CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-291.272385
Energy at 298.15K	-291.288625
HF Energy	-291.272385
Nuclear repulsion energy	329.355907

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3516	3393	1.41
2	A	3438	3317	3.42
3	A	3073	2966	56.32
4	A	3065	2958	71.41
5	A	3060	2953	59.38
6	A	3057	2950	49.94
7	A	3043	2936	69.54
8	A	3013	2907	52.94
9	A	3010	2904	13.59
10	A	3006	2901	19.54
11	A	3002	2897	49.11
12	A	2991	2886	18.89
13	A	2988	2883	3.89
14	A	1661	1603	20.60
15	A	1514	1461	0.93
16	A	1499	1446	8.24
17	A	1494	1442	1.24
18	A	1492	1440	0.22
19	A	1486	1434	0.01
20	A	1418	1368	3.19
21	A	1379	1331	3.43
22	A	1377	1329	1.93
23	A	1375	1326	2.75
24	A	1366	1318	1.97
25	A	1361	1313	4.33
26	A	1327	1280	1.08
27	A	1299	1253	1.47
28	A	1284	1239	3.41
29	A	1276	1231	1.18
30	A	1222	1179	5.35
31	A	1194	1152	2.88
32	A	1124	1085	6.67
33	A	1108	1069	5.61
34	A	1086	1048	0.50
35	A	1060	1023	0.11
36	A	1039	1003	5.93
37	A	1030	994	0.75
38	A	983	948	2.93
39	A	934	901	67.44
40	A	908	876	50.54
41	A	884	853	20.50
42	A	867	837	20.66
43	A	847	817	2.51
44	A	782	754	0.46
45	A	780	753	2.21
46	A	533	515	1.20
47	A	440	424	1.01
48	A	437	421	1.82
49	A	392	378	0.11
50	A	329	318	12.08
51	A	316	305	1.15
52	A	252	243	26.80
53	A	217	209	7.77
54	A	152	146	0.29

Unscaled Zero Point Vibrational Energy (zpe) 40889.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 39458.7 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 TPSSh/6-31G(2df,p)

A	B	C
0.14154	0.07315	0.05315

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.884	0.011	0.288
C2	1.180	-1.256	-0.219
C3	-0.306	-1.267	0.166
C4	-1.033	-0.012	-0.331
C5	-0.320	1.254	0.183
C6	1.166	1.275	-0.206
N7	-2.455	-0.104	0.027
H8	2.932	0.018	-0.035
H9	1.892	0.006	1.387
H10	1.269	-1.304	-1.314
H11	1.676	-2.150	0.174
H12	-0.810	-2.154	-0.231
H13	-0.397	-1.314	1.263
H14	-0.988	-0.007	-1.430
H15	-0.413	1.284	1.280
H16	-0.830	2.147	-0.201
H17	1.651	2.173	0.195
H18	1.252	1.335	-1.301
H19	-2.935	0.733	-0.302
H20	-2.537	-0.076	1.043

