CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-353.787672
Energy at 298.15K	-353.809281
HF Energy	-352.531536
Nuclear repulsion energy	445.076473

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3004	42.43
2	A₁	3072	2919	63.33
3	A₁	3070	2917	108.07
4	A₁	3062	2910	45.35
5	A₁	3052	2900	2.12
6	A₁	3051	2899	0.61
7	A₁	1549	1472	22.09
8	A₁	1542	1465	0.03
9	A₁	1530	1454	0.06
10	A₁	1524	1448	0.01
11	A₁	1520	1445	0.00
12	A₁	1447	1375	5.85
13	A₁	1428	1357	0.35
14	A₁	1383	1314	0.03
15	A₁	1294	1230	0.01
16	A₁	1178	1120	0.70
17	A₁	1110	1054	0.68
18	A₁	1072	1019	0.43
19	A₁	1047	995	0.25
20	A₁	920	874	1.22
21	A₁	505	480	0.01
22	A₁	296	281	0.01
23	A₁	245	233	0.00
24	A₁	63	60	0.00
25	A₂	3160	3003	0.00
26	A₂	3125	2969	0.00
27	A₂	3107	2952	0.00
28	A₂	3091	2937	0.00
29	A₂	1540	1464	0.00
30	A₂	1371	1302	0.00
31	A₂	1350	1283	0.00
32	A₂	1334	1267	0.00
33	A₂	1255	1193	0.00
34	A₂	1062	1009	0.00
35	A₂	925	879	0.00
36	A₂	788	749	0.00
37	A₂	728	692	0.00
38	A₂	252	240	0.00
39	A₂	153	146	0.00
40	A₂	100	95	0.00
41	A₂	51	48	0.00
42	B₁	3160	3003	108.10
43	B₁	3130	2974	151.07
44	B₁	3117	2962	0.19
45	B₁	3097	2943	0.39
46	B₁	3088	2934	0.06
47	B₁	1540	1464	19.50
48	B₁	1366	1298	0.07
49	B₁	1358	1290	1.15
50	B₁	1295	1231	0.04
51	B₁	1231	1169	0.03
52	B₁	999	950	0.40
53	B₁	851	809	0.80
54	B₁	747	710	1.58
55	B₁	718	683	6.97
56	B₁	251	239	0.00
57	B₁	154	147	0.00
58	B₁	106	100	0.00
59	B₁	41	39	0.00
60	B₂	3161	3004	28.86
61	B₂	3071	2919	44.95
62	B₂	3069	2917	1.36
63	B₂	3056	2904	0.02
64	B₂	3050	2898	0.00
65	B₂	1547	1470	1.55
66	B₂	1536	1459	1.87
67	B₂	1525	1450	0.57
68	B₂	1520	1444	0.00
69	B₂	1447	1375	4.98
70	B₂	1429	1358	0.44
71	B₂	1414	1344	0.50
72	B₂	1341	1274	0.31
73	B₂	1248	1186	0.07
74	B₂	1128	1072	8.70
75	B₂	1106	1051	0.14
76	B₂	1098	1044	0.07
77	B₂	1031	979	0.08
78	B₂	922	876	3.08
79	B₂	464	441	0.10
80	B₂	404	384	0.04
81	B₂	163	154	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61243.0 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 58199.2 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 MP2/6-311G*

A	B	C
0.31149	0.01158	0.01138

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.276	-0.482
C3	0.000	-1.276	-0.482
C4	0.000	2.552	0.360
C5	0.000	-2.552	0.360
C6	0.000	3.829	-0.479
C7	0.000	-3.829	-0.479
C8	0.000	5.097	0.373
C9	0.000	-5.097	0.373
H10	0.879	0.000	1.018
H11	-0.879	0.000	1.018
H12	0.879	1.276	-1.140
H13	-0.879	1.276	-1.140
H14	-0.879	-1.276	-1.140
H15	0.879	-1.276	-1.140
H16	0.879	2.552	1.018
H17	-0.879	2.552	1.018
H18	-0.879	-2.552	1.018
