CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-50.711897
Energy at 298.15K	-50.728031
HF Energy	-50.062172
Nuclear repulsion energy	181.521922

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3564	3478	0.45
2	A	3427	3345	4.21
3	A	3047	2973	73.90
4	A	3034	2961	91.50
5	A	3025	2952	39.29
6	A	3023	2950	66.97
7	A	3014	2942	78.43
8	A	2976	2905	42.53
9	A	2959	2888	20.30
10	A	2956	2885	37.80
11	A	2955	2884	34.05
12	A	2946	2876	46.43
13	A	2942	2871	25.57
14	A	1713	1672	37.76
15	A	1527	1490	1.88
16	A	1518	1481	11.91
17	A	1510	1473	2.11
18	A	1508	1472	3.29
19	A	1504	1468	1.67
20	A	1421	1387	2.76
21	A	1389	1355	2.21
22	A	1385	1351	2.52
23	A	1377	1344	2.61
24	A	1371	1338	1.02
25	A	1358	1326	3.15
26	A	1345	1313	1.99
27	A	1294	1263	1.12
28	A	1275	1245	2.48
29	A	1268	1238	0.72
30	A	1234	1204	1.74
31	A	1202	1173	2.95
32	A	1125	1098	10.55
33	A	1103	1076	1.27
34	A	1097	1071	4.64
35	A	1056	1031	0.78
36	A	1043	1018	4.71
37	A	1037	1012	0.36
38	A	983	960	1.75
39	A	921	899	1.30
40	A	889	867	22.74
41	A	871	850	2.66
42	A	835	815	0.99
43	A	787	768	92.91
44	A	778	759	24.32
45	A	755	737	119.38
46	A	533	521	0.82
47	A	437	427	1.64
48	A	432	422	3.60
49	A	389	380	0.17
50	A	329	321	12.94
51	A	300	292	0.67
52	A	217	212	6.33
53	A	193	189	44.81
54	A	147	143	0.34

Unscaled Zero Point Vibrational Energy (zpe) 40658.7 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 39682.9 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/CEP-121G

