CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-354.575440
Energy at 298.15K	-354.597095
HF Energy	-354.575440
Nuclear repulsion energy	445.217149

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3000	42.80
2	A₁	3066	2922	35.13
3	A₁	3057	2914	170.81
4	A₁	3050	2907	20.60
5	A₁	3040	2897	1.32
6	A₁	3039	2896	1.00
7	A₁	1540	1468	11.16
8	A₁	1533	1461	0.45
9	A₁	1520	1449	0.05
10	A₁	1514	1443	0.00
11	A₁	1510	1439	0.00
12	A₁	1438	1371	3.64
13	A₁	1433	1366	0.03
14	A₁	1385	1320	0.01
15	A₁	1296	1235	0.01
16	A₁	1175	1120	0.74
17	A₁	1103	1051	0.58
18	A₁	1070	1019	0.32
19	A₁	1044	995	0.32
20	A₁	916	873	1.40
21	A₁	498	475	0.04
22	A₁	291	277	0.03
23	A₁	244	233	0.00
24	A₁	61	59	0.00
25	A₂	3141	2994	0.00
26	A₂	3103	2957	0.00
27	A₂	3084	2939	0.00
28	A₂	3067	2924	0.00
29	A₂	1526	1455	0.00
30	A₂	1358	1295	0.00
31	A₂	1341	1278	0.00
32	A₂	1322	1260	0.00
33	A₂	1243	1184	0.00
34	A₂	1054	1005	0.00
35	A₂	916	873	0.00
36	A₂	785	748	0.00
37	A₂	739	704	0.00
38	A₂	249	237	0.00
39	A₂	167	159	0.00
40	A₂	104	99	0.00
41	A₂	70	67	0.00
42	B₁	3141	2994	110.26
43	B₁	3110	2964	162.71
44	B₁	3094	2949	1.54
45	B₁	3074	2930	0.16
46	B₁	3065	2921	0.04
47	B₁	1526	1455	15.34
48	B₁	1355	1291	0.12
49	B₁	1346	1283	0.84
50	B₁	1283	1223	0.00
51	B₁	1219	1161	0.09
52	B₁	991	944	0.62
53	B₁	844	804	1.15
54	B₁	751	715	1.87
55	B₁	738	704	7.97
56	B₁	248	237	0.00
57	B₁	162	154	0.00
58	B₁	122	116	0.00
59	B₁	45	43	0.00
60	B₂	3147	3000	31.09
61	B₂	3065	2922	45.92
62	B₂	3056	2912	0.06
63	B₂	3043	2900	0.02
64	B₂	3038	2895	0.01
65	B₂	1538	1466	0.96
66	B₂	1527	1455	1.03
67	B₂	1515	1444	0.71
68	B₂	1510	1439	0.03
69	B₂	1439	1372	1.97
70	B₂	1435	1368	1.16
71	B₂	1417	1350	0.68
72	B₂	1342	1279	1.50
73	B₂	1250	1191	1.55
74	B₂	1125	1073	6.25
75	B₂	1100	1048	0.06
76	B₂	1093	1042	0.10
77	B₂	1029	981	0.04
78	B₂	917	874	3.38
79	B₂	460	438	0.11
80	B₂	398	379	0.03
81	B₂	159	152	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60978.3 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 58118.4 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 PBE1PBE/6-31G**

A	B	C
0.31248	0.01159	0.01139

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.358
C2	0.000	1.276	-0.478
C3	0.000	-1.276	-0.478
C4	0.000	2.551	0.359
C5	0.000	-2.551	0.359
C6	0.000	3.828	-0.477
C7	0.000	-3.828	-0.477
C8	0.000	5.095	0.369
C9	0.000	-5.095	0.369
H10	0.878	0.000	1.021
H11	-0.878	0.000	1.021
H12	0.878	1.276	-1.141
H13	-0.878	1.276	-1.141
H14	-0.878	-1.276	-1.141
H15	0.878	-1.276	-1.141
H16	0.878	2.552	1.022
H17	-0.878	2.552	1.022
H18	-0.878	-2.552	1.022
H19	0.878	-2.552	1.022
H20	-0.878	3.826	-1.138
H21	0.878	3.826	-1.138
H22	0.878	-3.826	-1.138
H23	-0.878	-3.826	-1.138
H24	0.000	5.996	-0.254
H25	-0.884	5.137	1.017
H26	0.884	5.137	1.017
H27	0.000	-5.996	-0.254
H28	0.884	-5.137	1.017
H29	-0.884	-5.137	1.017

