CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-61.722106
Energy at 298.15K	-61.743406
HF Energy	-60.904547
Nuclear repulsion energy	250.433126

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	2989	71.45
2	A₁	2961	2890	78.29
3	A₁	2956	2885	196.89
4	A₁	2950	2879	55.38
5	A₁	2944	2874	0.17
6	A₁	2941	2870	1.72
7	A₁	1543	1505	12.30
8	A₁	1532	1495	0.93
9	A₁	1519	1482	0.10
10	A₁	1511	1475	0.00
11	A₁	1509	1473	0.00
12	A₁	1446	1411	3.60
13	A₁	1409	1375	1.08
14	A₁	1388	1355	0.25
15	A₁	1303	1272	0.00
16	A₁	1153	1125	0.73
17	A₁	1086	1060	0.60
18	A₁	1036	1011	0.45
19	A₁	1011	987	0.16
20	A₁	887	866	0.72
21	A₁	486	474	0.00
22	A₁	281	274	0.00
23	A₁	235	230	0.00
24	A₁	60	58	0.00
25	A₂	3061	2987	0.00
26	A₂	3027	2954	0.00
27	A₂	3006	2933	0.00
28	A₂	2989	2917	0.00
29	A₂	1526	1490	0.00
30	A₂	1328	1296	0.00
31	A₂	1309	1278	0.00
32	A₂	1302	1271	0.00
33	A₂	1255	1225	0.00
34	A₂	1025	1000	0.00
35	A₂	911	889	0.00
36	A₂	783	764	0.00
37	A₂	704	688	0.00
38	A₂	226	221	0.00
39	A₂	139	135	0.00
40	A₂	92	89	0.00
41	A₂	45	44	0.00
42	B₁	3061	2988	211.78
43	B₁	3035	2962	192.28
44	B₁	3017	2944	0.36
45	B₁	2995	2923	0.30
46	B₁	2986	2915	0.04
47	B₁	1526	1490	13.88
48	B₁	1326	1294	0.26
49	B₁	1316	1285	0.90
50	B₁	1280	1250	0.21
51	B₁	1242	1213	0.00
52	B₁	976	953	0.26
53	B₁	843	823	0.49
54	B₁	738	721	1.02
55	B₁	662	646	3.43
56	B₁	225	220	0.00
57	B₁	139	136	0.00
58	B₁	96	93	0.00
59	B₁	37	37	0.00
60	B₂	3062	2988	48.03
61	B₂	2960	2889	16.19
62	B₂	2955	2884	49.31
63	B₂	2945	2874	0.92
64	B₂	2941	2870	0.00
65	B₂	1538	1501	0.94
66	B₂	1525	1489	1.64
67	B₂	1513	1477	0.61
68	B₂	1509	1473	0.07
69	B₂	1445	1411	2.38
70	B₂	1407	1373	1.70
71	B₂	1403	1370	0.39
72	B₂	1353	1320	1.12
73	B₂	1244	1214	0.89
74	B₂	1108	1081	5.35
75	B₂	1087	1061	0.23
76	B₂	1068	1043	0.00
77	B₂	985	962	0.29
78	B₂	893	871	2.02
79	B₂	446	435	0.10
80	B₂	387	378	0.05
81	B₂	154	150	0.00

Unscaled Zero Point Vibrational Energy (zpe) 59681.6 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 58249.3 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/CEP-121G

A	B	C
0.30275	0.01106	0.01087

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.368
C2	0.000	1.307	-0.490
C3	0.000	-1.307	-0.490
C4	0.000	2.613	0.368
C5	0.000	-2.613	0.368
C6	0.000	3.920	-0.490
C7	0.000	-3.920	-0.490
C8	0.000	5.219	0.380
C9	0.000	-5.219	0.380
H10	0.893	0.000	1.026
H11	-0.893	0.000	1.026
H12	0.893	1.305	-1.148
H13	-0.893	1.305	-1.148
H14	-0.893	-1.305	-1.148
H15	0.893	-1.305	-1.148
H16	0.893	2.611	1.026
H17	-0.893	2.611	1.026
H18	-0.893	-2.611	1.026
H19	0.893	-2.611	1.026
H20	-0.892	3.914	-1.147
H21	0.892	3.914	-1.147
H22	0.892	-3.914	-1.147
H23	-0.892	-3.914	-1.147
H24	0.000	6.124	-0.251
H25	-0.895	5.251	1.027
H26	0.895	5.251	1.027
H27	0.000	-6.124	-0.251
H28	0.895	-5.251	1.027
H29	-0.895	-5.251	1.027

