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	-289.764347
Energy at 298.15K	-289.780801
HF Energy	-289.105743
Nuclear repulsion energy	326.558651

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	3623	3466	0.12
2	A	3500	3349	0.90
3	A	3111	2977	45.84
4	A	3097	2963	76.68
5	A	3089	2955	32.27
6	A	3087	2953	50.27
7	A	3077	2944	58.91
8	A	3038	2907	68.47
9	A	3035	2904	14.84
10	A	3034	2903	12.18
11	A	3033	2902	18.14
12	A	3019	2889	15.59
13	A	3018	2888	19.10
14	A	1737	1662	31.00
15	A	1575	1507	1.48
16	A	1569	1501	11.95
17	A	1560	1493	2.02
18	A	1559	1492	1.62
19	A	1555	1488	1.13
20	A	1456	1393	2.60
21	A	1426	1364	2.09
22	A	1421	1360	1.66
23	A	1415	1354	1.56
24	A	1410	1349	0.70
25	A	1405	1344	2.47
26	A	1387	1327	0.60
27	A	1342	1284	1.97
28	A	1324	1267	2.27
29	A	1311	1254	1.03
30	A	1267	1212	1.65
31	A	1239	1185	2.72
32	A	1155	1105	7.08
33	A	1135	1086	3.65
34	A	1129	1080	1.98
35	A	1105	1057	0.51
36	A	1071	1024	5.20
37	A	1068	1022	1.02
38	A	1012	968	1.84
39	A	961	920	0.84
40	A	919	879	15.93
41	A	908	869	2.20
42	A	861	824	0.61
43	A	818	782	10.20
44	A	800	766	24.64
45	A	758	725	226.32
46	A	563	538	0.97
47	A	466	446	1.84
48	A	459	439	3.26
49	A	415	397	0.20
50	A	348	333	16.63
51	A	331	317	1.39
52	A	260	249	42.63
53	A	224	214	9.90
54	A	159	152	0.32

Unscaled Zero Point Vibrational Energy (zpe) 41820.9 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 40014.2 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
0.13933	0.07171	0.05214

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	1.904	0.004	0.292
C2	1.188	-1.271	-0.223
C3	-0.313	-1.277	0.163
C4	-1.039	-0.004	-0.329
C5	-0.314	1.270	0.186
C6	1.186	1.284	-0.207
N7	-2.474	-0.083	0.039
H8	2.957	0.007	-0.032
H9	1.906	-0.002	1.396
H10	1.276	-1.314	-1.322
H11	1.683	-2.172	0.172
H12	-0.825	-2.158	-0.249
H13	-0.407	-1.330	1.264
H14	-1.000	0.003	-1.433
H15	-0.408	1.298	1.287
H16	-0.825	2.166	-0.206
H17	1.677	2.183	0.198
H18	1.271	1.340	-1.306
H19	-3.039	0.657	-0.374
H20	-2.618	-0.130	1.047