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		1.5255	1.5255	2.5510	2.5510	3.9176	3.9176	5.0948	5.0948	1.1001	1.1001	2.1555	2.1555	2.1555	2.1555	2.7788	2.7788	2.7788	2.7788	4.2014	4.2014	4.2014	4.2014	6.0270	5.2543	5.2543	6.0270	5.2543	5.2543
C2	1.5255		2.5513	1.5254	3.9171	2.5519	5.1032	3.9120	6.4266	2.1555	2.1555	1.1001	1.1001	2.7785	2.7785	2.1560	2.1560	4.2034	4.2034	2.7771	2.7771	5.2189	5.2189	4.7255	4.2343	4.2343	7.2749	6.6441	6.6441
C3	1.5255	2.5513		3.9171	1.5254	5.1032	2.5519	6.4266	3.9120	2.1555	2.1555	2.7785	2.7785	1.1001	1.1001	4.2034	4.2034	2.1560	2.1560	5.2189	5.2189	2.7771	2.7771	7.2749	6.6441	6.6441	4.7255	4.2343	4.2343
C4	2.5510	1.5254	3.9171		5.1020	1.5256	6.4330	2.5438	7.6458	2.7780	2.7780	2.1554	2.1554	4.2028	4.2028	1.1002	1.1002	5.2199	5.2199	2.1536	2.1536	6.6092	6.6092	3.4988	2.8114	2.8114	8.5687	7.7670	7.7670
C5	2.5510	3.9171	1.5254	5.1020		6.4330	1.5256	7.6458	2.5438	2.7780	2.7780	4.2028	4.2028	2.1554	2.1554	5.2199	5.2199	1.1002	1.1002	6.6092	6.6092	2.1536	2.1536	8.5687	7.7670	7.7670	3.4988	2.8114	2.8114
C6	3.9176	2.5519	5.1032	1.5256	6.4330		7.6551	1.5237	8.9624	4.2029	4.2029	2.7792	2.7792	5.2207	5.2207	2.1550	2.1550	6.6113	6.6113	1.0991	1.0991	7.7324	7.7324	2.1797	2.1744	2.1744	9.8259	9.1314	9.1314
C7	3.9176	5.1032	2.5519	6.4330	1.5256	7.6551		8.9624	1.5237	4.2029	4.2029	5.2207	5.2207	2.7792	2.7792	6.6113	6.6113	2.1550	2.1550	7.7324	7.7324	1.0991	1.0991	9.8259	9.1314	9.1314	2.1797	2.1744	2.1744
C8	5.0948	3.9120	6.4266	2.5438	7.6458	1.5237	8.9624		10.1895	5.2108	5.2108	4.1996	4.1996	6.6057	6.6057	2.7684	2.7684	7.7242	7.7242	2.1570	2.1570	9.0901	9.0901	1.0955	1.0966	1.0966	11.1081	10.2906	10.2906
C9	5.0948	6.4266	3.9120	7.6458	2.5438	8.9624	1.5237	10.1895		5.2108	5.2108	6.6057	6.6057	4.1996	4.1996	7.7242	7.7242	2.7684	2.7684	9.0901	9.0901	2.1570	2.1570	11.1081	10.2906	10.2906	1.0955	1.0966	1.0966
H10	1.1001	2.1555	2.1555	2.7780	2.7780	4.2029	4.2029	5.2108	5.2108		1.7561	2.5103	3.0636	3.0636	2.5103	2.5516	3.0975	3.0975	2.5516	4.7315	4.3937	4.3937	4.7315	6.1924	5.4312	5.1374	6.1924	5.1374	5.4312
H11	1.1001	2.1555	2.1555	2.7780	2.7780	4.2029	4.2029	5.2108	5.2108	1.7561		3.0636	2.5103	2.5103	3.0636	3.0975	2.5516	2.5516	3.0975	4.3937	4.7315	4.7315	4.3937	6.1924	5.1374	5.4312	6.1924	5.4312	5.1374
H12	2.1555	1.1001	2.7785	2.1554	4.2028	2.7792	5.2207	4.1996	6.6057	2.5103	3.0636		1.7562	3.0975	2.5515	2.5108	3.0640	4.7338	4.3960	3.0965	2.5506	5.1021	5.3957	4.8823	4.7616	4.4235	7.3779	6.7664	6.9921
H13	2.1555	1.1001	2.7785	2.1554	4.2028	2.7792	5.2207	4.1996	6.6057	3.0636	2.5103	1.7562		2.5515	3.0975	3.0640	2.5108	4.3960	4.7338	2.5506	3.0965	5.3957	5.1021	4.8823	4.4235	4.7616	7.3779	6.9921	6.7664
H14	2.1555	2.7785	1.1001	4.2028	2.1554	5.2207	2.7792	6.6057	4.1996	3.0636	2.5103	3.0975	2.5515		1.7562	4.7338	4.3960	2.5108	3.0640	5.1021	5.3957	3.0965	2.5506	7.3779	6.7664	6.9921	4.8823	4.7616	4.4235
