CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-289.697468
Energy at 298.15K	-289.714082
HF Energy	-289.108661
Nuclear repulsion energy	328.308864

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 CID/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3749	3506	0.47
2	A	3635	3400	0.10
3	A	3175	2969	45.79
4	A	3157	2953	91.02
5	A	3150	2945	47.70
6	A	3149	2945	50.77
7	A	3139	2935	67.10
8	A	3104	2903	71.30
9	A	3099	2899	20.36
10	A	3099	2898	2.43
11	A	3097	2896	14.25
12	A	3087	2887	24.39
13	A	3083	2884	12.90
14	A	1787	1672	37.81
15	A	1612	1507	1.82
16	A	1605	1501	13.32
17	A	1597	1493	3.65
18	A	1595	1492	1.43
19	A	1592	1488	1.28
20	A	1504	1406	4.25
21	A	1470	1375	1.36
22	A	1468	1373	1.28
23	A	1461	1367	1.84
24	A	1453	1359	0.58
25	A	1449	1355	1.68
26	A	1430	1338	0.81
27	A	1378	1288	1.76
28	A	1361	1273	2.14
29	A	1351	1264	1.05
30	A	1301	1217	2.04
31	A	1274	1192	2.54
32	A	1195	1117	12.27
33	A	1169	1093	5.72
34	A	1161	1086	0.10
35	A	1136	1062	1.06
36	A	1102	1031	6.11
37	A	1097	1026	0.86
38	A	1043	975	1.78
39	A	987	923	0.68
40	A	945	884	14.86
41	A	933	873	2.01
42	A	886	829	0.86
43	A	842	788	4.73
44	A	821	768	7.24
45	A	745	697	276.23
46	A	581	543	1.01
47	A	479	448	1.77
48	A	473	442	3.56
49	A	427	400	0.17
50	A	358	335	15.09
51	A	339	317	1.11
52	A	256	239	38.71
53	A	227	212	14.89
54	A	163	152	0.28

Unscaled Zero Point Vibrational Energy (zpe) 42886.2 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 40107.2 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 CID/6-31G

A	B	C
0.14063	0.07252	0.05268

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

Geometric Data calculated at CID/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.895	0.005	0.290
C2	1.183	-1.265	-0.220
C3	-0.311	-1.272	0.160
C4	-1.036	-0.004	-0.328
C5	-0.314	1.265	0.184
C6	1.178	1.279	-0.205
N7	-2.455	-0.078	0.042
H8	2.940	0.009	-0.035
H9	1.902	-0.001	1.387
H10	1.276	-1.314	-1.313
H11	1.674	-2.159	0.177
H12	-0.817	-2.147	-0.254
H13	-0.408	-1.331	1.253
H14	-0.998	0.003	-1.425
H15	-0.410	1.298	1.278
H16	-0.820	2.155	-0.208
H17	1.666	2.171	0.201
H18	1.267	1.340	-1.297
H19	-3.036	0.630	-0.379
H20	-2.616	-0.147	1.037

