CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/3-21G

	hartrees
Energy at 0K	-352.499922
Energy at 298.15K
HF Energy	-352.219536
Nuclear repulsion energy	442.158187

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 B2PLYP=FULLultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3137	42.80
2	A₁	3070	3070	120.03
3	A₁	3069	3069	38.29
4	A₁	3062	3062	11.77
5	A₁	3052	3052	0.94
6	A₁	3051	3051	0.31
7	A₁	1593	1593	12.65
8	A₁	1587	1587	1.50
9	A₁	1575	1575	0.15
10	A₁	1567	1567	0.00
11	A₁	1563	1563	0.01
12	A₁	1480	1480	4.31
13	A₁	1423	1423	0.69
14	A₁	1413	1413	0.45
15	A₁	1347	1347	0.00
16	A₁	1175	1175	1.41
17	A₁	1062	1062	0.41
18	A₁	1029	1029	0.64
19	A₁	1017	1017	0.01
20	A₁	897	897	0.94
21	A₁	509	509	0.05
22	A₁	297	297	0.06
23	A₁	242	242	0.01
24	A₁	63	63	0.01
25	A₂	3139	3139	0.00
26	A₂	3113	3113	0.00
27	A₂	3092	3092	0.00
28	A₂	3076	3076	0.00
29	A₂	1588	1588	0.00
30	A₂	1395	1395	0.00
31	A₂	1379	1379	0.00
32	A₂	1363	1363	0.00
33	A₂	1282	1282	0.00
34	A₂	1104	1104	0.00
35	A₂	953	953	0.00
36	A₂	811	811	0.00
37	A₂	755	755	0.00
38	A₂	252	252	0.00
39	A₂	165	165	0.00
40	A₂	98	98	0.00
41	A₂	62	62	0.00
42	B₁	3139	3139	147.58
43	B₁	3122	3122	80.37
44	B₁	3103	3103	1.02
45	B₁	3083	3083	0.06
46	B₁	3074	3074	0.01
47	B₁	1588	1588	15.04
48	B₁	1391	1391	0.09
49	B₁	1386	1386	0.67
50	B₁	1325	1325	0.00
51	B₁	1250	1250	0.19
52	B₁	1033	1033	0.86
53	B₁	875	875	1.35
54	B₁	772	772	2.05
55	B₁	750	750	9.40
56	B₁	252	252	0.00
57	B₁	157	157	0.00
58	B₁	120	120	0.00
59	B₁	39	39	0.00
60	B₂	3137	3137	29.06
61	B₂	3070	3070	34.83
62	B₂	3068	3068	2.76
63	B₂	3056	3056	0.16
64	B₂	3050	3050	0.00
65	B₂	1593	1593	1.98
66	B₂	1581	1581	0.89
67	B₂	1569	1569	0.23
68	B₂	1563	1563	0.00
69	B₂	1480	1480	3.20
70	B₂	1425	1425	0.99
71	B₂	1414	1414	0.36
72	B₂	1385	1385	0.54
73	B₂	1301	1301	0.46
74	B₂	1139	1139	15.48
75	B₂	1058	1058	0.01
76	B₂	1048	1048	0.00
77	B₂	976	976	0.03
78	B₂	912	912	2.54
79	B₂	463	463	0.12
80	B₂	405	405	0.05
81	B₂	163	163	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61610.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 61610.8 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 B2PLYP=FULLultrafine/3-21G

A	B	C
0.30630	0.01142	0.01122

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.366
C2	0.000	1.286	-0.490
C3	0.000	-1.286	-0.490
C4	0.000	2.571	0.366
C5	0.000	-2.571	0.366
C6	0.000	3.858	-0.489
C7	0.000	-3.858	-0.489
C8	0.000	5.134	0.381
C9	0.000	-5.134	0.381
H10	0.884	0.000	1.016
H11	-0.884	0.000	1.016
H12	0.884	1.286	-1.141
H13	-0.884	1.286	-1.141
H14	-0.884	-1.286	-1.141
H15	0.884	-1.286	-1.141
H16	0.883	2.571	1.017
H17	-0.883	2.571	1.017
H18	-0.883	-2.571	1.017
H19	0.883	-2.571	1.017
H20	-0.883	3.855	-1.139
H21	0.883	3.855	-1.139
H22	0.883	-3.855	-1.139
H23	-0.883	-3.855	-1.139
H24	0.000	6.035	-0.240
H25	-0.886	5.159	1.022
H26	0.886	5.159	1.022
H27	0.000	-6.035	-0.240
H28	0.886	-5.159	1.022
H29	-0.886	-5.159	1.022

