CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-290.239154
Energy at 298.15K	-290.255735
HF Energy	-289.228595
Nuclear repulsion energy	329.985460

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3587	3367	0.52
2	A	3499	3285	1.08
3	A	3150	2957	34.19
4	A	3139	2946	59.81
5	A	3133	2940	33.41
6	A	3132	2939	46.10
7	A	3117	2926	53.20
8	A	3084	2895	55.64
9	A	3081	2892	11.58
10	A	3080	2891	16.82
11	A	3077	2888	25.83
12	A	3063	2875	10.49
13	A	3063	2875	11.65
14	A	1730	1624	32.39
15	A	1571	1475	1.64
16	A	1558	1462	13.47
17	A	1553	1458	4.45
18	A	1550	1455	0.92
19	A	1544	1450	0.20
20	A	1480	1389	4.46
21	A	1440	1351	5.12
22	A	1437	1348	0.97
23	A	1432	1344	1.85
24	A	1416	1329	0.41
25	A	1408	1321	2.54
26	A	1377	1293	0.94
27	A	1343	1261	1.59
28	A	1326	1245	3.09
29	A	1324	1242	0.91
30	A	1268	1191	5.39
31	A	1245	1168	2.91
32	A	1179	1106	5.56
33	A	1169	1097	8.66
34	A	1130	1061	1.16
35	A	1107	1039	0.24
36	A	1087	1021	6.85
37	A	1074	1008	0.64
38	A	1019	957	2.51
39	A	982	922	97.12
40	A	952	894	51.80
41	A	923	866	14.00
42	A	910	854	20.25
43	A	881	827	2.64
44	A	817	767	0.12
45	A	814	764	2.70
46	A	567	532	1.26
47	A	473	444	1.44
48	A	461	433	2.03
49	A	416	391	0.12
50	A	353	331	16.40
51	A	342	321	1.53
52	A	279	262	40.94
53	A	233	219	4.85
54	A	165	155	0.43

Unscaled Zero Point Vibrational Energy (zpe) 42269.8 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 39674.4 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 MP3/6-31G*

A	B	C
0.14198	0.07353	0.05340

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.878	0.014	0.291
C2	1.182	-1.252	-0.218
C3	-0.303	-1.267	0.160
C4	-1.029	-0.013	-0.331
C5	-0.323	1.251	0.177
C6	1.162	1.274	-0.205
N7	-2.449	-0.105	0.033
H8	2.928	0.024	-0.025
H9	1.879	0.009	1.390
H10	1.275	-1.299	-1.312
H11	1.679	-2.146	0.177
H12	-0.807	-2.151	-0.243
H13	-0.399	-1.318	1.256
H14	-0.988	-0.009	-1.430
H15	-0.419	1.284	1.273
H16	-0.834	2.142	-0.211
H17	1.644	2.173	0.196
H18	1.251	1.332	-1.299
H19	-2.938	0.723	-0.305
H20	-2.526	-0.075	1.050