H15	2.1555	2.7785	1.1001	4.2028	2.1554	5.2207	2.7792	6.6057	4.1996	2.5103	3.0636	2.5515	3.0975	1.7562		4.3960	4.7338	3.0640	2.5108	5.3957	5.1021	2.5506	3.0965	7.3779	6.9921	6.7664	4.8823	4.4235	4.7616
H16	2.7788	2.1560	4.2034	1.1002	5.2199	2.1550	6.6113	2.7684	7.7242	2.5516	3.0975	2.5108	3.0640	4.7338	4.3960		1.7561	5.3969	5.1032	3.0615	2.5081	6.7338	6.9589	3.7762	3.1291	2.5858	8.6865	7.6890	7.8883
H17	2.7788	2.1560	4.2034	1.1002	5.2199	2.1550	6.6113	2.7684	7.7242	3.0975	2.5516	3.0640	2.5108	4.3960	4.7338	1.7561		5.1032	5.3969	2.5081	3.0615	6.9589	6.7338	3.7762	2.5858	3.1291	8.6865	7.8883	7.6890
H18	2.7788	4.2034	2.1560	5.2199	1.1002	6.6113	2.1550	7.7242	2.7684	3.0975	2.5516	4.7338	4.3960	2.5108	3.0640	5.3969	5.1032		1.7561	6.7338	6.9589	3.0615	2.5081	8.6865	7.6890	7.8883	3.7762	3.1291	2.5858
H19	2.7788	4.2034	2.1560	5.2199	1.1002	6.6113	2.1550	7.7242	2.7684	2.5516	3.0975	4.3960	4.7338	3.0640	2.5108	5.1032	5.3969	1.7561		6.9589	6.7338	2.5081	3.0615	8.6865	7.8883	7.6890	3.7762	2.5858	3.1291
H20	4.2014	2.7771	5.2189	2.1536	6.6092	1.0991	7.7324	2.1570	9.0901	4.7315	4.3937	3.0965	2.5506	5.1021	5.3957	3.0615	2.5081	6.7338	6.9589		1.7552	7.8514	7.6527	2.5019	2.5227	3.0769	9.9009	9.3860	9.2192
H21	4.2014	2.7771	5.2189	2.1536	6.6092	1.0991	7.7324	2.1570	9.0901	4.3937	4.7315	2.5506	3.0965	5.3957	5.1021	2.5081	3.0615	6.9589	6.7338	1.7552		7.6527	7.8514	2.5019	3.0769	2.5227	9.9009	9.2192	9.3860
H22	4.2014	5.2189	2.7771	6.6092	2.1536	7.7324	1.0991	9.0901	2.1570	4.3937	4.7315	5.1021	5.3957	3.0965	2.5506	6.7338	6.9589	3.0615	2.5081	7.8514	7.6527		1.7552	9.9009	9.3860	9.2192	2.5019	2.5227	3.0769
H23	4.2014	5.2189	2.7771	6.6092	2.1536	7.7324	1.0991	9.0901	2.1570	4.7315	4.3937	5.3957	5.1021	2.5506	3.0965	6.9589	6.7338	2.5081	3.0615	7.6527	7.8514	1.7552		9.9009	9.2192	9.3860	2.5019	3.0769	2.5227
H24	6.0270	4.7255	7.2749	3.4988	8.5687	2.1797	9.8259	1.0955	11.1081	6.1924	6.1924	4.8823	4.8823	7.3779	7.3779	3.7762	3.7762	8.6865	8.6865	2.5019	2.5019	9.9009	9.9009		1.7699	1.7699	11.9916	11.2403	11.2403
H25	5.2543	4.2343	6.6441	2.8114	7.7670	2.1744	9.1314	1.0966	10.2906	5.4312	5.1374	4.7616	4.4235	6.7664	6.9921	3.1291	2.5858	7.6890	7.8883	2.5227	3.0769	9.3860	9.2192	1.7699		1.7682	11.2403	10.4258	10.2747
H26	5.2543	4.2343	6.6441	2.8114	7.7670	2.1744	9.1314	1.0966	10.2906	5.1374	5.4312	4.4235	4.7616	6.9921	6.7664	2.5858	3.1291	7.8883	7.6890	3.0769	2.5227	9.2192	9.3860	1.7699	1.7682		11.2403	10.2747	10.4258
H27	6.0270	7.2749	4.7255	8.5687	3.4988	9.8259	2.1797	11.1081	1.0955	6.1924	6.1924	7.3779	7.3779	4.8823	4.8823	8.6865	8.6865	3.7762	3.7762	9.9009	9.9009	2.5019	2.5019	11.9916	11.2403	11.2403		1.7699	1.7699
H28	5.2543	6.6441	4.2343	7.7670	2.8114	9.1314	2.1744	10.2906	1.0966	5.1374	5.4312	6.7664	6.9921	4.7616	4.4235	7.6890	7.8883	3.1291	2.5858	9.3860	9.2192	2.5227	3.0769	11.2403	10.4258	10.2747	1.7699		1.7682
H29	5.2543	6.6441	4.2343	7.7670	2.8114	9.1314	2.1744	10.2906	1.0966	5.4312	5.1374	6.9921	6.7664	4.4235	4.7616	7.8883	7.6890	2.5858	3.1291	9.2192	9.3860	3.0769	2.5227	11.2403	10.2747	10.4258	1.7699	1.7682

