CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-354.591248
Energy at 298.15K	-354.612908
HF Energy	-354.591248
Nuclear repulsion energy	444.966945

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	3019	36.32
2	A₁	3050	2932	19.65
3	A₁	3042	2925	175.75
4	A₁	3035	2918	37.23
5	A₁	3027	2911	0.78
6	A₁	3025	2909	2.40
7	A₁	1486	1429	11.25
8	A₁	1479	1422	1.11
9	A₁	1466	1410	0.25
10	A₁	1462	1406	0.00
11	A₁	1458	1401	0.02
12	A₁	1412	1357	0.32
13	A₁	1396	1343	1.84
14	A₁	1356	1304	0.01
15	A₁	1268	1220	0.01
16	A₁	1166	1121	0.66
17	A₁	1104	1062	0.63
18	A₁	1072	1031	0.36
19	A₁	1039	999	0.24
20	A₁	911	876	1.44
21	A₁	498	479	0.04
22	A₁	290	279	0.03
23	A₁	245	235	0.00
24	A₁	61	58	0.00
25	A₂	3132	3011	0.00
26	A₂	3091	2972	0.00
27	A₂	3073	2955	0.00
28	A₂	3057	2939	0.00
29	A₂	1469	1412	0.00
30	A₂	1331	1280	0.00
31	A₂	1313	1262	0.00
32	A₂	1295	1245	0.00
33	A₂	1216	1170	0.00
34	A₂	1034	994	0.00
35	A₂	902	867	0.00
36	A₂	777	748	0.00
37	A₂	738	710	0.00
38	A₂	253	243	0.00
39	A₂	169	163	0.00
40	A₂	104	100	0.00
41	A₂	70	68	0.00
42	B₁	3132	3011	92.69
43	B₁	3097	2978	162.17
44	B₁	3083	2964	1.57
45	B₁	3063	2945	0.17
46	B₁	3054	2936	0.05
47	B₁	1469	1412	14.65
48	B₁	1326	1275	0.14
49	B₁	1320	1269	0.72
50	B₁	1257	1208	0.00
51	B₁	1194	1148	0.12
52	B₁	973	935	0.62
53	B₁	833	801	1.11
54	B₁	747	718	2.01
55	B₁	739	711	7.31
56	B₁	252	243	0.00
57	B₁	164	157	0.00
58	B₁	124	119	0.00
59	B₁	45	43	0.00
60	B₂	3140	3019	27.95
61	B₂	3050	2932	46.11
62	B₂	3041	2924	0.46
63	B₂	3029	2913	0.08
64	B₂	3025	2909	0.00
65	B₂	1483	1426	0.65
66	B₂	1473	1416	0.72
67	B₂	1461	1405	0.81
68	B₂	1458	1402	0.00
69	B₂	1417	1362	0.17
70	B₂	1402	1348	3.25
71	B₂	1385	1332	0.11
72	B₂	1314	1263	2.13
73	B₂	1224	1177	3.82
74	B₂	1113	1070	2.16
75	B₂	1101	1059	0.09
76	B₂	1093	1051	0.13
77	B₂	1032	993	0.09
78	B₂	910	875	2.80
79	B₂	460	443	0.10
80	B₂	397	382	0.02
81	B₂	158	152	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60275.3 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 57954.7 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/cc-pVDZ

A	B	C
0.31212	0.01159	0.01139

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.357
C2	0.000	1.275	-0.476
C3	0.000	-1.275	-0.476
C4	0.000	2.550	0.357
C5	0.000	-2.550	0.357
C6	0.000	3.827	-0.475
C7	0.000	-3.827	-0.475
C8	0.000	5.094	0.367
C9	0.000	-5.094	0.367
H10	0.881	0.000	1.025
H11	-0.881	0.000	1.025
H12	0.881	1.275	-1.143
H13	-0.881	1.275	-1.143
H14	-0.881	-1.275	-1.143
H15	0.881	-1.275	-1.143
H16	0.881	2.551	1.025
H17	-0.881	2.551	1.025
H18	-0.881	-2.551	1.025
H19	0.881	-2.551	1.025
H20	-0.881	3.824	-1.142
H21	0.881	3.824	-1.142
H22	0.881	-3.824	-1.142
H23	-0.881	-3.824	-1.142
H24	0.000	5.999	-0.259
H25	-0.888	5.140	1.019
H26	0.888	5.140	1.019
H27	0.000	-5.999	-0.259
H28	0.888	-5.140	1.019
H29	-0.888	-5.140	1.019

