CCCBDB calculation results Page

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

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-353.547873
Energy at 298.15K	-353.569840
HF Energy	-352.532462
Nuclear repulsion energy	446.659186

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 CISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	2984	65.55
2	A₁	3153	2918	11.01
3	A₁	3152	2917	243.91
4	A₁	3144	2909	9.22
5	A₁	3139	2905	0.33
6	A₁	3134	2900	1.53
7	A₁	1608	1488	17.49
8	A₁	1599	1480	0.95
9	A₁	1587	1469	0.38
10	A₁	1584	1466	0.02
11	A₁	1580	1462	0.05
12	A₁	1515	1402	1.98
13	A₁	1510	1398	2.53
14	A₁	1457	1348	0.00
15	A₁	1362	1261	0.01
16	A₁	1226	1135	0.62
17	A₁	1141	1055	0.52
18	A₁	1103	1021	0.36
19	A₁	1086	1005	0.20
20	A₁	949	879	0.87
21	A₁	525	486	0.01
22	A₁	308	285	0.00
23	A₁	253	235	0.00
24	A₁	66	61	0.00
25	A₂	3224	2983	0.00
26	A₂	3194	2956	0.00
27	A₂	3174	2937	0.00
28	A₂	3159	2923	0.00
29	A₂	1593	1474	0.00
30	A₂	1429	1322	0.00
31	A₂	1409	1304	0.00
32	A₂	1389	1285	0.00
33	A₂	1307	1209	0.00
34	A₂	1104	1022	0.00
35	A₂	960	888	0.00
36	A₂	817	756	0.00
37	A₂	758	701	0.00
38	A₂	260	241	0.00
39	A₂	162	150	0.00
40	A₂	105	98	0.00
41	A₂	52	48	0.00
42	B₁	3224	2983	202.09
43	B₁	3204	2964	151.78
44	B₁	3184	2946	2.29
45	B₁	3165	2928	0.09
46	B₁	3158	2922	0.04
47	B₁	1593	1474	16.71
48	B₁	1425	1319	0.10
49	B₁	1414	1309	1.00
50	B₁	1349	1248	0.05
51	B₁	1281	1185	0.02
52	B₁	1038	960	0.29
53	B₁	882	816	0.60
54	B₁	775	717	1.16
55	B₁	753	697	5.72
56	B₁	259	240	0.00
57	B₁	162	150	0.00
58	B₁	112	104	0.00
59	B₁	43	40	0.00
60	B₂	3225	2984	39.46
61	B₂	3152	2917	42.20
62	B₂	3150	2914	9.78
63	B₂	3138	2903	1.29
64	B₂	3134	2900	0.01
65	B₂	1604	1485	0.76
66	B₂	1593	1474	1.26
67	B₂	1583	1465	1.00
68	B₂	1580	1462	0.00
69	B₂	1520	1407	0.04
70	B₂	1513	1400	4.18
71	B₂	1492	1380	0.13
72	B₂	1412	1306	0.66
73	B₂	1312	1214	0.21
74	B₂	1174	1087	4.62
75	B₂	1138	1053	0.01
76	B₂	1130	1045	0.00
77	B₂	1061	982	0.07
78	B₂	954	883	2.27
79	B₂	482	446	0.08
80	B₂	419	388	0.04
81	B₂	170	157	0.00

Unscaled Zero Point Vibrational Energy (zpe) 63228.1 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 58505.0 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 CISD/6-311G*

A	B	C
0.31544	0.01164	0.01144

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

Geometric Data calculated at CISD/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.359
C2	0.000	1.273	-0.478
C3	0.000	-1.273	-0.478
C4	0.000	2.545	0.359
C5	0.000	-2.545	0.359
C6	0.000	3.819	-0.476
C7	0.000	-3.819	-0.476
C8	0.000	5.085	0.369
C9	0.000	-5.085	0.369
H10	0.871	0.000	1.014
H11	-0.871	0.000	1.014
H12	0.871	1.273	-1.133
H13	-0.871	1.273	-1.133
H14	-0.871	-1.273	-1.133
H15	0.871	-1.273	-1.133
H16	0.872	2.546	1.015
H17	-0.872	2.546	1.015
H18	-0.872	-2.546	1.015
H19	0.872	-2.546	1.015
H20	-0.871	3.819	-1.131
H21	0.871	3.819	-1.131
H22	0.871	-3.819	-1.131
H23	-0.871	-3.819	-1.131
H24	0.000	5.978	-0.251
H25	-0.877	5.129	1.010
H26	0.877	5.129	1.010
H27	0.000	-5.978	-0.251
H28	0.877	-5.129	1.010
H29	-0.877	-5.129	1.010

