CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-290.745973
Energy at 298.15K	-290.762369
HF Energy	-289.335990
Nuclear repulsion energy	332.860978

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=FULL/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3596	3421	2.04
2	A	3504	3334	0.75
3	A	3120	2968	33.43
4	A	3115	2964	37.07
5	A	3111	2960	31.43
6	A	3109	2958	41.62
7	A	3095	2945	44.83
8	A	3058	2910	50.14
9	A	3055	2907	11.73
10	A	3052	2904	32.21
11	A	3049	2901	20.13
12	A	3036	2888	14.83
13	A	3034	2886	6.54
14	A	1648	1568	31.17
15	A	1515	1442	2.02
16	A	1505	1432	13.80
17	A	1499	1426	4.92
18	A	1497	1424	1.31
19	A	1488	1416	1.47
20	A	1428	1358	5.42
21	A	1387	1320	2.27
22	A	1385	1318	3.44
23	A	1384	1317	0.67
24	A	1372	1306	0.28
25	A	1363	1297	0.75
26	A	1338	1273	0.29
27	A	1311	1248	0.51
28	A	1299	1236	1.39
29	A	1297	1234	1.90
30	A	1236	1176	2.49
31	A	1205	1147	1.01
32	A	1152	1096	11.63
33	A	1143	1087	3.13
34	A	1105	1052	1.19
35	A	1084	1032	0.28
36	A	1065	1013	3.35
37	A	1056	1004	0.04
38	A	997	949	1.43
39	A	950	904	11.35
40	A	907	863	24.46
41	A	900	856	3.43
42	A	869	827	36.76
43	A	858	817	73.76
44	A	800	761	6.86
45	A	787	749	0.33
46	A	551	525	1.13
47	A	455	433	0.96
48	A	450	428	2.47
49	A	407	387	0.16
50	A	341	324	10.59
51	A	330	314	1.23
52	A	238	227	25.98
53	A	214	204	10.81
54	A	155	147	0.51

Unscaled Zero Point Vibrational Energy (zpe) 41454.1 cm^-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 39439.5 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=FULL/aug-cc-pVTZ

A	B	C
0.14476	0.07481	0.05442

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

Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.859	0.012	0.289
C2	1.167	-1.240	-0.217
C3	-0.302	-1.249	0.162
C4	-1.016	-0.011	-0.333
C5	-0.317	1.237	0.180
C6	1.151	1.259	-0.205
N7	-2.424	-0.103	0.031
H8	2.902	0.020	-0.029
H9	1.856	0.007	1.382
H10	1.256	-1.282	-1.305
H11	1.658	-2.128	0.178
H12	-0.804	-2.129	-0.239
H13	-0.397	-1.290	1.251
H14	-0.969	-0.006	-1.426
H15	-0.410	1.257	1.270
H16	-0.827	2.122	-0.204
H17	1.630	2.152	0.196
H18	1.236	1.312	-1.293
H19	-2.912	0.723	-0.296
H20	-2.502	-0.087	1.042