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		1.5232	1.5232	2.5505	2.5505	3.9161	3.9161	5.0939	5.0939	1.1058	1.1058	2.1576	2.1576	2.1576	2.1576	2.7804	2.7804	2.7804	2.7804	4.2012	4.2012	4.2012	4.2012	6.0305	5.2577	5.2577	6.0305	5.2577	5.2577
C2	1.5232		2.5506	1.5230	3.9154	2.5514	5.1020	3.9104	6.4247	2.1576	2.1576	1.1058	1.1058	2.7799	2.7799	2.1580	2.1580	4.2036	4.2036	2.7781	2.7781	5.2180	5.2180	4.7286	4.2375	4.2375	7.2775	6.6465	6.6465
C3	1.5232	2.5506		3.9154	1.5230	5.1020	2.5514	6.4247	3.9104	2.1576	2.1576	2.7799	2.7799	1.1058	1.1058	4.2036	4.2036	2.1580	2.1580	5.2180	5.2180	2.7781	2.7781	7.2775	6.6465	6.6465	4.7286	4.2375	4.2375
C4	2.5505	1.5230	3.9154		5.1010	1.5235	6.4312	2.5434	7.6443	2.7799	2.7799	2.1576	2.1576	4.2030	4.2030	1.1060	1.1060	5.2200	5.2200	2.1555	2.1555	6.6078	6.6078	3.5031	2.8162	2.8162	8.5716	7.7696	7.7696
C5	2.5505	3.9154	1.5230	5.1010		6.4312	1.5235	7.6443	2.5434	2.7799	2.7799	4.2030	4.2030	2.1576	2.1576	5.2200	5.2200	1.1060	1.1060	6.6078	6.6078	2.1555	2.1555	8.5716	7.7696	7.7696	3.5031	2.8162	2.8162
C6	3.9161	2.5514	5.1020	1.5235	6.4312		7.6533	1.5215	8.9602	4.2036	4.2036	2.7809	2.7809	5.2204	5.2204	2.1575	2.1575	6.6108	6.6108	1.1049	1.1049	7.7305	7.7305	2.1830	2.1782	2.1782	9.8280	9.1333	9.1333
C7	3.9161	5.1020	2.5514	6.4312	1.5235	7.6533		8.9602	1.5215	4.2036	4.2036	5.2204	5.2204	2.7809	2.7809	6.6108	6.6108	2.1575	2.1575	7.7305	7.7305	1.1049	1.1049	9.8280	9.1333	9.1333	2.1830	2.1782	2.1782
C8	5.0939	3.9104	6.4247	2.5434	7.6443	1.5215	8.9602		10.1877	5.2112	5.2112	4.2001	4.2001	6.6049	6.6049	2.7705	2.7705	7.7236	7.7236	2.1599	2.1599	9.0879	9.0879	1.1007	1.1023	1.1023	11.1105	10.2928	10.2928
C9	5.0939	6.4247	3.9104	7.6443	2.5434	8.9602	1.5215	10.1877		5.2112	5.2112	6.6049	6.6049	4.2001	4.2001	7.7236	7.7236	2.7705	2.7705	9.0879	9.0879	2.1599	2.1599	11.1105	10.2928	10.2928	1.1007	1.1023	1.1023
H10	1.1058	2.1576	2.1576	2.7799	2.7799	4.2036	4.2036	5.2112	5.2112		1.7625	2.5158	3.0718	3.0718	2.5158	2.5510	3.1007	3.1007	2.5510	4.7358	4.3958	4.3958	4.7358	6.1979	5.4357	5.1398	6.1979	5.1398	5.4357
H11	1.1058	2.1576	2.1576	2.7799	2.7799	4.2036	4.2036	5.2112	5.2112	1.7625		3.0718	2.5158	2.5158	3.0718	3.1007	2.5510	2.5510	3.1007	4.3958	4.7358	4.7358	4.3958	6.1979	5.1398	5.4357	6.1979	5.4357	5.1398
H12	2.1576	1.1058	2.7799	2.1576	4.2030	2.7809	5.2204	4.2001	6.6049	2.5158	3.0718		1.7626	3.1003	2.5505	2.5163	3.0722	4.7382	4.3982	3.0990	2.5492	5.0997	5.3955	4.8859	4.7688	4.4285	7.3806	6.7697	6.9971
H13	2.1576	1.1058	2.7799	2.1576	4.2030	2.7809	5.2204	4.2001	6.6049	3.0718	2.5158	1.7626		2.5505	3.1003	3.0722	2.5163	4.3982	4.7382	2.5492	3.0990	5.3955	5.0997	4.8859	4.4285	4.7688	7.3806	6.9971	6.7697
H14	2.1576	2.7799	1.1058	4.2030	2.1576	5.2204	2.7809	6.6049	4.2001	3.0718	2.5158	3.1003	2.5505		1.7626	4.7382	4.3982	2.5163	3.0722	5.0997	5.3955	3.0990	2.5492	7.3806	6.7697	6.9971	4.8859	4.7688	4.4285
