CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-290.338079
Energy at 298.15K	-290.354594
HF Energy	-289.258313
Nuclear repulsion energy	331.155788

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3658	3436	1.16
2	A	3548	3333	0.75
3	A	3173	2980	44.26
4	A	3166	2974	51.49
5	A	3160	2968	30.65
6	A	3157	2965	43.52
7	A	3146	2955	49.90
8	A	3101	2912	55.82
9	A	3098	2910	23.65
10	A	3098	2909	28.35
11	A	3095	2907	28.52
12	A	3081	2894	20.79
13	A	3081	2893	10.18
14	A	1688	1585	40.31
15	A	1544	1450	1.52
16	A	1532	1439	13.08
17	A	1527	1434	4.68
18	A	1525	1432	1.45
19	A	1518	1426	0.37
20	A	1450	1361	5.03
21	A	1416	1330	2.12
22	A	1414	1328	2.06
23	A	1408	1323	3.78
24	A	1398	1313	0.11
25	A	1388	1304	2.07
26	A	1361	1278	0.54
27	A	1324	1243	0.89
28	A	1311	1231	2.25
29	A	1309	1230	1.31
30	A	1251	1175	3.37
31	A	1224	1150	0.96
32	A	1159	1089	12.33
33	A	1155	1085	3.88
34	A	1121	1053	1.42
35	A	1093	1027	0.41
36	A	1076	1011	4.48
37	A	1068	1003	0.07
38	A	1010	948	1.44
39	A	961	902	11.29
40	A	928	872	35.28
41	A	913	857	8.27
42	A	879	825	104.25
43	A	877	823	15.74
44	A	811	762	0.36
45	A	808	759	5.79
46	A	562	528	0.85
47	A	469	441	1.70
48	A	456	428	2.56
49	A	412	387	0.16
50	A	347	326	12.24
51	A	342	321	2.00
52	A	256	240	33.74
53	A	229	215	12.43
54	A	164	154	0.49

Unscaled Zero Point Vibrational Energy (zpe) 42121.8 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 39560.8 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/6-31+G**

A	B	C
0.14321	0.07396	0.05378

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.872	0.009	0.292
C2	1.174	-1.249	-0.219
C3	-0.306	-1.258	0.159
C4	-1.024	-0.007	-0.331
C5	-0.315	1.249	0.181
C6	1.163	1.265	-0.207
N7	-2.441	-0.097	0.030
H8	2.918	0.015	-0.019
H9	1.866	0.004	1.387
H10	1.265	-1.293	-1.309
H11	1.665	-2.143	0.172
H12	-0.810	-2.137	-0.244
H13	-0.400	-1.306	1.251
H14	-0.984	0.001	-1.426
H15	-0.407	1.274	1.273
H16	-0.823	2.138	-0.201
H17	1.647	2.160	0.189
H18	1.248	1.318	-1.297
H19	-2.944	0.723	-0.291
H20	-2.538	-0.126	1.041