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		1.5172	2.5060	2.9423	2.4998	1.5170	4.2929	1.0896	1.0924	2.1401	2.1529	3.4576	2.7765	3.3078	2.7680	3.4513	2.1541	2.1407	4.8600	4.4271
C2	1.5172		1.5175	2.5080	2.9141	2.4987	3.7752	2.1517	2.1415	1.0923	1.0894	2.1625	2.1457	2.7469	3.3062	3.9084	3.4476	2.7700	4.5280	4.0470
C3	2.5060	1.5175		1.5126	2.4859	2.9221	2.4154	3.4513	2.7800	2.1402	2.1486	1.0888	1.0946	2.1234	2.7424	3.4311	3.9118	3.3230	3.3036	2.6392
C4	2.9423	2.5080	1.5126		1.5192	2.5152	1.4572	3.9296	3.3456	2.7791	3.4491	2.1305	2.1283	1.0935	2.1319	2.1447	3.4580	2.7827	2.0338	2.0263
C5	2.4998	2.9141	2.4859	1.5192		1.5183	2.5009	3.4473	2.7712	3.3203	3.9019	3.4260	2.7450	2.1326	1.0942	1.0914	2.1515	2.1421	2.6880	2.6960
C6	1.5170	2.4987	2.9221	2.5152	1.5183		3.8331	2.1518	2.1408	2.7709	3.4466	3.9116	3.3185	2.7542	2.1481	2.1582	1.0895	1.0924	4.0998	4.0883
N7	4.2929	3.7752	2.4154	1.4572	2.5009	3.8331		5.3274	4.4900	4.0890	4.5596	2.6083	2.6475	2.0611	2.7276	2.7482	4.6415	4.1413	1.0137	1.0144
H8	1.0896	2.1517	3.4513	3.9296	3.4473	2.1518	5.3274		1.7554	2.4559	2.4909	4.2885	3.7723	4.1150	3.7660	4.2838	2.4925	2.4581	5.8625	5.5097
H9	1.0924	2.1415	2.7800	3.3456	2.7712	2.1408	4.4900	1.7554		3.0399	2.4600	3.7772	2.6029	3.9831	2.5904	3.7666	2.4611	3.0400	5.1059	4.3728
H10	2.1401	1.0923	2.1402	2.7791	3.3203	2.7709	4.0890	2.4559	3.0399		1.7537	2.4692	3.0439	2.5678	3.9815	4.1397	3.7661	2.5942	4.7346	4.5893
H11	2.1529	1.0894	2.1486	3.4491	3.9019	3.4466	4.5596	2.4909	2.4600	1.7537		2.4970	2.4654	3.7384	4.1147	4.9382	4.2805	3.7653	5.4080	4.7141
H12	3.4576	2.1625	1.0888	2.1305	3.4260	3.9116	2.6083	4.2885	3.7772	2.4692	2.4970		1.7581	2.4373	3.7274	4.2505	4.9432	4.1365	3.5473	2.9485
H13	2.7765	2.1457	1.0946	2.1283	2.7450	3.3185	2.6475	3.7723	2.6029	3.0439	2.4654	1.7581		3.0234	2.5464	3.7336	4.1308	3.9884	3.5744	2.4338
H14	3.3078	2.7469	2.1234	1.0935	2.1326	2.7542	2.0611	4.1150	3.9831	2.5678	3.7384	2.4373	3.0234		3.0291	2.4577	3.7470	2.5724	2.3633	2.9065
H15	2.7680	3.3062	2.7424	2.1319	1.0942	2.1481	2.7276	3.7660	2.5904	3.9815	4.1147	3.7274	2.5464	3.0291		1.7594	2.4732	3.0467	3.0000	2.4968
H16	3.4513	3.9084	3.4311	2.1447	1.0914	2.1582	2.7482	4.2838	3.7666	4.1397	4.9382	4.2505	3.7336	2.4577	1.7594		2.4895	2.4694	2.5124	3.0392
H17	2.1541	3.4476	3.9118	3.4580	2.1515	1.0895	4.6415	2.4925	2.4611	3.7661	4.2805	4.9432	4.1308	3.7470	2.4732	2.4895		1.7541	4.7869	4.7751
H18	2.1407	2.7700	3.3230	2.7827	2.1421	1.0924	4.1413	2.4581	3.0400	2.5942	3.7653	4.1365	3.9884	2.5724	3.0467	2.4694	1.7541		4.3070	4.6243
H19	4.8600	4.5280	3.3036	2.0338	2.6880	4.0998	1.0137	5.8625	5.1059	4.7346	5.4080	3.5473	3.5744	2.3633	3.0000	2.5124	4.7869	4.3070		1.6175
H20	4.4271	4.0470	2.6392	2.0263	2.6960	4.0883	1.0144	5.5097	4.3728	4.5893	4.7141	2.9485	2.4338	2.9065	2.4968	3.0392	4.7751	4.6243	1.6175

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.335	C1	C2	H10	109.110
C1	C2	H11	110.284	C1	C6	C5	110.889
C1	C6	H17	110.395	C1	C6	H18	109.163
C2	C1	C6	110.872	C2	C1	H8	110.180
C2	C1	H9	109.208	C2	C3	C4	111.724
C2	C3	H12	111.074	C2	C3	H13	109.389
C3	C2	H10	109.090	C3	C2	H11	109.921
C3	C4	C5	110.158	C3	C4	N7	108.827
C3	C4	H14	108.052	C4	C3	H12	108.879
C4	C3	H13	108.370	C4	C5	C6	111.800
C4	C5	H15	108.226	C4	C5	H16	109.391
C4	N7	H19	109.486	C4	N7	H20	108.810
C5	C4	N7	114.315	C5	C4	H14	108.318
C5	C6	H17	110.099	C5	C6	H18	109.182
C6	C1	H8	110.207	C6	C1	H9	109.164
C6	C5	H15	109.549	C6	C5	H16	110.516
N7	C4	H14	106.952	H8	C1	H9	107.123
H10	C2	H11	106.991	H12	C3	H13	107.266
H15	C5	H16	107.225	H17	C6	H18	107.020
H19	N7	H20	105.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)