CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-354.902117
Energy at 298.15K	-354.923678
HF Energy	-354.902117
Nuclear repulsion energy	444.232936

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	2993	48.64
2	A₁	3051	2918	37.56
3	A₁	3042	2910	192.22
4	A₁	3034	2903	11.17
5	A₁	3025	2894	0.94
6	A₁	3024	2893	1.15
7	A₁	1539	1472	9.44
8	A₁	1531	1465	0.65
9	A₁	1518	1453	0.08
10	A₁	1513	1448	0.00
11	A₁	1509	1444	0.00
12	A₁	1435	1373	2.89
13	A₁	1426	1364	0.29
14	A₁	1382	1322	0.03
15	A₁	1295	1239	0.01
16	A₁	1167	1116	0.77
17	A₁	1090	1043	0.55
18	A₁	1056	1010	0.28
19	A₁	1035	990	0.34
20	A₁	909	869	1.26
21	A₁	496	474	0.04
22	A₁	289	277	0.03
23	A₁	242	231	0.00
24	A₁	61	59	0.00
25	A₂	3124	2989	0.00
26	A₂	3086	2952	0.00
27	A₂	3067	2934	0.00
28	A₂	3051	2919	0.00
29	A₂	1525	1459	0.00
30	A₂	1356	1297	0.00
31	A₂	1338	1280	0.00
32	A₂	1319	1262	0.00
33	A₂	1240	1186	0.00
34	A₂	1053	1008	0.00
35	A₂	915	876	0.00
36	A₂	784	750	0.00
37	A₂	737	705	0.00
38	A₂	246	235	0.00
39	A₂	166	158	0.00
40	A₂	103	99	0.00
41	A₂	70	67	0.00
42	B₁	3124	2989	123.16
43	B₁	3093	2959	172.65
44	B₁	3077	2944	2.63
45	B₁	3057	2925	0.07
46	B₁	3048	2916	0.02
47	B₁	1525	1459	14.33
48	B₁	1352	1294	0.12
49	B₁	1343	1285	0.82
50	B₁	1281	1225	0.01
51	B₁	1215	1162	0.08
52	B₁	990	947	0.59
53	B₁	843	806	1.12
54	B₁	749	716	1.83
55	B₁	736	704	7.79
56	B₁	246	235	0.00
57	B₁	161	154	0.00
58	B₁	121	116	0.00
59	B₁	45	43	0.00
60	B₂	3128	2993	33.03
61	B₂	3050	2918	50.58
62	B₂	3040	2908	0.09
63	B₂	3028	2897	0.03
64	B₂	3023	2892	0.01
65	B₂	1536	1469	0.76
66	B₂	1525	1459	0.98
67	B₂	1513	1448	0.72
68	B₂	1509	1444	0.03
69	B₂	1436	1374	1.67
70	B₂	1426	1364	0.47
71	B₂	1412	1351	1.09
72	B₂	1341	1283	1.90
73	B₂	1249	1195	2.50
74	B₂	1119	1071	5.85
75	B₂	1087	1040	0.04
76	B₂	1081	1034	0.02
77	B₂	1016	972	0.04
78	B₂	911	872	3.06
79	B₂	456	437	0.11
80	B₂	395	378	0.04
81	B₂	159	152	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60708.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 58080.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G*

A	B	C
0.31216	0.01152	0.01132

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.359
C2	0.000	1.279	-0.478
C3	0.000	-1.279	-0.478
C4	0.000	2.558	0.360
C5	0.000	-2.558	0.360
C6	0.000	3.839	-0.477
C7	0.000	-3.839	-0.477
C8	0.000	5.110	0.369
C9	0.000	-5.110	0.369
H10	0.878	0.000	1.022
H11	-0.878	0.000	1.022
H12	0.878	1.280	-1.141
H13	-0.878	1.280	-1.141
H14	-0.878	-1.280	-1.141
H15	0.878	-1.280	-1.141
H16	0.878	2.559	1.023
H17	-0.878	2.559	1.023
H18	-0.878	-2.559	1.023
H19	0.878	-2.559	1.023
H20	-0.878	3.838	-1.139
H21	0.878	3.838	-1.139
H22	0.878	-3.838	-1.139
H23	-0.878	-3.838	-1.139
H24	0.000	6.010	-0.257
H25	-0.884	5.156	1.016
H26	0.884	5.156	1.016
H27	0.000	-6.010	-0.257
H28	0.884	-5.156	1.016
H29	-0.884	-5.156	1.016