H15	2.1576	2.7799	1.1058	4.2030	2.1576	5.2204	2.7809	6.6049	4.2001	2.5158	3.0718	2.5505	3.1003	1.7626		4.3982	4.7382	3.0722	2.5163	5.3955	5.0997	2.5492	3.0990	7.3806	6.9971	6.7697	4.8859	4.4285	4.7688
H16	2.7804	2.1580	4.2036	1.1060	5.2200	2.1575	6.6108	2.7705	7.7236	2.5510	3.1007	2.5163	3.0722	4.7382	4.3982		1.7627	5.3979	5.1020	3.0699	2.5137	6.7338	6.9605	3.7835	3.1356	2.5888	8.6907	7.6908	7.8917
H17	2.7804	2.1580	4.2036	1.1060	5.2200	2.1575	6.6108	2.7705	7.7236	3.1007	2.5510	3.0722	2.5163	4.3982	4.7382	1.7627		5.1020	5.3979	2.5137	3.0699	6.9605	6.7338	3.7835	2.5888	3.1356	8.6907	7.8917	7.6908
H18	2.7804	4.2036	2.1580	5.2200	1.1060	6.6108	2.1575	7.7236	2.7705	3.1007	2.5510	4.7382	4.3982	2.5163	3.0722	5.3979	5.1020		1.7627	6.7338	6.9605	3.0699	2.5137	8.6907	7.6908	7.8917	3.7835	3.1356	2.5888
H19	2.7804	4.2036	2.1580	5.2200	1.1060	6.6108	2.1575	7.7236	2.7705	2.5510	3.1007	4.3982	4.7382	3.0722	2.5163	5.1020	5.3979	1.7627		6.9605	6.7338	2.5137	3.0699	8.6907	7.8917	7.6908	3.7835	2.5888	3.1356
H20	4.2012	2.7781	5.2180	2.1555	6.6078	1.1049	7.7305	2.1599	9.0879	4.7358	4.3958	3.0990	2.5492	5.0997	5.3955	3.0699	2.5137	6.7338	6.9605		1.7617	7.8491	7.6489	2.5067	2.5299	3.0868	9.9022	9.3891	9.2211
H21	4.2012	2.7781	5.2180	2.1555	6.6078	1.1049	7.7305	2.1599	9.0879	4.3958	4.7358	2.5492	3.0990	5.3955	5.0997	2.5137	3.0699	6.9605	6.7338	1.7617		7.6489	7.8491	2.5067	3.0868	2.5299	9.9022	9.2211	9.3891
H22	4.2012	5.2180	2.7781	6.6078	2.1555	7.7305	1.1049	9.0879	2.1599	4.3958	4.7358	5.0997	5.3955	3.0990	2.5492	6.7338	6.9605	3.0699	2.5137	7.8491	7.6489		1.7617	9.9022	9.3891	9.2211	2.5067	2.5299	3.0868
H23	4.2012	5.2180	2.7781	6.6078	2.1555	7.7305	1.1049	9.0879	2.1599	4.7358	4.3958	5.3955	5.0997	2.5492	3.0990	6.9605	6.7338	2.5137	3.0699	7.6489	7.8491	1.7617		9.9022	9.2211	9.3891	2.5067	3.0868	2.5299
H24	6.0305	4.7286	7.2775	3.5031	8.5716	2.1830	9.8280	1.1007	11.1105	6.1979	6.1979	4.8859	4.8859	7.3806	7.3806	3.7835	3.7835	8.6907	8.6907	2.5067	2.5067	9.9022	9.9022		1.7777	1.7777	11.9979	11.2470	11.2470
H25	5.2577	4.2375	6.6465	2.8162	7.7696	2.1782	9.1333	1.1023	10.2928	5.4357	5.1398	4.7688	4.4285	6.7697	6.9971	3.1356	2.5888	7.6908	7.8917	2.5299	3.0868	9.3891	9.2211	1.7777		1.7756	11.2470	10.4319	10.2796
H26	5.2577	4.2375	6.6465	2.8162	7.7696	2.1782	9.1333	1.1023	10.2928	5.1398	5.4357	4.4285	4.7688	6.9971	6.7697	2.5888	3.1356	7.8917	7.6908	3.0868	2.5299	9.2211	9.3891	1.7777	1.7756		11.2470	10.2796	10.4319
H27	6.0305	7.2775	4.7286	8.5716	3.5031	9.8280	2.1830	11.1105	1.1007	6.1979	6.1979	7.3806	7.3806	4.8859	4.8859	8.6907	8.6907	3.7835	3.7835	9.9022	9.9022	2.5067	2.5067	11.9979	11.2470	11.2470		1.7777	1.7777
H28	5.2577	6.6465	4.2375	7.7696	2.8162	9.1333	2.1782	10.2928	1.1023	5.1398	5.4357	6.7697	6.9971	4.7688	4.4285	7.6908	7.8917	3.1356	2.5888	9.3891	9.2211	2.5299	3.0868	11.2470	10.4319	10.2796	1.7777		1.7756
H29	5.2577	6.6465	4.2375	7.7696	2.8162	9.1333	2.1782	10.2928	1.1023	5.4357	5.1398	6.9971	6.7697	4.4285	4.7688	7.8917	7.6908	2.5888	3.1356	9.2211	9.3891	3.0868	2.5299	11.2470	10.2796	10.4319	1.7777	1.7756