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		1.5233	1.5233	2.5452	2.5452	3.9092	3.9092	5.0854	5.0854	1.0904	1.0904	2.1464	2.1464	2.1464	2.1464	2.7695	2.7695	2.7695	2.7695	4.1907	4.1907	4.1907	4.1907	6.0091	5.2438	5.2438	6.0091	5.2438	5.2438
C2	1.5233		2.5455	1.5231	3.9087	2.5462	5.0917	3.9055	6.4143	2.1463	2.1463	1.0904	1.0904	2.7694	2.7694	2.1466	2.1466	4.1914	4.1914	2.7691	2.7691	5.2068	5.2068	4.7109	4.2251	4.2251	7.2545	6.6304	6.6304
C3	1.5233	2.5455		3.9087	1.5231	5.0917	2.5462	6.4143	3.9055	2.1463	2.1463	2.7694	2.7694	1.0904	1.0904	4.1914	4.1914	2.1466	2.1466	5.2068	5.2068	2.7691	2.7691	7.2545	6.6304	6.6304	4.7109	4.2251	4.2251
C4	2.5452	1.5231	3.9087		5.0904	1.5233	6.4187	2.5402	7.6306	2.7689	2.7689	2.1461	2.1461	4.1911	4.1911	1.0905	1.0905	5.2063	5.2063	2.1449	2.1449	6.5940	6.5940	3.4867	2.8049	2.8049	8.5451	7.7513	7.7513
C5	2.5452	3.9087	1.5231	5.0904		6.4187	1.5233	7.6306	2.5402	2.7689	2.7689	4.1911	4.1911	2.1461	2.1461	5.2063	5.2063	1.0905	1.0905	6.5940	6.5940	2.1449	2.1449	8.5451	7.7513	7.7513	3.4867	2.8049	2.8049
C6	3.9092	2.5462	5.0917	1.5233	6.4187		7.6379	1.5226	8.9444	4.1912	4.1912	2.7701	2.7701	5.2075	5.2075	2.1456	2.1456	6.5948	6.5948	1.0894	1.0894	7.7152	7.7152	2.1710	2.1664	2.1664	9.7997	9.1126	9.1126
C7	3.9092	5.0917	2.5462	6.4187	1.5233	7.6379		8.9444	1.5226	4.1912	4.1912	5.2075	5.2075	2.7701	2.7701	6.5948	6.5948	2.1456	2.1456	7.7152	7.7152	1.0894	1.0894	9.7997	9.1126	9.1126	2.1710	2.1664	2.1664
C8	5.0854	3.9055	6.4143	2.5402	7.6306	1.5226	8.9444		10.1708	5.1998	5.1998	4.1894	4.1894	6.5913	6.5913	2.7617	2.7617	7.7078	7.7078	2.1473	2.1473	9.0716	9.0716	1.0865	1.0872	1.0872	11.0808	10.2718	10.2718
C9	5.0854	6.4143	3.9055	7.6306	2.5402	8.9444	1.5226	10.1708		5.1998	5.1998	6.5913	6.5913	4.1894	4.1894	7.7078	7.7078	2.7617	2.7617	9.0716	9.0716	2.1473	2.1473	11.0808	10.2718	10.2718	1.0865	1.0872	1.0872
H10	1.0904	2.1463	2.1463	2.7689	2.7689	4.1912	4.1912	5.1998	5.1998		1.7429	2.4966	3.0448	3.0448	2.4966	2.5457	3.0852	3.0852	2.5457	4.7140	4.3801	4.3801	4.7140	6.1723	5.4187	5.1287	6.1723	5.1287	5.4187
H11	1.0904	2.1463	2.1463	2.7689	2.7689	4.1912	4.1912	5.1998	5.1998	1.7429		3.0448	2.4966	2.4966	3.0448	3.0852	2.5457	2.5457	3.0852	4.3801	4.7140	4.7140	4.3801	6.1723	5.1287	5.4187	6.1723	5.4187	5.1287
H12	2.1464	1.0904	2.7694	2.1461	4.1911	2.7701	5.2075	4.1894	6.5913	2.4966	3.0448		1.7430	3.0854	2.5459	2.4967	3.0450	4.7153	4.3813	3.0852	2.5460	5.0919	5.3818	4.8660	4.7453	4.4113	7.3564	6.7509	6.9737
H13	2.1464	1.0904	2.7694	2.1461	4.1911	2.7701	5.2075	4.1894	6.5913	3.0448	2.4966	1.7430		2.5459	3.0854	3.0450	2.4967	4.3813	4.7153	2.5460	3.0852	5.3818	5.0919	4.8660	4.4113	4.7453	7.3564	6.9737	6.7509
H14	2.1464	2.7694	1.0904	4.1911	2.1461	5.2075	2.7701	6.5913	4.1894	3.0448	2.4966	3.0854	2.5459		1.7430	4.7153	4.3813	2.4967	3.0450	5.0919	5.3818	3.0852	2.5460	7.3564	6.7509	6.9737	4.8660	4.7453	4.4113