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5425	2.5521	2.9947	2.5448	1.5422	4.3578	1.0948	1.0974	2.1658	2.1784	3.5046	2.8317	3.3624	2.8207	3.4982	2.1795	2.1663	5.0145	4.5743
C2	1.5425		1.5421	2.5543	2.9671	2.5436	3.8362	2.1780	2.1674	1.0974	1.0946	2.1867	2.1698	2.7956	3.3688	3.9633	3.4950	2.8200	4.6278	4.1546
C3	2.5521	1.5421		1.5393	2.5363	2.9758	2.4566	3.4999	2.8321	2.1654	2.1746	1.0926	1.0991	2.1462	2.8039	3.4833	3.9700	3.3813	3.3661	2.7099
C4	2.9947	2.5543	1.5393		1.5468	2.5619	1.4692	3.9866	3.4022	2.8333	3.4987	2.1551	2.1577	1.0970	2.1603	2.1730	3.5084	2.8366	2.0989	2.0928
C5	2.5448	2.9671	2.5363	1.5468		1.5424	2.5314	3.4950	2.8219	3.3788	3.9590	3.4761	2.8092	2.1555	1.0986	1.0961	2.1775	2.1671	2.8504	2.8316
C6	1.5422	2.5436	2.9758	2.5619	1.5424		3.8868	2.1781	2.1665	2.8213	3.4940	3.9649	3.3844	2.8025	2.1722	2.1823	1.0946	1.0976	4.2672	4.2390
N7	4.3578	3.8362	2.4566	1.4692	2.5314	3.8868		5.3967	4.5612	4.1575	4.6259	2.6553	2.6882	2.0694	2.7577	2.7788	4.6975	4.2023	1.0083	1.0093
H8	1.0948	2.1780	3.4999	3.9866	3.4950	2.1781	5.3967		1.7603	2.4805	2.5196	4.3376	3.8299	4.1761	3.8216	4.3329	2.5207	2.4828	6.0178	5.6604
H9	1.0974	2.1674	2.8321	3.4022	2.8219	2.1665	4.5612	1.7603		3.0667	2.4846	3.8335	2.6698	4.0395	2.6542	3.8213	2.4857	3.0667	5.2822	4.5342
H10	2.1658	1.0974	2.1654	2.8333	3.3788	2.8213	4.1575	2.4805	3.0667		1.7583	2.4890	3.0691	2.6300	4.0463	4.2008	3.8196	2.6544	4.8210	4.6930
H11	2.1784	1.0946	2.1746	3.4987	3.9590	3.4940	4.6259	2.5196	2.4846	1.7583		2.5284	2.4857	3.7919	4.1837	4.9977	4.3300	3.8187	5.5019	4.8154
H12	3.5046	2.1867	1.0926	2.1551	3.4761	3.9649	2.6553	4.3376	3.8335	2.4890	2.5284		1.7619	2.4544	3.7922	4.3019	5.0017	4.1941	3.5568	2.9831
H13	2.8317	2.1698	1.0991	2.1577	2.8092	3.3844	2.6882	3.8299	2.6698	3.0691	2.4857	1.7619		3.0492	2.6295	3.8021	4.2040	4.0552	3.6627	2.5143
H14	3.3624	2.7956	2.1462	1.0970	2.1555	2.8025	2.0694	4.1761	4.0395	2.6300	3.7919	2.4544	3.0492		3.0538	2.4785	3.7999	2.6333	2.3747	2.9490
H15	2.8207	3.3688	2.8039	2.1603	1.0986	2.1722	2.7577	3.8216	2.6542	4.0463	4.1837	3.7922	2.6295	3.0538		1.7631	2.4954	3.0723	3.1758	2.6484
H16	3.4982	3.9633	3.4833	2.1730	1.0961	2.1823	2.7788	4.3329	3.8213	4.2008	4.9977	4.3019	3.8021	2.4785	1.7631		2.5193	2.4910	2.6944	3.1734
H17	2.1795	3.4950	3.9700	3.5084	2.1775	1.0946	4.6975	2.5207	2.4857	3.8196	4.3300	5.0017	4.2040	3.7999	2.4954	2.5193		1.7587	4.9810	4.9398
H18	2.1663	2.8200	3.3813	2.8366	2.1671	1.0976	4.2023	2.4828	3.0667	2.6544	3.8187	4.1941	4.0552	2.6333	3.0723	2.4910	1.7587		4.4560	4.7676
H19	5.0145	4.6278	3.3661	2.0989	2.8504	4.2672	1.0083	6.0178	5.2822	4.8210	5.5019	3.5568	3.6627	2.3747	3.1758	2.6944	4.9810	4.4560		1.6688
H20	4.5743	4.1546	2.7099	2.0928	2.8316	4.2390	1.0093	5.6604	4.5342	4.6930	4.8154	2.9831	2.5143	2.9490	2.6484	3.1734	4.9398	4.7676	1.6688

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.659	C1	C2	H10	109.087
C1	C2	H11	110.238	C1	C6	C5	111.180
C1	C6	H17	110.349	C1	C6	H18	109.135
C2	C1	C6	111.094	C2	C1	H8	110.199
C2	C1	H9	109.216	C2	C3	C4	111.984
C2	C3	H12	111.037	C2	C3	H13	109.327
C3	C2	H10	109.080	C3	C2	H11	109.968
C3	C4	C5	110.542	C3	C4	N7	109.466
C3	C4	H14	107.825	C4	C3	H12	108.751
C4	C3	H13	108.584	C4	C5	C6	112.061
C4	C5	H15	108.303	C4	C5	H16	109.427
C4	N7	H19	114.533	C4	N7	H20	113.926
C5	C4	N7	114.113	C5	C4	H14	108.030
C5	C6	H17	110.174	C5	C6	H18	109.189
C6	C1	H8	110.221	C6	C1	H9	109.166
C6	C5	H15	109.527	C6	C5	H16	110.466
N7	C4	H14	106.600	H8	C1	H9	106.839
H10	C2	H11	106.669	H12	C3	H13	107.003
H15	C5	H16	106.898	H17	C6	H18	106.698
H19	N7	H20	111.602

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: CID/6-31G

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 C6H13N (cyclohexanamine)

using model chemistry: CID/6-31G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)