A	B	C
0.13693	0.07027	0.05118

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.924	0.003	0.295
C2	1.198	-1.283	-0.231
C3	-0.316	-1.287	0.176
C4	-1.046	-0.003	-0.332
C5	-0.314	1.282	0.199
C6	1.198	1.295	-0.216
N7	-2.503	-0.085	0.030
H8	2.981	0.004	-0.032
H9	1.919	-0.003	1.404
H10	1.272	-1.313	-1.337
H11	1.696	-2.191	0.155
H12	-0.835	-2.173	-0.229
H13	-0.397	-1.326	1.283
H14	-1.001	0.005	-1.439
H15	-0.397	1.294	1.306
H16	-0.831	2.184	-0.183
H17	1.696	2.200	0.179
H18	1.269	1.336	-1.322
H19	-3.062	0.667	-0.386
H20	-2.650	-0.129	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		1.5676	2.5877	3.0350	2.5797	1.5674	4.4357	1.1060	1.1089	2.1952	2.2103	3.5526	2.8514	3.4002	2.8417	3.5461	2.2117	2.1955	5.0752	4.6366
C2	1.5676		1.5676	2.5847	3.0083	2.5780	3.8987	2.2081	2.1979	1.1089	1.1057	2.2191	2.1996	2.8200	3.3980	4.0171	3.5421	2.8382	4.6868	4.2145
C3	2.5877	1.5676		1.5617	2.5691	3.0188	2.5000	3.5467	2.8553	2.1938	2.2060	1.1037	1.1109	2.1790	2.8190	3.5273	4.0260	3.4115	3.4162	2.7462
C4	3.0350	2.5847	1.5617		1.5710	2.5948	1.5038	4.0374	3.4357	2.8455	3.5415	2.1824	2.1863	1.1083	2.1881	2.2026	3.5542	2.8515	2.1249	2.1169
C5	2.5797	3.0083	2.5691	1.5710		1.5683	2.5857	3.5415	2.8447	3.4071	4.0132	3.5200	2.8256	2.1876	1.1103	1.1075	2.2104	2.1960	2.8753	2.8560
C6	1.5674	2.5780	3.0188	2.5948	1.5683		3.9574	2.2083	2.1972	2.8395	3.5410	4.0199	3.4148	2.8278	2.2044	2.2156	1.1058	1.1091	4.3090	4.2917
N7	4.4357	3.8987	2.5000	1.5038	2.5857	3.9574		5.4846	4.6315	4.1986	4.6995	2.6852	2.7472	2.1032	2.8224	2.8260	4.7827	4.2512	1.0242	1.0251
H8	1.1060	2.2081	3.5467	4.0374	3.5415	2.2083	5.4846		1.7851	2.5214	2.5506	4.3976	3.8611	4.2228	3.8548	4.3934	2.5522	2.5235	6.0886	5.7338
H9	1.1089	2.1979	2.8553	3.4357	2.8447	2.1972	4.6315	1.7851		3.1057	2.5288	3.8679	2.6702	4.0755	2.6564	3.8556	2.5303	3.1057	5.3347	4.5851
H10	2.1952	1.1089	2.1938	2.8455	3.4071	2.8395	4.1986	2.5214	3.1057		1.7831	2.5313	3.1069	2.6292	4.0703	4.2404	3.8492	2.6491	4.8582	4.7383
H11	2.2103	1.1057	2.2060	3.5415	4.0132	3.5410	4.6995	2.5506	2.5288	1.7831		2.5602	2.5301	3.8262	4.2250	5.0638	4.3910	3.8481	5.5762	4.8919
H12	3.5526	2.2191	1.1037	2.1824	3.5200	4.0199	2.6852	4.3976	3.8679	2.5313	2.5602		1.7879	2.4971	3.8170	4.3570	5.0690	4.2350	3.6117	3.0155
H13	2.8514	2.1996	1.1109	2.1863	2.8256	3.4148	2.7472	3.8611	2.6702	3.1069	2.5301	1.7879		3.0902	2.6203	3.8286	4.2465	4.0804	3.7224	2.5627
H14	3.4002	2.8200	2.1790	1.1083	2.1876	2.8278	2.1032	4.2228	4.0755	2.6292	3.8262	2.4971	3.0902		3.0927	2.5208	3.8354	2.6339	2.4072	2.9837
H15	2.8417	3.3980	2.8190	2.1881	1.1103	2.2044	2.8224	3.8548	2.6564	4.0703	4.2250	3.8170	2.6203	3.0927		1.7884	2.5438	3.1116	3.2183	2.6776
H16	3.5461	4.0171	3.5273	2.2026	1.1075	2.2156	2.8260	4.3934	3.8556	4.2404	5.0638	4.3570	3.8286	2.5208	1.7884		2.5532	2.5347	2.7051	3.1874
H17	2.2117	3.5421	4.0260	3.5542	2.2104	1.1058	4.7827	2.5522	2.5303	3.8492	4.3910	5.0690	4.2465	3.8354	2.5438	2.5532		1.7835	5.0305	5.0057
H18	2.1955	2.8382	3.4115	2.8515	2.1960	1.1091	4.2512	2.5235	3.1057	2.6491	3.8481	4.2350	4.0804	2.6339	3.1116	2.5347	1.7835		4.4807	4.8059
H19	5.0752	4.6868	3.4162	2.1249	2.8753	4.3090	1.0242	6.0886	5.3347	4.8582	5.5762	3.6117	3.7224	2.4072	3.2183	2.7051	5.0305	4.4807		1.6865
H20	4.6366	4.2145	2.7462	2.1169	2.8560	4.2917	1.0251	5.7338	4.5851	4.7383	4.8919	3.0155	2.5627	2.9837	2.6776	3.1874	5.0057	4.8059	1.6865

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.249	C1	C2	H10	108.996
C1	C2	H11	110.350	C1	C6	C5	110.709
C1	C6	H17	110.463	C1	C6	H18	109.027
C2	C1	C6	110.634	C2	C1	H8	110.159
C2	C1	H9	109.207	C2	C3	C4	111.373
C2	C3	H12	111.153	C2	C3	H13	109.227
C3	C2	H10	108.887	C3	C2	H11	110.011
C3	C4	C5	110.188	C3	C4	N7	109.264
C3	C4	H14	108.191	C4	C3	H12	108.707
C4	C3	H13	108.604	C4	C5	C6	111.489
C4	C5	H15	108.154	C4	C5	H16	109.414
C4	N7	H19	113.023	C4	N7	H20	112.282
C5	C4	N7	114.457	C5	C4	H14	108.229
C5	C6	H17	110.296	C5	C6	H18	108.997
C6	C1	H8	110.194	C6	C1	H9	109.167
C6	C5	H15	109.575	C6	C5	H16	110.605
N7	C4	H14	106.268	H8	C1	H9	107.409
H10	C2	H11	107.245	H12	C3	H13	107.671
H15	C5	H16	107.488	H17	C6	H18	107.264
H19	N7	H20	110.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)