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		1.5324	2.5331	2.9737	2.5274	1.5321	4.3363	1.0965	1.0991	2.1583	2.1723	3.4907	2.8092	3.3434	2.8024	3.4841	2.1736	2.1586	4.9042	4.4704
C2	1.5324		1.5323	2.5372	2.9476	2.5264	3.8156	2.1720	2.1594	1.0990	1.0964	2.1825	2.1621	2.7790	3.3491	3.9480	3.4811	2.8023	4.5694	4.0918
C3	2.5331	1.5323		1.5297	2.5182	2.9553	2.4429	3.4848	2.8110	2.1584	2.1688	1.0950	1.1010	2.1402	2.7850	3.4698	3.9525	3.3611	3.3340	2.6746
C4	2.9737	2.5372	1.5297		1.5354	2.5442	1.4682	3.9697	3.3795	2.8153	3.4848	2.1512	2.1490	1.1001	2.1517	2.1675	3.4933	2.8188	2.0456	2.0379
C5	2.5274	2.9476	2.5182	1.5354		1.5329	2.5260	3.4807	2.8035	3.3581	3.9433	3.4625	2.7875	2.1486	1.1007	1.0982	2.1716	2.1595	2.7111	2.7161
C6	1.5321	2.5264	2.9553	2.5442	1.5329		3.8720	2.1716	2.1586	2.8033	3.4800	3.9506	3.3598	2.7867	2.1644	2.1765	1.0964	1.0991	4.1372	4.1227
N7	4.3363	3.8156	2.4429	1.4682	2.5260	3.8720		5.3788	4.5365	4.1353	4.6070	2.6377	2.6769	2.0704	2.7544	2.7777	4.6865	4.1865	1.0196	1.0204
H8	1.0965	2.1720	3.4848	3.9697	3.4807	2.1716	5.3788		1.7618	2.4783	2.5122	4.3282	3.8096	4.1608	3.8046	4.3217	2.5132	2.4795	5.9141	5.5604
H9	1.0991	2.1594	2.8110	3.3795	2.8035	2.1586	4.5365	1.7618		3.0623	2.4812	3.8144	2.6397	4.0215	2.6299	3.8044	2.4824	3.0622	5.1556	4.4188
H10	2.1583	1.0990	2.1584	2.8153	3.3581	2.8033	4.1353	2.4783	3.0623		1.7599	2.4903	3.0652	2.6075	4.0280	4.1839	3.8036	2.6313	4.7802	4.6398
H11	2.1723	1.0964	2.1688	3.4848	3.9433	3.4800	4.6070	2.5122	2.4812	1.7599		2.5215	2.4836	3.7767	4.1672	4.9856	4.3192	3.8025	5.4571	4.7683
H12	3.4907	2.1825	1.0950	2.1512	3.4625	3.9506	2.6377	4.3282	3.8144	2.4903	2.5215		1.7631	2.4557	3.7748	4.2934	4.9897	4.1809	3.5783	2.9899
H13	2.8092	2.1621	1.1010	2.1490	2.7875	3.3598	2.6769	3.8096	2.6397	3.0652	2.4836	1.7631		3.0457	2.6017	3.7832	4.1811	4.0339	3.6119	2.4721
H14	3.3434	2.7790	2.1402	1.1001	2.1486	2.7867	2.0704	4.1608	4.0215	2.6075	3.7767	2.4557	3.0457		3.0506	2.4775	3.7856	2.6126	2.3676	2.9199
H15	2.8024	3.3491	2.7850	2.1517	1.1007	2.1644	2.7544	3.8046	2.6299	4.0280	4.1672	3.7748	2.6017	3.0506		1.7645	2.4910	3.0675	3.0249	2.5174
H16	3.4841	3.9480	3.4698	2.1675	1.0982	2.1765	2.7777	4.3217	3.8044	4.1839	4.9856	4.2934	3.7832	2.4775	1.7645		2.5114	2.4878	2.5390	3.0609
H17	2.1736	3.4811	3.9525	3.4933	2.1716	1.0964	4.6865	2.5132	2.4824	3.8036	4.3192	4.9897	4.1811	3.7856	2.4910	2.5114		1.7604	4.8313	4.8136
H18	2.1586	2.8023	3.3611	2.8188	2.1595	1.0991	4.1865	2.4795	3.0622	2.6313	3.8025	4.1809	4.0339	2.6126	3.0675	2.4878	1.7604		4.3477	4.6654
H19	4.9042	4.5694	3.3340	2.0456	2.7111	4.1372	1.0196	5.9141	5.1556	4.7802	5.4571	3.5783	3.6119	2.3676	3.0249	2.5390	4.8313	4.3477		1.6258
H20	4.4704	4.0918	2.6746	2.0379	2.7161	4.1227	1.0204	5.5604	4.4188	4.6398	4.7683	2.9899	2.4721	2.9199	2.5174	3.0609	4.8136	4.6654	1.6258

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.489	C1	C2	H10	109.105
C1	C2	H11	110.352	C1	C6	C5	111.096
C1	C6	H17	110.474	C1	C6	H18	109.139
C2	C1	C6	111.058	C2	C1	H8	110.323
C2	C1	H9	109.182	C2	C3	C4	111.911
C2	C3	H12	111.249	C2	C3	H13	109.284
C3	C2	H10	109.110	C3	C2	H11	110.077
C3	C4	C5	110.483	C3	C4	N7	109.137
C3	C4	H14	107.830	C4	C3	H12	108.965
C4	C3	H13	108.454	C4	C5	C6	112.024
C4	C5	H15	108.288	C4	C5	H16	109.655
C4	N7	H19	109.294	C4	N7	H20	108.611
C5	C4	N7	114.472	C5	C4	H14	108.084
C5	C6	H17	110.258	C5	C6	H18	109.149
C6	C1	H8	110.304	C6	C1	H9	109.139
C6	C5	H15	109.443	C6	C5	H16	110.539
N7	C4	H14	106.562	H8	C1	H9	106.723
H10	C2	H11	106.571	H12	C3	H13	106.808
H15	C5	H16	106.724	H17	C6	H18	106.606
H19	N7	H20	105.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)