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		1.5499	2.5636	3.0079	2.5556	1.5496	4.3858	1.1016	1.1041	2.1766	2.1908	3.5236	2.8400	3.3773	2.8294	3.5165	2.1922	2.1770	5.0301	4.5869
C2	1.5499		1.5499	2.5644	2.9794	2.5545	3.8585	2.1902	2.1781	1.1041	1.1014	2.2004	2.1813	2.8062	3.3795	3.9827	3.5131	2.8282	4.6485	4.1719
C3	2.5636	1.5499		1.5457	2.5468	2.9900	2.4716	3.5182	2.8405	2.1760	2.1872	1.0996	1.1061	2.1580	2.8105	3.5000	3.9913	3.3938	3.3853	2.7227
C4	3.0079	2.5644	1.5457		1.5541	2.5740	1.4831	4.0071	3.4134	2.8398	3.5156	2.1656	2.1671	1.1041	2.1695	2.1843	3.5271	2.8461	2.1069	2.0987
C5	2.5556	2.9794	2.5468	1.5541		1.5503	2.5531	3.5127	2.8303	3.3884	3.9791	3.4929	2.8164	2.1668	1.1056	1.1031	2.1904	2.1777	2.8489	2.8305
C6	1.5496	2.5545	2.9900	2.5740	1.5503		3.9144	2.1902	2.1772	2.8289	3.5119	3.9864	3.3960	2.8146	2.1841	2.1958	1.1014	1.1043	4.2745	4.2477
N7	4.3858	3.8585	2.4716	1.4831	2.5531	3.9144		5.4318	4.5861	4.1753	4.6537	2.6654	2.7070	2.0843	2.7811	2.7995	4.7320	4.2261	1.0190	1.0199
H8	1.1016	2.1902	3.5182	4.0071	3.5127	2.1902	5.4318		1.7728	2.4969	2.5326	4.3633	3.8448	4.1975	3.8372	4.3580	2.5345	2.4987	6.0407	5.6804
H9	1.1041	2.1781	2.8405	3.4134	2.8303	2.1772	4.5861	1.7728		3.0833	2.5010	3.8490	2.6704	4.0554	2.6559	3.8370	2.5021	3.0833	5.2936	4.5398
H10	2.1766	1.1041	2.1760	2.8398	3.3884	2.8289	4.1753	2.4969	3.0833		1.7707	2.5060	3.0860	2.6326	4.0579	4.2160	3.8341	2.6547	4.8383	4.7106
H11	2.1908	1.1014	2.1872	3.5156	3.9791	3.5119	4.6537	2.5326	2.5010	1.7707		2.5431	2.5033	3.8085	4.2011	5.0247	4.3548	3.8332	5.5315	4.8411
H12	3.5236	2.2004	1.0996	2.1656	3.4929	3.9864	2.6654	4.3633	3.8490	2.5060	2.5431		1.7750	2.4699	3.8046	4.3239	5.0302	4.2130	3.5834	3.0019
H13	2.8400	2.1813	1.1061	2.1671	2.8164	3.3960	2.7070	3.8448	2.6704	3.0860	2.5033	1.7750		3.0662	2.6279	3.8153	4.2214	4.0686	3.6826	2.5258
H14	3.3773	2.8062	2.1580	1.1041	2.1668	2.8146	2.0843	4.1975	4.0554	2.6326	3.8085	2.4699	3.0662		3.0698	2.4929	3.8181	2.6386	2.3886	2.9643
H15	2.8294	3.3795	2.8105	2.1695	1.1056	2.1841	2.7811	3.8372	2.6559	4.0579	4.2011	3.8046	2.6279	3.0698		1.7763	2.5131	3.0893	3.1772	2.6424
H16	3.5165	3.9827	3.5000	2.1843	1.1031	2.1958	2.7995	4.3580	3.8370	4.2160	5.0247	4.3239	3.8153	2.4929	1.7763		2.5346	2.5072	2.6846	3.1708
H17	2.1922	3.5131	3.9913	3.5271	2.1904	1.1014	4.7320	2.5345	2.5021	3.8341	4.3548	5.0302	4.2214	3.8181	2.5131	2.5346		1.7712	4.9899	4.9518
H18	2.1770	2.8282	3.3938	2.8461	2.1777	1.1043	4.2261	2.4987	3.0833	2.6547	3.8332	4.2130	4.0686	2.6386	3.0893	2.5072	1.7712		4.4623	4.7778
H19	5.0301	4.6485	3.3853	2.1069	2.8489	4.2745	1.0190	6.0407	5.2936	4.8383	5.5315	3.5834	3.6826	2.3886	3.1772	2.6846	4.9899	4.4623		1.6782
H20	4.5869	4.1719	2.7227	2.0987	2.8305	4.2477	1.0199	5.6804	4.5398	4.7106	4.8411	3.0019	2.5258	2.9643	2.6424	3.1708	4.9518	4.7778	1.6782

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.583	C1	C2	H10	109.032
C1	C2	H11	110.292	C1	C6	C5	111.064
C1	C6	H17	110.426	C1	C6	H18	109.080
C2	C1	C6	111.009	C2	C1	H8	110.239
C2	C1	H9	109.153	C2	C3	C4	111.868
C2	C3	H12	111.157	C2	C3	H13	109.281
C3	C2	H10	108.987	C3	C2	H11	110.014
C3	C4	C5	110.491	C3	C4	N7	109.364
C3	C4	H14	107.897	C4	C3	H12	108.733
C4	C3	H13	108.480	C4	C5	C6	112.027
C4	C5	H15	108.123	C4	C5	H16	109.401
C4	N7	H19	113.411	C4	N7	H20	112.643
C5	C4	N7	114.388	C5	C4	H14	108.005
C5	C6	H17	110.238	C5	C6	H18	109.089
C6	C1	H8	110.257	C6	C1	H9	109.109
C6	C5	H15	109.504	C6	C5	H16	110.562
N7	C4	H14	106.420	H8	C1	H9	106.974
H10	C2	H11	106.801	H12	C3	H13	107.174
H15	C5	H16	107.070	H17	C6	H18	106.834
H19	N7	H20	110.790

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)