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		1.5267	2.5227	2.9624	2.5159	1.5265	4.3218	1.0919	1.0945	2.1504	2.1646	3.4761	2.7947	3.3333	2.7852	3.4697	2.1658	2.1512	4.9037	4.4746
C2	1.5267		1.5273	2.5276	2.9352	2.5148	3.8021	2.1636	2.1513	1.0944	1.0917	2.1735	2.1545	2.7711	3.3309	3.9322	3.4665	2.7855	4.5670	4.0774
C3	2.5227	1.5273		1.5240	2.5067	2.9427	2.4337	3.4709	2.7957	2.1505	2.1600	1.0908	1.0966	2.1354	2.7684	3.4539	3.9370	3.3425	3.3305	2.6533
C4	2.9624	2.5276	1.5240		1.5304	2.5335	1.4647	3.9552	3.3622	2.8021	3.4708	2.1432	2.1401	1.0960	2.1438	2.1580	3.4790	2.8023	2.0547	2.0463
C5	2.5159	2.9352	2.5067	1.5304		1.5279	2.5208	3.4663	2.7850	3.3429	3.9266	3.4483	2.7708	2.1425	1.0961	1.0934	2.1632	2.1523	2.7230	2.7515
C6	1.5265	2.5148	2.9427	2.5335	1.5279		3.8601	2.1636	2.1502	2.7873	3.4655	3.9335	3.3438	2.7746	2.1577	2.1695	1.0918	1.0946	4.1439	4.1459
N7	4.3218	3.8021	2.4337	1.4647	2.5208	3.8601		5.3607	4.5165	4.1180	4.5892	2.6265	2.6674	2.0621	2.7499	2.7686	4.6724	4.1682	1.0152	1.0159
H8	1.0919	2.1636	3.4709	3.9552	3.4663	2.1636	5.3607		1.7557	2.4712	2.5024	4.3106	3.7908	4.1490	3.7835	4.3059	2.5028	2.4742	5.9118	5.5598
H9	1.0945	2.1513	2.7957	3.3622	2.7850	2.1502	4.5165	1.7557		3.0509	2.4747	3.7953	2.6214	4.0047	2.6064	3.7821	2.4759	3.0510	5.1452	4.4191
H10	2.1504	1.0944	2.1505	2.8021	3.3429	2.7873	4.1180	2.4712	3.0509		1.7535	2.4805	3.0537	2.5978	4.0067	4.1664	3.7835	2.6111	4.7772	4.6200
H11	2.1646	1.0917	2.1600	3.4708	3.9266	3.4655	4.5892	2.5024	2.4747	1.7535		2.5092	2.4754	3.7641	4.1449	4.9651	4.3031	3.7826	5.4474	4.7414
H12	3.4761	2.1735	1.0908	2.1432	3.4483	3.9335	2.6265	4.3106	3.7953	2.4805	2.5092		1.7585	2.4497	3.7555	4.2755	4.9693	4.1575	3.5699	2.9465
H13	2.7947	2.1545	1.0966	2.1401	2.7708	3.3438	2.6674	3.7908	2.6214	3.0537	2.4754	1.7585		3.0358	2.5805	3.7612	4.1635	4.0118	3.6014	2.4504
H14	3.3333	2.7711	2.1354	1.0960	2.1425	2.7746	2.0621	4.1490	4.0047	2.5978	3.7641	2.4497	3.0358		3.0402	2.4688	3.7681	2.5956	2.3773	2.9184
H15	2.7852	3.3309	2.7684	2.1438	1.0961	2.1577	2.7499	3.7835	2.6064	4.0067	4.1449	3.7555	2.5805	3.0402		1.7583	2.4857	3.0573	3.0314	2.5602
H16	3.4697	3.9322	3.4539	2.1580	1.0934	2.1695	2.7686	4.3059	3.7821	4.1664	4.9651	4.2755	3.7612	2.4688	1.7583		2.5009	2.4828	2.5510	3.0996
H17	2.1658	3.4665	3.9370	3.4790	2.1632	1.0918	4.6724	2.5028	2.4759	3.7835	4.3031	4.9693	4.1635	3.7681	2.4857	2.5009		1.7541	4.8348	4.8440
H18	2.1512	2.7855	3.3425	2.8023	2.1523	1.0946	4.1682	2.4742	3.0510	2.6111	3.7826	4.1575	4.0118	2.5956	3.0573	2.4828	1.7541		4.3523	4.6781
H19	4.9037	4.5670	3.3305	2.0547	2.7230	4.1439	1.0152	5.9118	5.1452	4.7772	5.4474	3.5699	3.6014	2.3773	3.0314	2.5510	4.8348	4.3523		1.6320
H20	4.4746	4.0774	2.6533	2.0463	2.7515	4.1459	1.0159	5.5598	4.4191	4.6200	4.7414	2.9465	2.4504	2.9184	2.5602	3.0996	4.8440	4.6781	1.6320

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.383	C1	C2	H10	109.143
C1	C2	H11	110.414	C1	C6	C5	110.910
C1	C6	H17	110.516	C1	C6	H18	109.204
C2	C1	C6	110.902	C2	C1	H8	110.329
C2	C1	H9	109.206	C2	C3	C4	111.863
C2	C3	H12	111.140	C2	C3	H13	109.289
C3	C2	H10	109.103	C3	C2	H11	110.009
C3	C4	C5	110.309	C3	C4	N7	109.024
C3	C4	H14	108.069	C4	C3	H12	108.973
C4	C3	H13	108.399	C4	C5	C6	111.867
C4	C5	H15	108.286	C4	C5	H16	109.538
C4	N7	H19	110.587	C4	N7	H20	109.839
C5	C4	N7	114.610	C5	C4	H14	108.183
C5	C6	H17	110.211	C5	C6	H18	109.197
C6	C1	H8	110.337	C6	C1	H9	109.133
C6	C5	H15	109.533	C6	C5	H16	110.614
N7	C4	H14	106.388	H8	C1	H9	106.834
H10	C2	H11	106.661	H12	C3	H13	107.021
H15	C5	H16	106.849	H17	C6	H18	106.698
H19	N7	H20	106.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)