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29
C1		1.5293	1.5293	2.5584	2.5584	3.9286	3.9286	5.1102	5.1102	1.1003	1.1003	2.1588	2.1588	2.1588	2.1588	2.7857	2.7857	2.7857	2.7857	4.2126	4.2126	4.2126	4.2126	6.0413	5.2720	5.2720	6.0413	5.2720	5.2720
C2	1.5293		2.5588	1.5292	3.9283	2.5592	5.1181	3.9234	6.4456	2.1587	2.1587	1.1003	1.1003	2.7855	2.7855	2.1593	2.1593	4.2141	4.2141	2.7845	2.7845	5.2341	5.2341	4.7355	4.2475	4.2475	7.2925	6.6652	6.6652
C3	1.5293	2.5588		3.9283	1.5292	5.1181	2.5592	6.4456	3.9234	2.1587	2.1587	2.7855	2.7855	1.1003	1.1003	4.2141	4.2141	2.1593	2.1593	5.2341	5.2341	2.7845	2.7845	7.2925	6.6652	6.6652	4.7355	4.2475	4.2475
C4	2.5584	1.5292	3.9283		5.1168	1.5293	6.4515	2.5518	7.6686	2.7849	2.7849	2.1587	2.1587	4.2136	4.2136	1.1004	1.1004	5.2344	5.2344	2.1573	2.1573	6.6281	6.6281	3.5060	2.8211	2.8211	8.5903	7.7922	7.7922
C5	2.5584	3.9283	1.5292	5.1168		6.4515	1.5293	7.6686	2.5518	2.7849	2.7849	4.2136	4.2136	2.1587	2.1587	5.2344	5.2344	1.1004	1.1004	6.6281	6.6281	2.1573	2.1573	8.5903	7.7922	7.7922	3.5060	2.8211	2.8211
C6	3.9286	2.5592	5.1181	1.5293	6.4515		7.6773	1.5272	8.9887	4.2135	4.2135	2.7860	2.7860	5.2353	5.2353	2.1581	2.1581	6.6295	6.6295	1.0994	1.0994	7.7551	7.7551	2.1822	2.1785	2.1785	9.8508	9.1601	9.1601
C7	3.9286	5.1181	2.5592	6.4515	1.5293	7.6773		8.9887	1.5272	4.2135	4.2135	5.2353	5.2353	2.7860	2.7860	6.6295	6.6295	2.1581	2.1581	7.7551	7.7551	1.0994	1.0994	9.8508	9.1601	9.1601	2.1822	2.1785	2.1785
C8	5.1102	3.9234	6.4456	2.5518	7.6686	1.5272	8.9887		10.2204	5.2261	5.2261	4.2102	4.2102	6.6243	6.6243	2.7762	2.7762	7.7470	7.7470	2.1592	2.1592	9.1168	9.1168	1.0960	1.0970	1.0970	11.1376	10.3241	10.3241
C9	5.1102	6.4456	3.9234	7.6686	2.5518	8.9887	1.5272	10.2204		5.2261	5.2261	6.6243	6.6243	4.2102	4.2102	7.7470	7.7470	2.7762	2.7762	9.1168	9.1168	2.1592	2.1592	11.1376	10.3241	10.3241	1.0960	1.0970	1.0970
H10	1.1003	2.1587	2.1587	2.7849	2.7849	4.2135	4.2135	5.2261	5.2261		1.7563	2.5136	3.0665	3.0665	2.5136	2.5590	3.1038	3.1038	2.5590	4.7418	4.4047	4.4047	4.7418	6.2069	5.4485	5.1556	6.2069	5.1556	5.4485
H11	1.1003	2.1587	2.1587	2.7849	2.7849	4.2135	4.2135	5.2261	5.2261	1.7563		3.0665	2.5136	2.5136	3.0665	3.1038	2.5590	2.5590	3.1038	4.4047	4.7418	4.7418	4.4047	6.2069	5.1556	5.4485	6.2069	5.4485	5.1556
H12	2.1588	1.1003	2.7855	2.1587	4.2136	2.7860	5.2353	4.2102	6.6243	2.5136	3.0665		1.7565	3.1039	2.5591	2.5141	3.0669	4.7438	4.4066	3.1032	2.5586	5.1177	5.4106	4.8916	4.7734	4.4361	7.3951	6.7872	7.0124
H13	2.1588	1.1003	2.7855	2.1587	4.2136	2.7860	5.2353	4.2102	6.6243	3.0665	2.5136	1.7565		2.5591	3.1039	3.0669	2.5141	4.4066	4.7438	2.5586	3.1032	5.4106	5.1177	4.8916	4.4361	4.7734	7.3951	7.0124	6.7872
H14	2.1588	2.7855	1.1003	4.2136	2.1587	5.2353	2.7860	6.6243	4.2102	3.0665	2.5136	3.1039	2.5591		1.7565	4.7438	4.4066	2.5141	3.0669	5.1177	5.4106	3.1032	2.5586	7.3951	6.7872	7.0124	4.8916	4.7734	4.4361