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.474	C1	C2	H12	109.293
C1	C2	H13	109.293	C1	C3	C5	113.474
C1	C3	H14	109.293	C1	C3	H15	109.293
C2	C1	C3	113.490	C2	C1	H10	109.290
C2	C1	H11	109.290	C2	C4	C6	113.527
C2	C4	H16	109.332	C2	C4	H17	109.332
C3	C1	H10	109.290	C3	C1	H11	109.290
C3	C5	C7	113.527	C3	C5	H18	109.332
C3	C5	H19	109.332	C4	C2	H12	109.293
C4	C2	H13	109.293	C4	C6	C8	113.065
C4	C6	H20	109.192	C4	C6	H21	109.192
C5	C3	H14	109.293	C5	C3	H15	109.293
C5	C7	C9	113.065	C5	C7	H22	109.192
C5	C7	H23	109.192	C6	C4	H16	109.236
C6	C4	H17	109.236	C6	C8	H24	111.604
C6	C8	H25	111.110	C6	C8	H26	111.110
C7	C5	H14	96.552	C7	C5	H15	96.552
C7	C9	H27	111.604	C7	C9	H28	111.110
C7	C9	H29	111.110	C8	C6	H20	109.586
C8	C6	H21	109.586	C9	C7	H22	109.586
C9	C7	H23	109.586	H10	C1	H11	105.910
H12	C2	H13	105.918	H14	C3	H15	105.918
H16	C4	H17	105.896	H18	C5	H19	105.896
H20	C6	H21	105.971	H22	C7	H23	105.971
H24	C8	H25	107.686	H24	C8	H26	107.686
H25	C8	H26	107.454	H27	C9	H28	107.686
H27	C9	H29	107.686	H28	C9	H29	107.454

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.317
2	C	-0.316
3	C	-0.316
4	C	-0.310
5	C	-0.310
6	C	-0.316
7	C	-0.316
8	C	-0.520
9	C	-0.520
10	H	0.158
11	H	0.158
12	H	0.158
13	H	0.158
14	H	0.158
15	H	0.158
16	H	0.158
17	H	0.158
18	H	0.158
19	H	0.158
20	H	0.162
21	H	0.162
22	H	0.162
23	H	0.162
24	H	0.170
25	H	0.168
26	H	0.168
27	H	0.170
28	H	0.168
29	H	0.168

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	-59.890	0.000	0.000
y	0.000	-62.352	0.000
z	0.000	0.000	-61.526

Traceless
	x	y	z
x	2.049	0.000	0.000
y	0.000	-1.644	0.000
z	0.000	0.000	-0.405

Polar
3z²-r²	-0.811
x²-y²	2.462
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	12.562	0.000	0.000
y	0.000	18.175	0.000
z	0.000	0.000	12.917

<r²> (average value of r²) Å²

<r²>	936.001
(<r²>)^1/2	30.594

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: PBE1PBE/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
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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
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All results from a given calculation for C9H20 (Nonane)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)