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		1.5447	1.5447	2.5710	2.5710	3.9510	3.9510	5.1341	5.1341	1.0972	1.0972	2.1689	2.1689	2.1689	2.1689	2.7957	2.7957	2.7957	2.7957	4.2313	4.2313	4.2313	4.2313	6.0652	5.2753	5.2753	6.0652	5.2753	5.2753
C2	1.5447		2.5713	1.5445	3.9506	2.5719	5.1431	3.9459	6.4786	2.1689	2.1689	1.0972	1.0972	2.7955	2.7955	2.1692	2.1692	4.2343	4.2343	2.7930	2.7930	5.2560	5.2560	4.7559	4.2515	4.2515	7.3249	6.6786	6.6786
C3	1.5447	2.5713		3.9506	1.5445	5.1431	2.5719	6.4786	3.9459	2.1689	2.1689	2.7955	2.7955	1.0972	1.0972	4.2343	4.2343	2.1692	2.1692	5.2560	5.2560	2.7930	2.7930	7.3249	6.6786	6.6786	4.7559	4.2515	4.2515
C4	2.5710	1.5445	3.9506		5.1419	1.5446	6.4850	2.5632	7.7051	2.7952	2.7952	2.1689	2.1689	4.2337	4.2337	1.0973	1.0973	5.2581	5.2581	2.1662	2.1662	6.6585	6.6585	3.5166	2.8130	2.8130	8.6272	7.8080	7.8080
C5	2.5710	3.9506	1.5445	5.1419		6.4850	1.5446	7.7051	2.5632	2.7952	2.7952	4.2337	4.2337	2.1689	2.1689	5.2581	5.2581	1.0973	1.0973	6.6585	6.6585	2.1662	2.1662	8.6272	7.8080	7.8080	3.5166	2.8130	2.8130
C6	3.9510	2.5719	5.1431	1.5446	6.4850		7.7150	1.5446	9.0336	4.2339	4.2339	2.7967	2.7967	5.2590	5.2590	2.1682	2.1682	6.6616	6.6616	1.0962	1.0962	7.7900	7.7900	2.1916	2.1822	2.1822	9.8956	9.1848	9.1848
C7	3.9510	5.1431	2.5719	6.4850	1.5446	7.7150		9.0336	1.5446	4.2339	4.2339	5.2590	5.2590	2.7967	2.7967	6.6616	6.6616	2.1682	2.1682	7.7900	7.7900	1.0962	1.0962	9.8956	9.1848	9.1848	2.1916	2.1822	2.1822
C8	5.1341	3.9459	6.4786	2.5632	7.7051	1.5446	9.0336		10.2682	5.2482	5.2482	4.2318	4.2318	6.6565	6.6565	2.7843	2.7843	7.7820	7.7820	2.1736	2.1736	9.1593	9.1593	1.0939	1.0945	1.0945	11.1863	10.3508	10.3508
C9	5.1341	6.4786	3.9459	7.7051	2.5632	9.0336	1.5446	10.2682		5.2482	5.2482	6.6565	6.6565	4.2318	4.2318	7.7820	7.7820	2.7843	2.7843	9.1593	9.1593	2.1736	2.1736	11.1863	10.3508	10.3508	1.0939	1.0945	1.0945
H10	1.0972	2.1689	2.1689	2.7952	2.7952	4.2339	4.2339	5.2482	5.2482		1.7671	2.5114	3.0708	3.0708	2.5114	2.5714	3.1199	3.1199	2.5714	4.7566	4.4166	4.4166	4.7566	6.2273	5.4539	5.1587	6.2273	5.1587	5.4539
H11	1.0972	2.1689	2.1689	2.7952	2.7952	4.2339	4.2339	5.2482	5.2482	1.7671		3.0708	2.5114	2.5114	3.0708	3.1199	2.5714	2.5714	3.1199	4.4166	4.7566	4.7566	4.4166	6.2273	5.1587	5.4539	6.2273	5.4539	5.1587
H12	2.1689	1.0972	2.7955	2.1689	4.2337	2.7967	5.2590	4.2318	6.6565	2.5114	3.0708		1.7671	3.1198	2.5711	2.5120	3.0712	4.7597	4.4195	3.1179	2.5694	5.1405	5.4355	4.9142	4.7765	4.4365	7.4285	6.7977	7.0244
H13	2.1689	1.0972	2.7955	2.1689	4.2337	2.7967	5.2590	4.2318	6.6565	3.0708	2.5114	1.7671		2.5711	3.1198	3.0712	2.5120	4.4195	4.7597	2.5694	3.1179	5.4355	5.1405	4.9142	4.4365	4.7765	7.4285	7.0244	6.7977
H14	2.1689	2.7955	1.0972	4.2337	2.1689	5.2590	2.7967	6.6565	4.2318	3.0708	2.5114	3.1198	2.5711		1.7671	4.7597	4.4195	2.5120	3.0712	5.1405	5.4355	3.1179	2.5694	7.4285	6.7977	7.0244	4.9142	4.7765	4.4365