H15	2.1588	2.7855	1.1003	4.2136	2.1587	5.2353	2.7860	6.6243	4.2102	2.5136	3.0665	2.5591	3.1039	1.7565		4.4066	4.7438	3.0669	2.5141	5.4106	5.1177	2.5586	3.1032	7.3951	7.0124	6.7872	4.8916	4.4361	4.7734
H16	2.7857	2.1593	4.2141	1.1004	5.2344	2.1581	6.6295	2.7762	7.7470	2.5590	3.1038	2.5141	3.0669	4.7438	4.4066		1.7564	5.4111	5.1181	3.0647	2.5118	6.7525	6.9771	3.7838	3.1383	2.5965	8.7083	7.7146	7.9134
H17	2.7857	2.1593	4.2141	1.1004	5.2344	2.1581	6.6295	2.7762	7.7470	3.1038	2.5590	3.0669	2.5141	4.4066	4.7438	1.7564		5.1181	5.4111	2.5118	3.0647	6.9771	6.7525	3.7838	2.5965	3.1383	8.7083	7.9134	7.7146
H18	2.7857	4.2141	2.1593	5.2344	1.1004	6.6295	2.1581	7.7470	2.7762	3.1038	2.5590	4.7438	4.4066	2.5141	3.0669	5.4111	5.1181		1.7564	6.7525	6.9771	3.0647	2.5118	8.7083	7.7146	7.9134	3.7838	3.1383	2.5965
H19	2.7857	4.2141	2.1593	5.2344	1.1004	6.6295	2.1581	7.7470	2.7762	2.5590	3.1038	4.4066	4.7438	3.0669	2.5141	5.1181	5.4111	1.7564		6.9771	6.7525	2.5118	3.0647	8.7083	7.9134	7.7146	3.7838	2.5965	3.1383
H20	4.2126	2.7845	5.2341	2.1573	6.6281	1.0994	7.7551	2.1592	9.1168	4.7418	4.4047	3.1032	2.5586	5.1177	5.4106	3.0647	2.5118	6.7525	6.9771		1.7555	7.8744	7.6763	2.5027	2.5260	3.0799	9.9261	9.4147	9.2483
H21	4.2126	2.7845	5.2341	2.1573	6.6281	1.0994	7.7551	2.1592	9.1168	4.4047	4.7418	2.5586	3.1032	5.4106	5.1177	2.5118	3.0647	6.9771	6.7525	1.7555		7.6763	7.8744	2.5027	3.0799	2.5260	9.9261	9.2483	9.4147
H22	4.2126	5.2341	2.7845	6.6281	2.1573	7.7551	1.0994	9.1168	2.1592	4.4047	4.7418	5.1177	5.4106	3.1032	2.5586	6.7525	6.9771	3.0647	2.5118	7.8744	7.6763		1.7555	9.9261	9.4147	9.2483	2.5027	2.5260	3.0799
H23	4.2126	5.2341	2.7845	6.6281	2.1573	7.7551	1.0994	9.1168	2.1592	4.7418	4.4047	5.4106	5.1177	2.5586	3.1032	6.9771	6.7525	2.5118	3.0647	7.6763	7.8744	1.7555		9.9261	9.2483	9.4147	2.5027	3.0799	2.5260
H24	6.0413	4.7355	7.2925	3.5060	8.5903	2.1822	9.8508	1.0960	11.1376	6.2069	6.2069	4.8916	4.8916	7.3951	7.3951	3.7838	3.7838	8.7083	8.7083	2.5027	2.5027	9.9261	9.9261		1.7702	1.7702	12.0195	11.2724	11.2724
H25	5.2720	4.2475	6.6652	2.8211	7.7922	2.1785	9.1601	1.0970	10.3241	5.4485	5.1556	4.7734	4.4361	6.7872	7.0124	3.1383	2.5965	7.7146	7.9134	2.5260	3.0799	9.4147	9.2483	1.7702		1.7688	11.2724	10.4617	10.3111
H26	5.2720	4.2475	6.6652	2.8211	7.7922	2.1785	9.1601	1.0970	10.3241	5.1556	5.4485	4.4361	4.7734	7.0124	6.7872	2.5965	3.1383	7.9134	7.7146	3.0799	2.5260	9.2483	9.4147	1.7702	1.7688		11.2724	10.3111	10.4617
H27	6.0413	7.2925	4.7355	8.5903	3.5060	9.8508	2.1822	11.1376	1.0960	6.2069	6.2069	7.3951	7.3951	4.8916	4.8916	8.7083	8.7083	3.7838	3.7838	9.9261	9.9261	2.5027	2.5027	12.0195	11.2724	11.2724		1.7702	1.7702
H28	5.2720	6.6652	4.2475	7.7922	2.8211	9.1601	2.1785	10.3241	1.0970	5.1556	5.4485	6.7872	7.0124	4.7734	4.4361	7.7146	7.9134	3.1383	2.5965	9.4147	9.2483	2.5260	3.0799	11.2724	10.4617	10.3111	1.7702		1.7688
H29	5.2720	6.6652	4.2475	7.7922	2.8211	9.1601	2.1785	10.3241	1.0970	5.4485	5.1556	7.0124	6.7872	4.4361	4.7734	7.9134	7.7146	2.5965	3.1383	9.2483	9.4147	3.0799	2.5260	11.2724	10.3111	10.4617	1.7702	1.7688

