CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-290.287933
Energy at 298.15K	-290.304505
HF Energy	-289.253098
Nuclear repulsion energy	331.037899

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3645	3413	0.20
2	A	3541	3316	0.87
3	A	3182	2980	43.50
4	A	3176	2974	45.90
5	A	3169	2968	28.65
6	A	3167	2965	37.97
7	A	3153	2953	45.46
8	A	3111	2914	41.84
9	A	3109	2912	19.47
10	A	3109	2911	21.36
11	A	3103	2906	36.56
12	A	3091	2895	9.03
13	A	3089	2893	15.96
14	A	1690	1583	27.21
15	A	1559	1460	1.22
16	A	1545	1447	10.77
17	A	1540	1442	2.61
18	A	1538	1440	0.46
19	A	1532	1434	0.07
20	A	1462	1369	3.80
21	A	1425	1335	2.58
22	A	1425	1335	1.19
23	A	1420	1330	3.98
24	A	1407	1317	0.73
25	A	1398	1309	3.86
26	A	1367	1281	0.85
27	A	1336	1251	1.50
28	A	1322	1238	3.43
29	A	1318	1234	0.93
30	A	1259	1179	5.02
31	A	1235	1157	2.38
32	A	1171	1096	5.27
33	A	1161	1087	6.47
34	A	1125	1054	1.50
35	A	1099	1029	0.18
36	A	1081	1012	4.90
37	A	1071	1003	0.27
38	A	1015	950	1.69
39	A	970	909	46.64
40	A	940	881	72.09
41	A	919	860	13.36
42	A	902	845	46.95
43	A	880	824	2.09
44	A	813	761	0.69
45	A	812	760	2.75
46	A	562	526	1.04
47	A	470	440	1.66
48	A	456	427	2.26
49	A	412	385	0.12
50	A	351	329	16.53
51	A	342	320	2.32
52	A	279	261	35.87
53	A	233	218	4.55
54	A	165	154	0.42

Unscaled Zero Point Vibrational Energy (zpe) 42325.0 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 39637.3 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 MP2/6-31G**

A	B	C
0.14302	0.07392	0.05374

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

Geometric Data calculated at MP2/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.872	0.013	0.292
C2	1.177	-1.248	-0.219
C3	-0.303	-1.261	0.162
C4	-1.026	-0.012	-0.330
C5	-0.319	1.247	0.180
C6	1.160	1.269	-0.207
N7	-2.444	-0.104	0.030
H8	2.920	0.021	-0.018
H9	1.866	0.007	1.386
H10	1.265	-1.289	-1.310
H11	1.673	-2.141	0.169
H12	-0.807	-2.143	-0.235
H13	-0.393	-1.305	1.255
H14	-0.980	-0.006	-1.426
H15	-0.410	1.273	1.272
H16	-0.829	2.136	-0.203
H17	1.642	2.165	0.188
H18	1.245	1.320	-1.297
H19	-2.927	0.727	-0.300
H20	-2.519	-0.078	1.044