H19	0.879	-2.552	1.018
H20	-0.878	3.826	-1.136
H21	0.878	3.826	-1.136
H22	0.878	-3.826	-1.136
H23	-0.878	-3.826	-1.136
H24	0.000	5.998	-0.246
H25	-0.883	5.134	1.017
H26	0.883	5.134	1.017
H27	0.000	-5.998	-0.246
H28	0.883	-5.134	1.017
H29	-0.883	-5.134	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		1.5283	1.5283	2.5518	2.5518	3.9199	3.9199	5.0971	5.0971	1.0981	1.0981	2.1561	2.1561	2.1561	2.1561	2.7778	2.7778	2.7778	2.7778	4.2011	4.2011	4.2011	4.2011	6.0287	5.2506	5.2506	6.0287	5.2506	5.2506
C2	1.5283		2.5520	1.5281	3.9191	2.5531	5.1051	3.9155	6.4301	2.1562	2.1562	1.0981	1.0981	2.7781	2.7781	2.1560	2.1560	4.2037	4.2037	2.7755	2.7755	5.2184	5.2184	4.7281	4.2319	4.2319	7.2780	6.6417	6.6417
C3	1.5283	2.5520		3.9191	1.5281	5.1051	2.5531	6.4301	3.9155	2.1562	2.1562	2.7781	2.7781	1.0981	1.0981	4.2037	4.2037	2.1560	2.1560	5.2184	5.2184	2.7755	2.7755	7.2780	6.6417	6.6417	4.7281	4.2319	4.2319
C4	2.5518	1.5281	3.9191		5.1035	1.5282	6.4358	2.5453	7.6489	2.7780	2.7780	2.1561	2.1561	4.2038	4.2038	1.0982	1.0982	5.2202	5.2202	2.1525	2.1525	6.6096	6.6096	3.4992	2.8071	2.8071	8.5714	7.7640	7.7640
C5	2.5518	3.9191	1.5281	5.1035		6.4358	1.5282	7.6489	2.5453	2.7780	2.7780	4.2038	4.2038	2.1561	2.1561	5.2202	5.2202	1.0982	1.0982	6.6096	6.6096	2.1525	2.1525	8.5714	7.7640	7.7640	3.4992	2.8071	2.8071
C6	3.9199	2.5531	5.1051	1.5282	6.4358		7.6582	1.5279	8.9668	4.2043	4.2043	2.7799	2.7799	5.2220	5.2220	2.1556	2.1556	6.6127	6.6127	1.0968	1.0968	7.7334	7.7334	2.1817	2.1731	2.1731	9.8301	9.1298	9.1298
C7	3.9199	5.1051	2.5531	6.4358	1.5282	7.6582		8.9668	1.5279	4.2043	4.2043	5.2220	5.2220	2.7799	2.7799	6.6127	6.6127	2.1556	2.1556	7.7334	7.7334	1.0968	1.0968	9.8301	9.1298	9.1298	2.1817	2.1731	2.1731
C8	5.0971	3.9155	6.4301	2.5453	7.6489	1.5279	8.9668		10.1941	5.2123	5.2123	4.2028	4.2028	6.6088	6.6088	2.7691	2.7691	7.7259	7.7259	2.1599	2.1599	9.0926	9.0926	1.0933	1.0939	1.0939	11.1126	10.2891	10.2891
C9	5.0971	6.4301	3.9155	7.6489	2.5453	8.9668	1.5279	10.1941		5.2123	5.2123	6.6088	6.6088	4.2028	4.2028	7.7259	7.7259	2.7691	2.7691	9.0926	9.0926	2.1599	2.1599	11.1126	10.2891	10.2891	1.0933	1.0939	1.0939
H10	1.0981	2.1562	2.1562	2.7780	2.7780	4.2043	4.2043	5.2123	5.2123		1.7576	2.5069	3.0617	3.0617	2.5069	2.5516	3.0984	3.0984	2.5516	4.7295	4.3911	4.3911	4.7295	6.1926	5.4278	5.1338	6.1926	5.1338	5.4278
H11	1.0981	2.1562	2.1562	2.7780	2.7780	4.2043	4.2043	5.2123	5.2123	1.7576		3.0617	2.5069	2.5069	3.0617	3.0984	2.5516	2.5516	3.0984	4.3911	4.7295	4.7295	4.3911	6.1926	5.1338	5.4278	6.1926	5.4278	5.1338
