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	-290.178895
Energy at 298.15K	-290.195473
HF Energy	-289.228468
Nuclear repulsion energy	330.552931

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	3584	3379	0.14
2	A	3481	3283	0.67
3	A	3154	2975	37.56
4	A	3146	2967	49.92
5	A	3140	2961	27.72
6	A	3137	2958	37.09
7	A	3124	2946	45.44
8	A	3087	2911	42.62
9	A	3085	2909	16.45
10	A	3084	2908	20.08
11	A	3080	2904	28.21
12	A	3067	2892	7.38
13	A	3065	2890	18.38
14	A	1716	1618	31.23
15	A	1568	1478	1.53
16	A	1555	1466	13.84
17	A	1549	1461	4.11
18	A	1547	1459	0.85
19	A	1540	1452	0.26
20	A	1467	1383	3.86
21	A	1428	1346	3.18
22	A	1427	1346	1.34
23	A	1422	1341	3.45
24	A	1408	1328	0.30
25	A	1401	1321	2.40
26	A	1370	1292	0.79
27	A	1339	1263	1.69
28	A	1324	1248	3.30
29	A	1320	1245	1.02
30	A	1263	1191	4.78
31	A	1240	1169	2.83
32	A	1171	1105	4.31
33	A	1163	1097	7.39
34	A	1130	1065	1.63
35	A	1103	1040	0.19
36	A	1085	1023	5.99
37	A	1074	1013	0.41
38	A	1017	959	3.42
39	A	976	921	72.15
40	A	948	894	71.13
41	A	922	870	14.50
42	A	908	856	30.58
43	A	882	831	3.03
44	A	817	770	0.11
45	A	814	768	3.06
46	A	566	534	1.29
47	A	474	447	1.40
48	A	458	432	2.22
49	A	414	390	0.12
50	A	352	332	16.39
51	A	345	325	2.74
52	A	282	266	39.74
53	A	235	222	4.98
54	A	166	157	0.43

Unscaled Zero Point Vibrational Energy (zpe) 42209.0 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 39803.1 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
0.14265	0.07377	0.05363

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	1.872	0.011	0.291
C2	1.174	-1.248	-0.220
C3	-0.305	-1.259	0.164
C4	-1.025	-0.011	-0.332
C5	-0.317	1.247	0.181
C6	1.161	1.267	-0.207
N7	-2.442	-0.103	0.030
H8	2.922	0.018	-0.024
H9	1.870	0.005	1.390
H10	1.263	-1.292	-1.314
H11	1.669	-2.144	0.172
H12	-0.812	-2.144	-0.235
H13	-0.397	-1.303	1.260
H14	-0.980	-0.006	-1.431
H15	-0.410	1.272	1.277
H16	-0.829	2.139	-0.203
H17	1.645	2.166	0.193
H18	1.247	1.322	-1.301
H19	-2.929	0.728	-0.307
H20	-2.518	-0.074	1.049