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.706	C1	C2	H12	109.281
C1	C2	H13	109.281	C1	C3	C5	113.706
C1	C3	H14	109.281	C1	C3	H15	109.281
C2	C1	C3	113.707	C2	C1	H10	109.286
C2	C1	H11	109.286	C2	C4	C6	113.745
C2	C4	H16	109.314	C2	C4	H17	109.314
C3	C1	H10	109.286	C3	C1	H11	109.286
C3	C5	C7	113.745	C3	C5	H18	109.314
C3	C5	H19	109.314	C4	C2	H12	109.289
C4	C2	H13	109.289	C4	C6	C8	113.284
C4	C6	H20	109.150	C4	C6	H21	109.150
C5	C3	H14	109.289	C5	C3	H15	109.289
C5	C7	C9	113.284	C5	C7	H22	109.150
C5	C7	H23	109.150	C6	C4	H16	109.243
C6	C4	H17	109.243	C6	C8	H24	111.704
C6	C8	H25	111.224	C6	C8	H26	111.224
C7	C5	H14	96.615	C7	C5	H15	96.615
C7	C9	H27	111.704	C7	C9	H28	111.224
C7	C9	H29	111.224	C8	C6	H20	109.623
C8	C6	H21	109.623	C9	C7	H22	109.623
C9	C7	H23	109.623	H10	C1	H11	105.679
H12	C2	H13	105.685	H14	C3	H15	105.685
H16	C4	H17	105.668	H18	C5	H19	105.668
H20	C6	H21	105.731	H22	C7	H23	105.731
H24	C8	H25	107.590	H24	C8	H26	107.590
H25	C8	H26	107.295	H27	C9	H28	107.590
H27	C9	H29	107.590	H28	C9	H29	107.295

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.063
2	C	-0.064
3	C	-0.064
4	C	-0.069
5	C	-0.069
6	C	-0.102
7	C	-0.102
8	C	-0.070
9	C	-0.070
10	H	0.030
11	H	0.030
12	H	0.030
13	H	0.030
14	H	0.030
15	H	0.030
16	H	0.030
17	H	0.030
18	H	0.030
19	H	0.030
20	H	0.033
21	H	0.033
22	H	0.033
23	H	0.033
24	H	0.038
25	H	0.041
26	H	0.041
27	H	0.038
28	H	0.041
29	H	0.041

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	-0.062	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.487	0.000	0.000
y	0.000	-62.805	0.000
z	0.000	0.000	-62.183

Traceless
	x	y	z
x	2.007	0.000	0.000
y	0.000	-1.470	0.000
z	0.000	0.000	-0.537

Polar
3z²-r²	-1.074
x²-y²	2.318
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	13.191	0.000	0.000
y	0.000	19.579	0.000
z	0.000	0.000	13.884

<r²> (average value of r²) Å²

<r²>	936.369
(<r²>)^1/2	30.600

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: PBE1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)