CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-290.255630
Energy at 298.15K	-290.272180
HF Energy	-289.227926
Nuclear repulsion energy	329.643368

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3540	3371	1.34
2	A	3452	3287	2.36
3	A	3112	2963	38.36
4	A	3098	2951	69.25
5	A	3092	2945	36.39
6	A	3091	2944	51.08
7	A	3078	2931	57.13
8	A	3046	2901	59.58
9	A	3043	2898	12.88
10	A	3042	2897	14.90
11	A	3039	2894	24.13
12	A	3027	2882	9.72
13	A	3026	2881	14.46
14	A	1721	1639	29.73
15	A	1561	1486	1.43
16	A	1547	1474	12.21
17	A	1543	1469	3.74
18	A	1540	1467	0.77
19	A	1534	1461	0.15
20	A	1471	1401	4.11
21	A	1431	1363	4.83
22	A	1429	1361	0.99
23	A	1423	1355	2.01
24	A	1409	1342	0.46
25	A	1401	1334	2.95
26	A	1370	1305	1.10
27	A	1336	1272	1.61
28	A	1319	1256	3.07
29	A	1316	1253	0.80
30	A	1262	1201	5.35
31	A	1238	1179	3.01
32	A	1169	1113	4.45
33	A	1162	1106	9.09
34	A	1124	1071	1.17
35	A	1101	1048	0.20
36	A	1081	1030	6.58
37	A	1068	1017	0.71
38	A	1014	965	3.57
39	A	978	932	102.50
40	A	948	903	45.10
41	A	918	874	12.90
42	A	906	862	17.17
43	A	876	834	2.77
44	A	813	775	0.12
45	A	809	770	2.58
46	A	564	537	1.14
47	A	471	449	1.51
48	A	458	436	2.01
49	A	414	394	0.12
50	A	351	335	16.58
51	A	341	325	1.57
52	A	280	267	40.00
53	A	233	222	4.41
54	A	164	156	0.43

Unscaled Zero Point Vibrational Energy (zpe) 41888.2 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 39890.1 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 QCISD/6-31G*

A	B	C
0.14175	0.07340	0.05332

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.879	0.014	0.291
C2	1.182	-1.253	-0.218
C3	-0.304	-1.267	0.160
C4	-1.030	-0.013	-0.331
C5	-0.322	1.252	0.177
C6	1.163	1.274	-0.206
N7	-2.451	-0.106	0.033
H8	2.932	0.023	-0.024
H9	1.880	0.009	1.393
H10	1.276	-1.301	-1.314
H11	1.681	-2.149	0.178
H12	-0.809	-2.154	-0.243
H13	-0.400	-1.319	1.259
H14	-0.990	-0.008	-1.433
H15	-0.419	1.286	1.276
H16	-0.835	2.146	-0.211
H17	1.647	2.176	0.196
H18	1.253	1.333	-1.302
H19	-2.941	0.725	-0.306
H20	-2.528	-0.070	1.053