H15	2.1464	2.7694	1.0904	4.1911	2.1461	5.2075	2.7701	6.5913	4.1894	2.4966	3.0448	2.5459	3.0854	1.7430		4.3813	4.7153	3.0450	2.4967	5.3818	5.0919	2.5460	3.0852	7.3564	6.9737	6.7509	4.8660	4.4113	4.7453
H16	2.7695	2.1466	4.1914	1.0905	5.2063	2.1456	6.5948	2.7617	7.7078	2.5457	3.0852	2.4967	3.0450	4.7153	4.3813		1.7430	5.3814	5.0913	3.0430	2.4947	6.7164	6.9388	3.7606	3.1194	2.5831	8.6611	7.6744	7.8711
H17	2.7695	2.1466	4.1914	1.0905	5.2063	2.1456	6.5948	2.7617	7.7078	3.0852	2.5457	3.0450	2.4967	4.3813	4.7153	1.7430		5.0913	5.3814	2.4947	3.0430	6.9388	6.7164	3.7606	2.5831	3.1194	8.6611	7.8711	7.6744
H18	2.7695	4.1914	2.1466	5.2063	1.0905	6.5948	2.1456	7.7078	2.7617	3.0852	2.5457	4.7153	4.3813	2.4967	3.0450	5.3814	5.0913		1.7430	6.7164	6.9388	3.0430	2.4947	8.6611	7.6744	7.8711	3.7606	3.1194	2.5831
H19	2.7695	4.1914	2.1466	5.2063	1.0905	6.5948	2.1456	7.7078	2.7617	2.5457	3.0852	4.3813	4.7153	3.0450	2.4967	5.0913	5.3814	1.7430		6.9388	6.7164	2.4947	3.0430	8.6611	7.8711	7.6744	3.7606	2.5831	3.1194
H20	4.1907	2.7691	5.2068	2.1449	6.5940	1.0894	7.7152	2.1473	9.0716	4.7140	4.3801	3.0852	2.5460	5.0919	5.3818	3.0430	2.4947	6.7164	6.9388		1.7421	7.8341	7.6379	2.4891	2.5093	3.0583	9.8750	9.3648	9.2001
H21	4.1907	2.7691	5.2068	2.1449	6.5940	1.0894	7.7152	2.1473	9.0716	4.3801	4.7140	2.5460	3.0852	5.3818	5.0919	2.4947	3.0430	6.9388	6.7164	1.7421		7.6379	7.8341	2.4891	3.0583	2.5093	9.8750	9.2001	9.3648
H22	4.1907	5.2068	2.7691	6.5940	2.1449	7.7152	1.0894	9.0716	2.1473	4.3801	4.7140	5.0919	5.3818	3.0852	2.5460	6.7164	6.9388	3.0430	2.4947	7.8341	7.6379		1.7421	9.8750	9.3648	9.2001	2.4891	2.5093	3.0583
H23	4.1907	5.2068	2.7691	6.5940	2.1449	7.7152	1.0894	9.0716	2.1473	4.7140	4.3801	5.3818	5.0919	2.5460	3.0852	6.9388	6.7164	2.4947	3.0430	7.6379	7.8341	1.7421		9.8750	9.2001	9.3648	2.4891	3.0583	2.5093
H24	6.0091	4.7109	7.2545	3.4867	8.5451	2.1710	9.7997	1.0865	11.0808	6.1723	6.1723	4.8660	4.8660	7.3564	7.3564	3.7606	3.7606	8.6611	8.6611	2.4891	2.4891	9.8750	9.8750		1.7547	1.7547	11.9563	11.2125	11.2125
H25	5.2438	4.2251	6.6304	2.8049	7.7513	2.1664	9.1126	1.0872	10.2718	5.4187	5.1287	4.7453	4.4113	6.7509	6.9737	3.1194	2.5831	7.6744	7.8711	2.5093	3.0583	9.3648	9.2001	1.7547		1.7545	11.2125	10.4065	10.2575
H26	5.2438	4.2251	6.6304	2.8049	7.7513	2.1664	9.1126	1.0872	10.2718	5.1287	5.4187	4.4113	4.7453	6.9737	6.7509	2.5831	3.1194	7.8711	7.6744	3.0583	2.5093	9.2001	9.3648	1.7547	1.7545		11.2125	10.2575	10.4065
H27	6.0091	7.2545	4.7109	8.5451	3.4867	9.7997	2.1710	11.0808	1.0865	6.1723	6.1723	7.3564	7.3564	4.8660	4.8660	8.6611	8.6611	3.7606	3.7606	9.8750	9.8750	2.4891	2.4891	11.9563	11.2125	11.2125		1.7547	1.7547
H28	5.2438	6.6304	4.2251	7.7513	2.8049	9.1126	2.1664	10.2718	1.0872	5.1287	5.4187	6.7509	6.9737	4.7453	4.4113	7.6744	7.8711	3.1194	2.5831	9.3648	9.2001	2.5093	3.0583	11.2125	10.4065	10.2575	1.7547		1.7545
H29	5.2438	6.6304	4.2251	7.7513	2.8049	9.1126	2.1664	10.2718	1.0872	5.4187	5.1287	6.9737	6.7509	4.4113	4.7453	7.8711	7.6744	2.5831	3.1194	9.2001	9.3648	3.0583	2.5093	11.2125	10.2575	10.4065	1.7547	1.7545