H15	2.1689	2.7955	1.0972	4.2337	2.1689	5.2590	2.7967	6.6565	4.2318	2.5114	3.0708	2.5711	3.1198	1.7671		4.4195	4.7597	3.0712	2.5120	5.4355	5.1405	2.5694	3.1179	7.4285	7.0244	6.7977	4.9142	4.4365	4.7765
H16	2.7957	2.1692	4.2343	1.0973	5.2581	2.1682	6.6616	2.7843	7.7820	2.5714	3.1199	2.5120	3.0712	4.7597	4.4195		1.7668	5.4378	5.1427	3.0682	2.5090	6.7783	7.0045	3.7889	3.1347	2.5874	8.7423	7.7301	7.9301
H17	2.7957	2.1692	4.2343	1.0973	5.2581	2.1682	6.6616	2.7843	7.7820	3.1199	2.5714	3.0712	2.5120	4.4195	4.7597	1.7668		5.1427	5.4378	2.5090	3.0682	7.0045	6.7783	3.7889	2.5874	3.1347	8.7423	7.9301	7.7301
H18	2.7957	4.2343	2.1692	5.2581	1.0973	6.6616	2.1682	7.7820	2.7843	3.1199	2.5714	4.7597	4.4195	2.5120	3.0712	5.4378	5.1427		1.7668	6.7783	7.0045	3.0682	2.5090	8.7423	7.7301	7.9301	3.7889	3.1347	2.5874
H19	2.7957	4.2343	2.1692	5.2581	1.0973	6.6616	2.1682	7.7820	2.7843	2.5714	3.1199	4.4195	4.7597	3.0712	2.5120	5.1427	5.4378	1.7668		7.0045	6.7783	2.5090	3.0682	8.7423	7.9301	7.7301	3.7889	2.5874	3.1347
H20	4.2313	2.7930	5.2560	2.1662	6.6585	1.0962	7.7900	2.1736	9.1593	4.7566	4.4166	3.1179	2.5694	5.1405	5.4355	3.0682	2.5090	6.7783	7.0045		1.7651	7.9094	7.7100	2.5179	2.5241	3.0822	9.9698	9.4365	9.2692
H21	4.2313	2.7930	5.2560	2.1662	6.6585	1.0962	7.7900	2.1736	9.1593	4.4166	4.7566	2.5694	3.1179	5.4355	5.1405	2.5090	3.0682	7.0045	6.7783	1.7651		7.7100	7.9094	2.5179	3.0822	2.5241	9.9698	9.2692	9.4365
H22	4.2313	5.2560	2.7930	6.6585	2.1662	7.7900	1.0962	9.1593	2.1736	4.4166	4.7566	5.1405	5.4355	3.1179	2.5694	6.7783	7.0045	3.0682	2.5090	7.9094	7.7100		1.7651	9.9698	9.4365	9.2692	2.5179	2.5241	3.0822
H23	4.2313	5.2560	2.7930	6.6585	2.1662	7.7900	1.0962	9.1593	2.1736	4.7566	4.4166	5.4355	5.1405	2.5694	3.1179	7.0045	6.7783	2.5090	3.0682	7.7100	7.9094	1.7651		9.9698	9.2692	9.4365	2.5179	3.0822	2.5241
H24	6.0652	4.7559	7.3249	3.5166	8.6272	2.1916	9.8956	1.0939	11.1863	6.2273	6.2273	4.9142	4.9142	7.4285	7.4285	3.7889	3.7889	8.7423	8.7423	2.5179	2.5179	9.9698	9.9698		1.7738	1.7738	12.0699	11.2994	11.2994
H25	5.2753	4.2515	6.6786	2.8130	7.8080	2.1822	9.1848	1.0945	10.3508	5.4539	5.1587	4.7765	4.4365	6.7977	7.0244	3.1347	2.5874	7.7301	7.9301	2.5241	3.0822	9.4365	9.2692	1.7738		1.7727	11.2994	10.4686	10.3174
H26	5.2753	4.2515	6.6786	2.8130	7.8080	2.1822	9.1848	1.0945	10.3508	5.1587	5.4539	4.4365	4.7765	7.0244	6.7977	2.5874	3.1347	7.9301	7.7301	3.0822	2.5241	9.2692	9.4365	1.7738	1.7727		11.2994	10.3174	10.4686
H27	6.0652	7.3249	4.7559	8.6272	3.5166	9.8956	2.1916	11.1863	1.0939	6.2273	6.2273	7.4285	7.4285	4.9142	4.9142	8.7423	8.7423	3.7889	3.7889	9.9698	9.9698	2.5179	2.5179	12.0699	11.2994	11.2994		1.7738	1.7738
H28	5.2753	6.6786	4.2515	7.8080	2.8130	9.1848	2.1822	10.3508	1.0945	5.1587	5.4539	6.7977	7.0244	4.7765	4.4365	7.7301	7.9301	3.1347	2.5874	9.4365	9.2692	2.5241	3.0822	11.2994	10.4686	10.3174	1.7738		1.7727
H29	5.2753	6.6786	4.2515	7.8080	2.8130	9.1848	2.1822	10.3508	1.0945	5.4539	5.1587	7.0244	6.7977	4.4365	4.7765	7.9301	7.7301	2.5874	3.1347	9.2692	9.4365	3.0822	2.5241	11.2994	10.3174	10.4686	1.7738	1.7727