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		1.5352	2.5384	2.9815	2.5320	1.5349	4.3485	1.0963	1.0994	2.1618	2.1744	3.4947	2.8128	3.3462	2.8068	3.4879	2.1759	2.1620	4.9084	4.4857
C2	1.5352		1.5355	2.5410	2.9510	2.5306	3.8216	2.1736	2.1631	1.0993	1.0962	2.1834	2.1654	2.7793	3.3516	3.9519	3.4851	2.8084	4.5714	4.0991
C3	2.5384	1.5355		1.5332	2.5205	2.9610	2.4478	3.4892	2.8184	2.1620	2.1702	1.0951	1.1013	2.1449	2.7851	3.4730	3.9574	3.3693	3.3362	2.6765
C4	2.9815	2.5410	1.5332		1.5404	2.5508	1.4698	3.9755	3.3923	2.8173	3.4882	2.1567	2.1543	1.1003	2.1578	2.1717	3.5001	2.8244	2.0433	2.0383
C5	2.5320	2.9510	2.5205	1.5404		1.5366	2.5351	3.4851	2.8108	3.3630	3.9461	3.4678	2.7869	2.1535	1.1010	1.0979	2.1748	2.1635	2.7104	2.7244
C6	1.5349	2.5306	2.9610	2.5508	1.5366		3.8822	2.1736	2.1624	2.8089	3.4839	3.9580	3.3628	2.7895	2.1685	2.1786	1.0964	1.0994	4.1384	4.1352
N7	4.3485	3.8216	2.4478	1.4698	2.5351	3.8822		5.3887	4.5568	4.1368	4.6130	2.6421	2.6886	2.0704	2.7687	2.7852	4.6981	4.1930	1.0189	1.0198
H8	1.0963	2.1736	3.4892	3.9755	3.4851	2.1736	5.3887		1.7610	2.4798	2.5146	4.3309	3.8134	4.1605	3.8098	4.3254	2.5166	2.4813	5.9163	5.5745
H9	1.0994	2.1631	2.8184	3.3923	2.8108	2.1624	4.5568	1.7610		3.0660	2.4834	3.8191	2.6461	4.0288	2.6379	3.8101	2.4845	3.0659	5.1659	4.4434
H10	2.1618	1.0993	2.1620	2.8173	3.3630	2.8089	4.1368	2.4798	3.0660		1.7596	2.4935	3.0688	2.6059	4.0317	4.1901	3.8095	2.6397	4.7805	4.6425
H11	2.1744	1.0962	2.1702	3.4882	3.9461	3.4839	4.6130	2.5146	2.4834	1.7596		2.5186	2.4865	3.7768	4.1688	4.9888	4.3231	3.8085	5.4594	4.7758
H12	3.4947	2.1834	1.0951	2.1567	3.4678	3.9580	2.6421	4.3309	3.8191	2.4935	2.5186		1.7625	2.4660	3.7763	4.3013	4.9960	4.1922	3.5860	2.9879
H13	2.8128	2.1654	1.1013	2.1543	2.7869	3.3628	2.6886	3.8134	2.6461	3.0688	2.4865	1.7625		3.0512	2.5984	3.7828	4.1828	4.0391	3.6167	2.4820
H14	3.3462	2.7793	2.1449	1.1003	2.1535	2.7895	2.0704	4.1605	4.0288	2.6059	3.7768	2.4660	3.0512		3.0561	2.4848	3.7889	2.6148	2.3693	2.9193
H15	2.8068	3.3516	2.7851	2.1578	1.1010	2.1685	2.7687	3.8098	2.6379	4.0317	4.1688	3.7763	2.5984	3.0561		1.7638	2.4952	3.0715	3.0278	2.5330
H16	3.4879	3.9519	3.4730	2.1717	1.0979	2.1786	2.7852	4.3254	3.8101	4.1901	4.9888	4.3013	3.7828	2.4848	1.7638		2.5129	2.4912	2.5378	3.0660
H17	2.1759	3.4851	3.9574	3.5001	2.1748	1.0964	4.6981	2.5166	2.4845	3.8095	4.3231	4.9960	4.1828	3.7889	2.4952	2.5129		1.7600	4.8327	4.8285
H18	2.1620	2.8084	3.3693	2.8244	2.1635	1.0994	4.1930	2.4813	3.0659	2.6397	3.8085	4.1922	4.0391	2.6148	3.0715	2.4912	1.7600		4.3473	4.6738
H19	4.9084	4.5714	3.3362	2.0433	2.7104	4.1384	1.0189	5.9163	5.1659	4.7805	5.4594	3.5860	3.6167	2.3693	3.0278	2.5378	4.8327	4.3473		1.6192
H20	4.4857	4.0991	2.6765	2.0383	2.7244	4.1352	1.0198	5.5745	4.4434	4.6425	4.7758	2.9879	2.4820	2.9193	2.5330	3.0660	4.8285	4.6738	1.6192

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.514	C1	C2	H10	109.164
C1	C2	H11	110.338	C1	C6	C5	111.048
C1	C6	H17	110.464	C1	C6	H18	109.202
C2	C1	C6	111.029	C2	C1	H8	110.269
C2	C1	H9	109.265	C2	C3	C4	111.796
C2	C3	H12	111.093	C2	C3	H13	109.305
C3	C2	H10	109.164	C3	C2	H11	109.985
C3	C4	C5	110.179	C3	C4	N7	109.177
C3	C4	H14	107.942	C4	C3	H12	109.150
C4	C3	H13	108.604	C4	C5	C6	111.989
C4	C5	H15	108.406	C4	C5	H16	109.658
C4	N7	H19	109.022	C4	N7	H20	108.561
C5	C4	N7	114.712	C5	C4	H14	108.115
C5	C6	H17	110.257	C5	C6	H18	109.197
C6	C1	H8	110.291	C6	C1	H9	109.230
C6	C5	H15	109.491	C6	C5	H16	110.467
N7	C4	H14	106.447	H8	C1	H9	106.647
H10	C2	H11	106.539	H12	C3	H13	106.733
H15	C5	H16	106.666	H17	C6	H18	106.554
H19	N7	H20	105.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)