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		1.5632	1.5632	2.6132	2.6132	4.0131	4.0131	5.2187	5.2187	1.1090	1.1090	2.1905	2.1905	2.1905	2.1905	2.8366	2.8366	2.8366	2.8366	4.2904	4.2904	4.2904	4.2904	6.1556	5.3669	5.3669	6.1556	5.3669	5.3669
C2	1.5632		2.6132	1.5630	4.0126	2.6136	5.2269	4.0076	6.5830	2.1915	2.1915	1.1090	1.1090	2.8373	2.8373	2.1899	2.1899	4.2944	4.2944	2.8326	2.8326	5.3366	5.3366	4.8238	4.3195	4.3195	7.4349	6.7897	6.7897
C3	1.5632	2.6132		4.0126	1.5630	5.2269	2.6136	6.5830	4.0076	2.1915	2.1915	2.8373	2.8373	1.1090	1.1090	4.2944	4.2944	2.1899	2.1899	5.3366	5.3366	2.8326	2.8326	7.4349	6.7897	6.7897	4.8238	4.3195	4.3195
C4	2.6132	1.5630	4.0126		5.2264	1.5634	6.5895	2.6055	7.8319	2.8388	2.8388	2.1923	2.1923	4.2950	4.2950	1.1090	1.1090	5.3405	5.3405	2.1864	2.1864	6.7595	6.7595	3.5654	2.8621	2.8621	8.7595	7.9420	7.9420
C5	2.6132	4.0126	1.5630	5.2264		6.5895	1.5634	7.8319	2.6055	2.8388	2.8388	4.2950	4.2950	2.1923	2.1923	5.3405	5.3405	1.1090	1.1090	6.7595	6.7595	2.1864	2.1864	8.7595	7.9420	7.9420	3.5654	2.8621	2.8621
C6	4.0131	2.6136	5.2269	1.5634	6.5895		7.8405	1.5629	9.1802	4.2969	4.2969	2.8407	2.8407	5.3416	5.3416	2.1929	2.1929	6.7639	6.7639	1.1074	1.1074	7.9119	7.9119	2.2171	2.2074	2.2074	10.0475	9.3385	9.3385
C7	4.0131	5.2269	2.6136	6.5895	1.5634	7.8405		9.1802	1.5629	4.2969	4.2969	5.3416	5.3416	2.8407	2.8407	6.7639	6.7639	2.1929	2.1929	7.9119	7.9119	1.1074	1.1074	10.0475	9.3385	9.3385	2.2171	2.2074	2.2074
C8	5.2187	4.0076	6.5830	2.6055	7.8319	1.5629	9.1802		10.4373	5.3337	5.3337	4.2951	4.2951	6.7594	6.7594	2.8310	2.8310	7.9067	7.9067	2.1973	2.1973	9.3020	9.3020	1.1038	1.1048	1.1048	11.3606	10.5274	10.5274
C9	5.2187	6.5830	4.0076	7.8319	2.6055	9.1802	1.5629	10.4373		5.3337	5.3337	6.7594	6.7594	4.2951	4.2951	7.9067	7.9067	2.8310	2.8310	9.3020	9.3020	2.1973	2.1973	11.3606	10.5274	10.5274	1.1038	1.1048	1.1048
H10	1.1090	2.1915	2.1915	2.8388	2.8388	4.2969	4.2969	5.3337	5.3337		1.7852	2.5357	3.1011	3.1011	2.5357	2.6109	3.1629	3.1629	2.6109	4.8190	4.4765	4.4765	4.8190	6.3195	5.5465	5.2506	6.3195	5.2506	5.5465
H11	1.1090	2.1915	2.1915	2.8388	2.8388	4.2969	4.2969	5.3337	5.3337	1.7852		3.1011	2.5357	2.5357	3.1011	3.1629	2.6109	2.6109	3.1629	4.4765	4.8190	4.8190	4.4765	6.3195	5.2506	5.5465	6.3195	5.5465	5.2506
H12	2.1905	1.1090	2.8373	2.1923	4.2950	2.8407	5.3416	4.2951	6.7594	2.5357	3.1011		1.7854	3.1622	2.6100	2.5359	3.1013	4.8215	4.4788	3.1607	2.6088	5.2188	5.5154	4.9828	4.8471	4.5056	7.5364	6.9071	7.1346
H13	2.1905	1.1090	2.8373	2.1923	4.2950	2.8407	5.3416	4.2951	6.7594	3.1011	2.5357	1.7854		2.6100	3.1622	3.1013	2.5359	4.4788	4.8215	2.6088	3.1607	5.5154	5.2188	4.9828	4.5056	4.8471	7.5364	7.1346	6.9071
H14	2.1905	2.8373	1.1090	4.2950	2.1923	5.3416	2.8407	6.7594	4.2951	3.1011	2.5357	3.1622	2.6100		1.7854	4.8215	4.4788	2.5359	3.1013	5.2188	5.5154	3.1607	2.6088	7.5364	6.9071	7.1346	4.9828	4.8471	4.5056