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.656	C1	C2	H12	109.185
C1	C2	H13	109.185	C1	C3	C5	112.656
C1	C3	H14	109.185	C1	C3	H15	109.185
C2	C1	C3	112.668	C2	C1	H10	109.189
C2	C1	H11	109.189	C2	C4	C6	112.724
C2	C4	H16	109.222	C2	C4	H17	109.222
C3	C1	H10	109.189	C3	C1	H11	109.189
C3	C5	C7	112.724	C3	C5	H18	109.222
C3	C5	H19	109.222	C4	C2	H12	109.200
C4	C2	H13	109.200	C4	C6	C8	112.143
C4	C6	H20	109.044	C4	C6	H21	109.044
C5	C3	H14	109.200	C5	C3	H15	109.200
C5	C7	C9	112.143	C5	C7	H22	109.044
C5	C7	H23	109.044	C6	C4	H16	109.142
C6	C4	H17	109.142	C6	C8	H24	111.177
C6	C8	H25	110.401	C6	C8	H26	110.401
C7	C5	H14	96.266	C7	C5	H15	96.266
C7	C9	H27	111.177	C7	C9	H28	110.401
C7	C9	H29	110.401	C8	C6	H20	109.621
C8	C6	H21	109.621	C9	C7	H22	109.621
C9	C7	H23	109.621	H10	C1	H11	107.272
H12	C2	H13	107.271	H14	C3	H15	107.271
H16	C4	H17	107.239	H18	C5	H19	107.239
H20	C6	H21	107.241	H22	C7	H23	107.241
H24	C8	H25	108.303	H24	C8	H26	108.303
H25	C8	H26	108.160	H27	C9	H28	108.303
H27	C9	H29	108.303	H28	C9	H29	108.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: B2PLYP=FULLultrafine/3-21G

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: B2PLYP=FULLultrafine/3-21G

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)