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		1.5278	2.5237	2.9646	2.5176	1.5275	4.3259	1.0922	1.0947	2.1508	2.1658	3.4788	2.7922	3.3294	2.7857	3.4717	2.1673	2.1510	4.8879	4.4563
C2	1.5278		1.5282	2.5290	2.9367	2.5169	3.8058	2.1655	2.1516	1.0945	1.0921	2.1763	2.1544	2.7659	3.3318	3.9344	3.4691	2.7860	4.5552	4.0776
C3	2.5237	1.5282		1.5254	2.5084	2.9453	2.4376	3.4728	2.7943	2.1509	2.1625	1.0910	1.0967	2.1344	2.7684	3.4571	3.9400	3.3446	3.3246	2.6626
C4	2.9646	2.5290	1.5254		1.5314	2.5366	1.4658	3.9584	3.3629	2.8004	3.4736	2.1451	2.1410	1.0966	2.1438	2.1606	3.4828	2.8047	2.0393	2.0300
C5	2.5176	2.9367	2.5084	1.5314		1.5287	2.5230	3.4685	2.7866	3.3406	3.9300	3.4505	2.7704	2.1413	1.0963	1.0940	2.1656	2.1519	2.7020	2.7100
C6	1.5275	2.5169	2.9453	2.5366	1.5287		3.8640	2.1651	2.1508	2.7871	3.4679	3.9383	3.3425	2.7731	2.1570	2.1703	1.0922	1.0947	4.1235	4.1126
N7	4.3259	3.8058	2.4376	1.4658	2.5230	3.8640		5.3655	4.5195	4.1181	4.5952	2.6286	2.6734	2.0670	2.7523	2.7714	4.6772	4.1711	1.0163	1.0170
H8	1.0922	2.1655	3.4728	3.9584	3.4685	2.1651	5.3655		1.7559	2.4742	2.5026	4.3149	3.7887	4.1460	3.7842	4.3083	2.5039	2.4754	5.8956	5.5424
H9	1.0947	2.1516	2.7943	3.3629	2.7866	2.1508	4.5195	1.7559		3.0510	2.4767	3.7940	2.6160	4.0005	2.6067	3.7840	2.4780	3.0509	5.1310	4.3989
H10	2.1508	1.0945	2.1509	2.8004	3.3406	2.7871	4.1181	2.4742	3.0510		1.7540	2.4858	3.0539	2.5885	4.0044	4.1645	3.7837	2.6090	4.7601	4.6182
H11	2.1658	1.0921	2.1625	3.4736	3.9300	3.4679	4.5952	2.5026	2.4767	1.7540		2.5121	2.4792	3.7596	4.1485	4.9688	4.3059	3.7824	5.4406	4.7533
H12	3.4788	2.1763	1.0910	2.1451	3.4505	3.9383	2.6286	4.3149	3.7940	2.4858	2.5121		1.7581	2.4528	3.7548	4.2796	4.9741	4.1632	3.5692	2.9721
H13	2.7922	2.1544	1.0967	2.1410	2.7704	3.3425	2.6734	3.7887	2.6160	3.0539	2.4792	1.7581		3.0355	2.5783	3.7623	4.1623	4.0106	3.6005	2.4636
H14	3.3294	2.7659	2.1344	1.0966	2.1413	2.7731	2.0670	4.1460	4.0005	2.5885	3.7596	2.4528	3.0355		3.0393	2.4714	3.7679	2.5933	2.3655	2.9108
H15	2.7857	3.3318	2.7684	2.1438	1.0963	2.1570	2.7523	3.7842	2.6067	4.0044	4.1485	3.7548	2.5783	3.0393		1.7591	2.4869	3.0563	3.0165	2.5148
H16	3.4717	3.9344	3.4571	2.1606	1.0940	2.1703	2.7714	4.3083	3.7840	4.1645	4.9688	4.2796	3.7623	2.4714	1.7591		2.5028	2.4831	2.5285	3.0514
H17	2.1673	3.4691	3.9400	3.4828	2.1656	1.0922	4.6772	2.5039	2.4780	3.7837	4.3059	4.9741	4.1623	3.7679	2.4869	2.5028		1.7545	4.8150	4.8046
H18	2.1510	2.7860	3.3446	2.8047	2.1519	1.0947	4.1711	2.4754	3.0509	2.6090	3.7824	4.1632	4.0106	2.5933	3.0563	2.4831	1.7545		4.3299	4.6477
H19	4.8879	4.5552	3.3246	2.0393	2.7020	4.1235	1.0163	5.8956	5.1310	4.7601	5.4406	3.5692	3.6005	2.3655	3.0165	2.5285	4.8150	4.3299		1.6185
H20	4.4563	4.0776	2.6626	2.0300	2.7100	4.1126	1.0170	5.5424	4.3989	4.6182	4.7533	2.9721	2.4636	2.9108	2.5148	3.0514	4.8046	4.6477	1.6185

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.344	C1	C2	H10	109.089
C1	C2	H11	110.415	C1	C6	C5	110.925
C1	C6	H17	110.547	C1	C6	H18	109.116
C2	C1	C6	110.929	C2	C1	H8	110.376
C2	C1	H9	109.140	C2	C3	C4	111.825
C2	C3	H12	111.293	C2	C3	H13	109.223
C3	C2	H10	109.072	C3	C2	H11	110.123
C3	C4	C5	110.287	C3	C4	N7	109.140
C3	C4	H14	107.859	C4	C3	H12	109.007
C4	C3	H13	108.370	C4	C5	C6	111.975
C4	C5	H15	108.202	C4	C5	H16	109.640
C4	N7	H19	109.150	C4	N7	H20	108.337
C5	C4	N7	114.640	C5	C4	H14	107.990
C5	C6	H17	110.332	C5	C6	H18	109.108
C6	C1	H8	110.369	C6	C1	H9	109.101
C6	C5	H15	109.406	C6	C5	H16	110.594
N7	C4	H14	106.655	H8	C1	H9	106.821
H10	C2	H11	106.672	H12	C3	H13	106.961
H15	C5	H16	106.862	H17	C6	H18	106.702
H19	N7	H20	105.503

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)