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.546	C1	C2	H12	109.277
C1	C2	H13	109.277	C1	C3	C5	113.546
C1	C3	H14	109.277	C1	C3	H15	109.277
C2	C1	C3	113.568	C2	C1	H10	109.272
C2	C1	H11	109.272	C2	C4	C6	113.599
C2	C4	H16	109.316	C2	C4	H17	109.316
C3	C1	H10	109.272	C3	C1	H11	109.272
C3	C5	C7	113.599	C3	C5	H18	109.316
C3	C5	H19	109.316	C4	C2	H12	109.275
C4	C2	H13	109.275	C4	C6	C8	113.208
C4	C6	H20	109.209	C4	C6	H21	109.209
C5	C3	H14	109.275	C5	C3	H15	109.275
C5	C7	C9	113.208	C5	C7	H22	109.209
C5	C7	H23	109.209	C6	C4	H16	109.216
C6	C4	H17	109.216	C6	C8	H24	111.528
C6	C8	H25	111.178	C6	C8	H26	111.178
C7	C5	H14	96.635	C7	C5	H15	96.635
C7	C9	H27	111.528	C7	C9	H28	111.178
C7	C9	H29	111.178	C8	C6	H20	109.504
C8	C6	H21	109.504	C9	C7	H22	109.504
C9	C7	H23	109.504	H10	C1	H11	105.902
H12	C2	H13	105.908	H14	C3	H15	105.908
H16	C4	H17	105.889	H18	C5	H19	105.889
H20	C6	H21	105.950	H22	C7	H23	105.950
H24	C8	H25	107.651	H24	C8	H26	107.651
H25	C8	H26	107.460	H27	C9	H28	107.651
H27	C9	H29	107.651	H28	C9	H29	107.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.306
2	C	-0.306
3	C	-0.306
4	C	-0.299
5	C	-0.299
6	C	-0.304
7	C	-0.304
8	C	-0.508
9	C	-0.508
10	H	0.153
11	H	0.153
12	H	0.153
13	H	0.153
14	H	0.153
15	H	0.153
16	H	0.152
17	H	0.152
18	H	0.152
19	H	0.152
20	H	0.156
21	H	0.156
22	H	0.156
23	H	0.156
24	H	0.165
25	H	0.164
26	H	0.164
27	H	0.165
28	H	0.164
29	H	0.164

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.054	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.764	0.000	0.000
y	0.000	-62.212	0.000
z	0.000	0.000	-61.365

Traceless
	x	y	z
x	2.024	0.000	0.000
y	0.000	-1.647	0.000
z	0.000	0.000	-0.377

Polar
3z²-r²	-0.754
x²-y²	2.447
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.625	0.000	0.000
y	0.000	18.316	0.000
z	0.000	0.000	12.978

<r²> (average value of r²) Å²

<r²>	941.069
(<r²>)^1/2	30.677

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: B3PW91/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C9H20 (Nonane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)