H12	2.1561	1.0981	2.7781	2.1561	4.2038	2.7799	5.2220	4.2028	6.6088	2.5069	3.0617		1.7577	3.0986	2.5518	2.5068	3.0616	4.7324	4.3939	3.0969	2.5503	5.1021	5.3961	4.8859	4.7584	4.4200	7.3813	6.7629	6.9887
H13	2.1561	1.0981	2.7781	2.1561	4.2038	2.7799	5.2220	4.2028	6.6088	3.0617	2.5069	1.7577		2.5518	3.0986	3.0616	2.5068	4.3939	4.7324	2.5503	3.0969	5.3961	5.1021	4.8859	4.4200	4.7584	7.3813	6.9887	6.7629
H14	2.1561	2.7781	1.0981	4.2038	2.1561	5.2220	2.7799	6.6088	4.2028	3.0617	2.5069	3.0986	2.5518		1.7577	4.7324	4.3939	2.5068	3.0616	5.1021	5.3961	3.0969	2.5503	7.3813	6.7629	6.9887	4.8859	4.7584	4.4200
H15	2.1561	2.7781	1.0981	4.2038	2.1561	5.2220	2.7799	6.6088	4.2028	2.5069	3.0617	2.5518	3.0986	1.7577		4.3939	4.7324	3.0616	2.5068	5.3961	5.1021	2.5503	3.0969	7.3813	6.9887	6.7629	4.8859	4.4200	4.7584
H16	2.7778	2.1560	4.2037	1.0982	5.2202	2.1556	6.6127	2.7691	7.7259	2.5516	3.0984	2.5068	3.0616	4.7324	4.3939		1.7577	5.3973	5.1031	3.0583	2.5033	6.7318	6.9573	3.7748	3.1262	2.5822	8.6873	7.6853	7.8848
H17	2.7778	2.1560	4.2037	1.0982	5.2202	2.1556	6.6127	2.7691	7.7259	3.0984	2.5516	3.0616	2.5068	4.3939	4.7324	1.7577		5.1031	5.3973	2.5033	3.0583	6.9573	6.7318	3.7748	2.5822	3.1262	8.6873	7.8848	7.6853
H18	2.7778	4.2037	2.1560	5.2202	1.0982	6.6127	2.1556	7.7259	2.7691	3.0984	2.5516	4.7324	4.3939	2.5068	3.0616	5.3973	5.1031		1.7577	6.7318	6.9573	3.0583	2.5033	8.6873	7.6853	7.8848	3.7748	3.1262	2.5822
H19	2.7778	4.2037	2.1560	5.2202	1.0982	6.6127	2.1556	7.7259	2.7691	2.5516	3.0984	4.3939	4.7324	3.0616	2.5068	5.1031	5.3973	1.7577		6.9573	6.7318	2.5033	3.0583	8.6873	7.8848	7.6853	3.7748	2.5822	3.1262
H20	4.2011	2.7755	5.2184	2.1525	6.6096	1.0968	7.7334	2.1599	9.0926	4.7295	4.3911	3.0969	2.5503	5.1021	5.3961	3.0583	2.5033	6.7318	6.9573		1.7562	7.8513	7.6524	2.5064	2.5195	3.0743	9.9037	9.3820	9.2151
H21	4.2011	2.7755	5.2184	2.1525	6.6096	1.0968	7.7334	2.1599	9.0926	4.3911	4.7295	2.5503	3.0969	5.3961	5.1021	2.5033	3.0583	6.9573	6.7318	1.7562		7.6524	7.8513	2.5064	3.0743	2.5195	9.9037	9.2151	9.3820
H22	4.2011	5.2184	2.7755	6.6096	2.1525	7.7334	1.0968	9.0926	2.1599	4.3911	4.7295	5.1021	5.3961	3.0969	2.5503	6.7318	6.9573	3.0583	2.5033	7.8513	7.6524		1.7562	9.9037	9.3820	9.2151	2.5064	2.5195	3.0743
H23	4.2011	5.2184	2.7755	6.6096	2.1525	7.7334	1.0968	9.0926	2.1599	4.7295	4.3911	5.3961	5.1021	2.5503	3.0969	6.9573	6.7318	2.5033	3.0583	7.6524	7.8513	1.7562		9.9037	9.2151	9.3820	2.5064	3.0743	2.5195