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.330	C1	C2	H12	109.290
C1	C2	H13	109.290	C1	C3	C5	113.330
C1	C3	H14	109.290	C1	C3	H15	109.290
C2	C1	C3	113.344	C2	C1	H10	109.283
C2	C1	H11	109.283	C2	C4	C6	113.395
C2	C4	H16	109.314	C2	C4	H17	109.314
C3	C1	H10	109.283	C3	C1	H11	109.283
C3	C5	C7	113.395	C3	C5	H18	109.314
C3	C5	H19	109.314	C4	C2	H12	109.281
C4	C2	H13	109.281	C4	C6	C8	113.019
C4	C6	H20	109.234	C4	C6	H21	109.234
C5	C3	H14	109.281	C5	C3	H15	109.281
C5	C7	C9	113.019	C5	C7	H22	109.234
C5	C7	H23	109.234	C6	C4	H16	109.227
C6	C4	H17	109.227	C6	C8	H24	111.530
C6	C8	H25	111.120	C6	C8	H26	111.120
C7	C5	H14	96.560	C7	C5	H15	96.560
C7	C9	H27	111.530	C7	C9	H28	111.120
C7	C9	H29	111.120	C8	C6	H20	109.474
C8	C6	H21	109.474	C9	C7	H22	109.474
C9	C7	H23	109.474	H10	C1	H11	106.108
H12	C2	H13	106.115	H14	C3	H15	106.115
H16	C4	H17	106.105	H18	C5	H19	106.105
H20	C6	H21	106.177	H22	C7	H23	106.177
H24	C8	H25	107.651	H24	C8	H26	107.651
H25	C8	H26	107.582	H27	C9	H28	107.651
H27	C9	H29	107.651	H28	C9	H29	107.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: CISD/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: CISD/6-311G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)