H15	2.1905	2.8373	1.1090	4.2950	2.1923	5.3416	2.8407	6.7594	4.2951	2.5357	3.1011	2.6100	3.1622	1.7854		4.4788	4.8215	3.1013	2.5359	5.5154	5.2188	2.6088	3.1607	7.5364	7.1346	6.9071	4.9828	4.5056	4.8471
H16	2.8366	2.1899	4.2944	1.1090	5.3405	2.1929	6.7639	2.8310	7.9067	2.6109	3.1629	2.5359	3.1013	4.8215	4.4788		1.7853	5.5185	5.2218	3.0986	2.5333	6.8769	7.1046	3.8435	3.1879	2.6398	8.8732	7.8615	8.0621
H17	2.8366	2.1899	4.2944	1.1090	5.3405	2.1929	6.7639	2.8310	7.9067	3.1629	2.6109	3.1013	2.5359	4.4788	4.8215	1.7853		5.2218	5.5185	2.5333	3.0986	7.1046	6.8769	3.8435	2.6398	3.1879	8.8732	8.0621	7.8615
H18	2.8366	4.2944	2.1899	5.3405	1.1090	6.7639	2.1929	7.9067	2.8310	3.1629	2.6109	4.8215	4.4788	2.5359	3.1013	5.5185	5.2218		1.7853	6.8769	7.1046	3.0986	2.5333	8.8732	7.8615	8.0621	3.8435	3.1879	2.6398
H19	2.8366	4.2944	2.1899	5.3405	1.1090	6.7639	2.1929	7.9067	2.8310	2.6109	3.1629	4.4788	4.8215	3.1013	2.5359	5.2218	5.5185	1.7853		7.1046	6.8769	2.5333	3.0986	8.8732	8.0621	7.8615	3.8435	2.6398	3.1879
H20	4.2904	2.8326	5.3366	2.1864	6.7595	1.1074	7.9119	2.1973	9.3020	4.8190	4.4765	3.1607	2.6088	5.2188	5.5154	3.0986	2.5333	6.8769	7.1046		1.7834	8.0282	7.8276	2.5464	2.5522	3.1152	10.1175	9.5867	9.4188
H21	4.2904	2.8326	5.3366	2.1864	6.7595	1.1074	7.9119	2.1973	9.3020	4.4765	4.8190	2.6088	3.1607	5.5154	5.2188	2.5333	3.0986	7.1046	6.8769	1.7834		7.8276	8.0282	2.5464	3.1152	2.5522	10.1175	9.4188	9.5867
H22	4.2904	5.3366	2.8326	6.7595	2.1864	7.9119	1.1074	9.3020	2.1973	4.4765	4.8190	5.2188	5.5154	3.1607	2.6088	6.8769	7.1046	3.0986	2.5333	8.0282	7.8276		1.7834	10.1175	9.5867	9.4188	2.5464	2.5522	3.1152
H23	4.2904	5.3366	2.8326	6.7595	2.1864	7.9119	1.1074	9.3020	2.1973	4.8190	4.4765	5.5154	5.2188	2.6088	3.1607	7.1046	6.8769	2.5333	3.0986	7.8276	8.0282	1.7834		10.1175	9.4188	9.5867	2.5464	3.1152	2.5522
H24	6.1556	4.8238	7.4349	3.5654	8.7595	2.2171	10.0475	1.1038	11.3606	6.3195	6.3195	4.9828	4.9828	7.5364	7.5364	3.8435	3.8435	8.8732	8.8732	2.5464	2.5464	10.1175	10.1175		1.7883	1.7883	12.2489	11.4816	11.4816
H25	5.3669	4.3195	6.7897	2.8621	7.9420	2.2074	9.3385	1.1048	10.5274	5.5465	5.2506	4.8471	4.5056	6.9071	7.1346	3.1879	2.6398	7.8615	8.0621	2.5522	3.1152	9.5867	9.4188	1.7883		1.7891	11.4816	10.6526	10.5013
H26	5.3669	4.3195	6.7897	2.8621	7.9420	2.2074	9.3385	1.1048	10.5274	5.2506	5.5465	4.5056	4.8471	7.1346	6.9071	2.6398	3.1879	8.0621	7.8615	3.1152	2.5522	9.4188	9.5867	1.7883	1.7891		11.4816	10.5013	10.6526
H27	6.1556	7.4349	4.8238	8.7595	3.5654	10.0475	2.2171	11.3606	1.1038	6.3195	6.3195	7.5364	7.5364	4.9828	4.9828	8.8732	8.8732	3.8435	3.8435	10.1175	10.1175	2.5464	2.5464	12.2489	11.4816	11.4816		1.7883	1.7883
H28	5.3669	6.7897	4.3195	7.9420	2.8621	9.3385	2.2074	10.5274	1.1048	5.2506	5.5465	6.9071	7.1346	4.8471	4.5056	7.8615	8.0621	3.1879	2.6398	9.5867	9.4188	2.5522	3.1152	11.4816	10.6526	10.5013	1.7883		1.7891
H29	5.3669	6.7897	4.3195	7.9420	2.8621	9.3385	2.2074	10.5274	1.1048	5.5465	5.2506	7.1346	6.9071	4.5056	4.8471	8.0621	7.8615	2.6398	3.1879	9.4188	9.5867	3.1152	2.5522	11.4816	10.5013	10.6526	1.7883	1.7891