H24	6.0287	4.7281	7.2780	3.4992	8.5714	2.1817	9.8301	1.0933	11.1126	6.1926	6.1926	4.8859	4.8859	7.3813	7.3813	3.7748	3.7748	8.6873	8.6873	2.5064	2.5064	9.9037	9.9037		1.7672	1.7672	11.9965	11.2382	11.2382
H25	5.2506	4.2319	6.6417	2.8071	7.7640	2.1731	9.1298	1.0939	10.2891	5.4278	5.1338	4.7584	4.4200	6.7629	6.9887	3.1262	2.5822	7.6853	7.8848	2.5195	3.0743	9.3820	9.2151	1.7672		1.7668	11.2382	10.4184	10.2675
H26	5.2506	4.2319	6.6417	2.8071	7.7640	2.1731	9.1298	1.0939	10.2891	5.1338	5.4278	4.4200	4.7584	6.9887	6.7629	2.5822	3.1262	7.8848	7.6853	3.0743	2.5195	9.2151	9.3820	1.7672	1.7668		11.2382	10.2675	10.4184
H27	6.0287	7.2780	4.7281	8.5714	3.4992	9.8301	2.1817	11.1126	1.0933	6.1926	6.1926	7.3813	7.3813	4.8859	4.8859	8.6873	8.6873	3.7748	3.7748	9.9037	9.9037	2.5064	2.5064	11.9965	11.2382	11.2382		1.7672	1.7672
H28	5.2506	6.6417	4.2319	7.7640	2.8071	9.1298	2.1731	10.2891	1.0939	5.1338	5.4278	6.7629	6.9887	4.7584	4.4200	7.6853	7.8848	3.1262	2.5822	9.3820	9.2151	2.5195	3.0743	11.2382	10.4184	10.2675	1.7672		1.7668
H29	5.2506	6.6417	4.2319	7.7640	2.8071	9.1298	2.1731	10.2891	1.0939	5.4278	5.1338	6.9887	6.7629	4.4200	4.7584	7.8848	7.6853	2.5822	3.1262	9.2151	9.3820	3.0743	2.5195	11.2382	10.2675	10.4184	1.7672	1.7668

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.208	C1	C2	H12	109.263
C1	C2	H13	109.263	C1	C3	C5	113.208
C1	C3	H14	109.263	C1	C3	H15	109.263
C2	C1	C3	113.211	C2	C1	H10	109.269
C2	C1	H11	109.269	C2	C4	C6	113.306
C2	C4	H16	109.263	C2	C4	H17	109.263
C3	C1	H10	109.269	C3	C1	H11	109.269
C3	C5	C7	113.306	C3	C5	H18	109.263
C3	C5	H19	109.263	C4	C2	H12	109.275
C4	C2	H13	109.275	C4	C6	C8	112.788
C4	C6	H20	109.067	C4	C6	H21	109.067
C5	C3	H14	109.275	C5	C3	H15	109.275
C5	C7	C9	112.788	C5	C7	H22	109.067
C5	C7	H23	109.067	C6	C4	H16	109.228
C6	C4	H17	109.228	C6	C8	H24	111.595
C6	C8	H25	110.876	C6	C8	H26	110.876
C7	C5	H14	96.479	C7	C5	H15	96.479
C7	C9	H27	111.595	C7	C9	H28	110.876
C7	C9	H29	110.876	C8	C6	H20	109.665
C8	C6	H21	109.665	C9	C7	H22	109.665
C9	C7	H23	109.665	H10	C1	H11	106.320
H12	C2	H13	106.326	H14	C3	H15	106.326
H16	C4	H17	106.315	H18	C5	H19	106.315
H20	C6	H21	106.385	H22	C7	H23	106.385
H24	C8	H25	107.802	H24	C8	H26	107.802
H25	C8	H26	107.729	H27	C9	H28	107.802
H27	C9	H29	107.802	H28	C9	H29	107.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP2/6-311G*

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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All results from a given calculation for C9H20 (Nonane)

using model chemistry: MP2/6-311G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)