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		1.5277	2.5234	2.9633	2.5165	1.5273	4.3233	1.0965	1.0986	2.1551	2.1677	3.4818	2.7953	3.3316	2.7875	3.4742	2.1691	2.1554	4.8908	4.4551
C2	1.5277		1.5282	2.5258	2.9343	2.5155	3.8012	2.1672	2.1561	1.0985	1.0964	2.1786	2.1592	2.7656	3.3319	3.9355	3.4711	2.7894	4.5549	4.0761
C3	2.5234	1.5282		1.5241	2.5057	2.9442	2.4331	3.4756	2.7987	2.1553	2.1640	1.0952	1.1006	2.1378	2.7665	3.4580	3.9413	3.3493	3.3248	2.6610
C4	2.9633	2.5258	1.5241		1.5313	2.5351	1.4657	3.9590	3.3685	2.8001	3.4737	2.1461	2.1446	1.0999	2.1477	2.1628	3.4846	2.8065	2.0424	2.0343
C5	2.5165	2.9343	2.5057	1.5313		1.5287	2.5217	3.4707	2.7903	3.3433	3.9301	3.4516	2.7696	2.1466	1.1003	1.0982	2.1674	2.1565	2.7067	2.7087
C6	1.5273	2.5155	2.9442	2.5351	1.5287		3.8622	2.1669	2.1553	2.7899	3.4698	3.9406	3.3447	2.7752	2.1617	2.1727	1.0964	1.0986	4.1264	4.1119
N7	4.3233	3.8012	2.4331	1.4657	2.5217	3.8622		5.3657	4.5226	4.1168	4.5924	2.6252	2.6705	2.0699	2.7519	2.7725	4.6778	4.1730	1.0209	1.0214
H8	1.0965	2.1672	3.4756	3.9590	3.4707	2.1669	5.3657		1.7627	2.4759	2.5063	4.3197	3.7963	4.1477	3.7908	4.3130	2.5081	2.4771	5.9005	5.5450
H9	1.0986	2.1561	2.7987	3.3685	2.7903	2.1553	4.5226	1.7627		3.0598	2.4788	3.8018	2.6211	4.0100	2.6106	3.7913	2.4798	3.0598	5.1410	4.4015
H10	2.1551	1.0985	2.1553	2.8001	3.3433	2.7899	4.1168	2.4759	3.0598		1.7608	2.4892	3.0631	2.5879	4.0107	4.1695	3.7910	2.6139	4.7610	4.6214
H11	2.1677	1.0964	2.1640	3.4737	3.9301	3.4698	4.5924	2.5063	2.4788	1.7608		2.5147	2.4825	3.7631	4.1490	4.9731	4.3100	3.7899	5.4429	4.7523
H12	3.4818	2.1786	1.0952	2.1461	3.4516	3.9406	2.6252	4.3197	3.8018	2.4892	2.5147		1.7647	2.4555	3.7569	4.2835	4.9794	4.1700	3.5686	2.9733
H13	2.7953	2.1592	1.1006	2.1446	2.7696	3.3447	2.6705	3.7963	2.6211	3.0631	2.4825	1.7647		3.0436	2.5747	3.7651	4.1646	4.0192	3.6040	2.4596
H14	3.3316	2.7656	2.1378	1.0999	2.1466	2.7752	2.0699	4.1477	4.0100	2.5879	3.7631	2.4555	3.0436		3.0484	2.4769	3.7743	2.5960	2.3669	2.9187
H15	2.7875	3.3319	2.7665	2.1477	1.1003	2.1617	2.7519	3.7908	2.6106	4.0107	4.1490	3.7569	2.5747	3.0484		1.7661	2.4902	3.0655	3.0245	2.5107
H16	3.4742	3.9355	3.4580	2.1628	1.0982	2.1727	2.7725	4.3130	3.7913	4.1695	4.9731	4.2835	3.7651	2.4769	1.7661		2.5059	2.4868	2.5322	3.0523
H17	2.1691	3.4711	3.9413	3.4846	2.1674	1.0964	4.6778	2.5081	2.4798	3.7910	4.3100	4.9794	4.1646	3.7743	2.4902	2.5059		1.7614	4.8208	4.8040
H18	2.1554	2.7894	3.3493	2.8065	2.1565	1.0986	4.1730	2.4771	3.0598	2.6139	3.7899	4.1700	4.0192	2.5960	3.0655	2.4868	1.7614		4.3335	4.6521
H19	4.8908	4.5549	3.3248	2.0424	2.7067	4.1264	1.0209	5.9005	5.1410	4.7610	5.4429	3.5686	3.6040	2.3669	3.0245	2.5322	4.8208	4.3335		1.6279
H20	4.4551	4.0761	2.6610	2.0343	2.7087	4.1119	1.0214	5.5450	4.4015	4.6214	4.7523	2.9733	2.4596	2.9187	2.5107	3.0523	4.8040	4.6521	1.6279

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.333	C1	C2	H10	109.204
C1	C2	H11	110.316	C1	C6	C5	110.863
C1	C6	H17	110.451	C1	C6	H18	109.246
C2	C1	C6	110.857	C2	C1	H8	110.272
C2	C1	H9	109.274	C2	C3	C4	111.686
C2	C3	H12	111.218	C2	C3	H13	109.373
C3	C2	H10	109.186	C3	C2	H11	109.989
C3	C4	C5	110.184	C3	C4	N7	108.917
C3	C4	H14	108.024	C4	C3	H12	108.936
C4	C3	H13	108.511	C4	C5	C6	111.878
C4	C5	H15	108.283	C4	C5	H16	109.573
C4	N7	H19	109.131	C4	N7	H20	108.439
C5	C4	N7	114.562	C5	C4	H14	108.220
C5	C6	H17	110.214	C5	C6	H18	109.239
C6	C1	H8	110.269	C6	C1	H9	109.237
C6	C5	H15	109.539	C6	C5	H16	110.525
N7	C4	H14	106.692	H8	C1	H9	106.836
H10	C2	H11	106.692	H12	C3	H13	106.969
H15	C5	H16	106.892	H17	C6	H18	106.727
H19	N7	H20	105.710

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)