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.416	C1	C2	H12	108.933
C1	C2	H13	108.933	C1	C3	C5	113.416
C1	C3	H14	108.933	C1	C3	H15	108.933
C2	C1	C3	113.410	C2	C1	H10	109.011
C2	C1	H11	109.011	C2	C4	C6	113.435
C2	C4	H16	108.899	C2	C4	H17	108.899
C3	C1	H10	109.011	C3	C1	H11	109.011
C3	C5	C7	113.435	C3	C5	H18	108.899
C3	C5	H19	108.899	C4	C2	H12	109.078
C4	C2	H13	109.078	C4	C6	C8	112.903
C4	C6	H20	108.693	C4	C6	H21	108.693
C5	C3	H14	109.078	C5	C3	H15	109.078
C5	C7	C9	112.903	C5	C7	H22	108.693
C5	C7	H23	108.693	C6	C4	H16	109.104
C6	C4	H17	109.104	C6	C8	H24	111.323
C6	C8	H25	110.503	C6	C8	H26	110.503
C7	C5	H14	96.864	C7	C5	H15	96.864
C7	C9	H27	111.323	C7	C9	H28	110.503
C7	C9	H29	110.503	C8	C6	H20	109.566
C8	C6	H21	109.566	C9	C7	H22	109.566
C9	C7	H23	109.566	H10	C1	H11	107.201
H12	C2	H13	107.218	H14	C3	H15	107.218
H16	C4	H17	107.214	H18	C5	H19	107.214
H20	C6	H21	107.255	H22	C7	H23	107.255
H24	C8	H25	108.132	H24	C8	H26	108.132
H25	C8	H26	108.139	H27	C9	H28	108.132
H27	C9	H29	108.132	H28	C9	H29	108.139

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)