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		1.5330	2.5341	2.9751	2.5284	1.5328	4.3399	1.0994	1.1018	2.1613	2.1752	3.4942	2.8116	3.3475	2.8047	3.4876	2.1766	2.1616	4.9086	4.4733
C2	1.5330		1.5331	2.5383	2.9486	2.5274	3.8184	2.1750	2.1624	1.1017	1.0992	2.1852	2.1647	2.7826	3.3522	3.9519	3.4848	2.8050	4.5736	4.0962
C3	2.5341	1.5331		1.5303	2.5190	2.9566	2.4447	3.4886	2.8137	2.1614	2.1717	1.0977	1.1036	2.1434	2.7878	3.4735	3.9567	3.3646	3.3376	2.6791
C4	2.9751	2.5383	1.5303		1.5361	2.5456	1.4705	3.9742	3.3828	2.8183	3.4886	2.1542	2.1520	1.1027	2.1547	2.1705	3.4973	2.8221	2.0486	2.0407
C5	2.5284	2.9486	2.5190	1.5361		1.5337	2.5295	3.4845	2.8061	3.3612	3.9473	3.4661	2.7902	2.1515	1.1034	1.1010	2.1747	2.1626	2.7144	2.7166
C6	1.5328	2.5274	2.9566	2.5456	1.5337		3.8761	2.1745	2.1616	2.8059	3.4837	3.9547	3.3630	2.7902	2.1671	2.1793	1.0993	1.1018	4.1412	4.1247
N7	4.3399	3.8184	2.4447	1.4705	2.5295	3.8761		5.3855	4.5414	4.1399	4.6119	2.6398	2.6799	2.0730	2.7590	2.7825	4.6931	4.1923	1.0225	1.0233
H8	1.0994	2.1750	3.4886	3.9742	3.4845	2.1745	5.3855		1.7652	2.4823	2.5157	4.3341	3.8144	4.1676	3.8094	4.3277	2.5168	2.4837	5.9214	5.5663
H9	1.1018	2.1624	2.8137	3.3828	2.8061	2.1616	4.5414	1.7652		3.0680	2.4853	3.8193	2.6419	4.0282	2.6320	3.8093	2.4864	3.0679	5.1616	4.4219
H10	2.1613	1.1017	2.1614	2.8183	3.3612	2.8059	4.1399	2.4823	3.0680		1.7633	2.4942	3.0707	2.6112	4.0338	4.1893	3.8087	2.6339	4.7857	4.6467
H11	2.1752	1.0992	2.1717	3.4886	3.9473	3.4837	4.6119	2.5157	2.4853	1.7633		2.5247	2.4872	3.7827	4.1727	4.9925	4.3253	3.8077	5.4638	4.7753
H12	3.4942	2.1852	1.0977	2.1542	3.4661	3.9547	2.6398	4.3341	3.8193	2.4942	2.5247		1.7665	2.4600	3.7802	4.2996	4.9967	4.1867	3.5830	2.9966
H13	2.8116	2.1647	1.1036	2.1520	2.7902	3.3630	2.6799	3.8144	2.6419	3.0707	2.4872	1.7665		3.0516	2.6045	3.7885	4.1867	4.0400	3.6171	2.4762
H14	3.3475	2.7826	2.1434	1.1027	2.1515	2.7902	2.0730	4.1676	4.0282	2.6112	3.7827	2.4600	3.0516		3.0563	2.4813	3.7915	2.6163	2.3696	2.9245
H15	2.8047	3.3522	2.7878	2.1547	1.1034	2.1671	2.7590	3.8094	2.6320	4.0338	4.1727	3.7802	2.6045	3.0563		1.7679	2.4946	3.0731	3.0295	2.5171
H16	3.4876	3.9519	3.4735	2.1705	1.1010	2.1793	2.7825	4.3277	3.8093	4.1893	4.9925	4.2996	3.7885	2.4813	1.7679		2.5147	2.4918	2.5419	3.0617
H17	2.1766	3.4848	3.9567	3.4973	2.1747	1.0993	4.6931	2.5168	2.4864	3.8087	4.3253	4.9967	4.1867	3.7915	2.4946	2.5147		1.7638	4.8372	4.8169
H18	2.1616	2.8050	3.3646	2.8221	2.1626	1.1018	4.1923	2.4837	3.0679	2.6339	3.8077	4.1867	4.0400	2.6163	3.0731	2.4918	1.7638		4.3528	4.6702
H19	4.9086	4.5736	3.3376	2.0486	2.7144	4.1412	1.0225	5.9214	5.1616	4.7857	5.4638	3.5830	3.6171	2.3696	3.0295	2.5419	4.8372	4.3528		1.6280
H20	4.4733	4.0962	2.6791	2.0407	2.7166	4.1247	1.0233	5.5663	4.4219	4.6467	4.7753	2.9966	2.4762	2.9245	2.5171	3.0617	4.8169	4.6702	1.6280

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.482	C1	C2	H10	109.131
C1	C2	H11	110.368	C1	C6	C5	111.079
C1	C6	H17	110.494	C1	C6	H18	109.171
C2	C1	C6	111.049	C2	C1	H8	110.342
C2	C1	H9	109.211	C2	C3	C4	111.914
C2	C3	H12	111.249	C2	C3	H13	109.286
C3	C2	H10	109.144	C3	C2	H11	110.093
C3	C4	C5	110.471	C3	C4	N7	109.096
C3	C4	H14	107.890	C4	C3	H12	109.000
C4	C3	H13	108.492	C4	C5	C6	112.034
C4	C5	H15	108.326	C4	C5	H16	109.685
C4	N7	H19	109.192	C4	N7	H20	108.503
C5	C4	N7	114.536	C5	C4	H14	108.112
C5	C6	H17	110.275	C5	C6	H18	109.182
C6	C1	H8	110.325	C6	C1	H9	109.168
C6	C5	H15	109.444	C6	C5	H16	110.538
N7	C4	H14	106.462	H8	C1	H9	106.633
H10	C2	H11	106.482	H12	C3	H13	106.729
H15	C5	H16	106.642	H17	C6	H18	106.518
H19	N7	H20	105.458

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

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

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)