CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-289.698713
Energy at 298.15K	-289.715323
HF Energy	-289.108619
Nuclear repulsion energy	328.270351

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3744	3511	0.41
2	A	3630	3404	0.11
3	A	3172	2974	46.10
4	A	3154	2958	92.53
5	A	3146	2950	49.72
6	A	3145	2950	50.47
7	A	3135	2940	67.83
8	A	3101	2908	70.75
9	A	3096	2904	21.01
10	A	3096	2903	2.37
11	A	3094	2901	14.11
12	A	3083	2892	25.01
13	A	3080	2888	12.96
14	A	1786	1674	37.34
15	A	1611	1510	1.78
16	A	1604	1504	13.17
17	A	1596	1496	3.55
18	A	1594	1495	1.37
19	A	1591	1492	1.21
20	A	1502	1409	4.16
21	A	1469	1377	1.39
22	A	1467	1376	1.37
23	A	1460	1369	1.80
24	A	1452	1362	0.55
25	A	1448	1358	1.76
26	A	1429	1340	0.83
27	A	1377	1291	1.77
28	A	1360	1275	2.15
29	A	1350	1266	1.04
30	A	1300	1219	2.03
31	A	1273	1194	2.53
32	A	1193	1118	12.24
33	A	1167	1095	5.79
34	A	1160	1088	0.07
35	A	1135	1065	1.08
36	A	1101	1032	6.25
37	A	1096	1028	0.85
38	A	1042	977	1.78
39	A	986	925	0.70
40	A	944	885	14.79
41	A	932	874	2.10
42	A	885	830	0.84
43	A	842	789	4.77
44	A	820	769	7.45
45	A	745	699	275.51
46	A	580	544	0.99
47	A	479	449	1.77
48	A	473	443	3.56
49	A	427	400	0.17
50	A	358	335	15.15
51	A	339	318	1.12
52	A	256	241	39.00
53	A	227	213	14.48
54	A	163	152	0.28

Unscaled Zero Point Vibrational Energy (zpe) 42843.8 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 40178.9 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 CISD/6-31G

A	B	C
0.14060	0.07250	0.05267

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

Geometric Data calculated at CISD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.895	0.005	0.290
C2	1.183	-1.265	-0.220
C3	-0.311	-1.272	0.160
C4	-1.036	-0.004	-0.329
C5	-0.314	1.265	0.183
C6	1.179	1.279	-0.205
N7	-2.456	-0.079	0.043
H8	2.940	0.009	-0.034
H9	1.902	-0.001	1.387
H10	1.276	-1.314	-1.313
H11	1.674	-2.159	0.177
H12	-0.818	-2.147	-0.254
H13	-0.408	-1.331	1.253
H14	-0.998	0.003	-1.425
H15	-0.409	1.298	1.278
H16	-0.820	2.155	-0.208
H17	1.666	2.171	0.201
H18	1.267	1.340	-1.297
H19	-3.036	0.631	-0.379
H20	-2.616	-0.147	1.037

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		1.5427	2.5522	2.9950	2.5449	1.5424	4.3583	1.0949	1.0975	2.1660	2.1787	3.5050	2.8314	3.3631	2.8205	3.4986	2.1799	2.1665	5.0150	4.5742
C2	1.5427		1.5423	2.5545	2.9673	2.5437	3.8367	2.1783	2.1676	1.0975	1.0947	2.1871	2.1700	2.7962	3.3688	3.9637	3.4954	2.8198	4.6284	4.1549
C3	2.5522	1.5423		1.5394	2.5365	2.9761	2.4569	3.5003	2.8319	2.1657	2.1749	1.0927	1.0992	2.1467	2.8038	3.4837	3.9705	3.3813	3.3665	2.7101
C4	2.9950	2.5545	1.5394		1.5470	2.5622	1.4696	3.9872	3.4020	2.8333	3.4990	2.1554	2.1579	1.0970	2.1605	2.1733	3.5088	2.8366	2.0993	2.0932
C5	2.5449	2.9673	2.5365	1.5470		1.5426	2.5318	3.4953	2.8216	3.3788	3.9595	3.4765	2.8091	2.1559	1.0987	1.0962	2.1778	2.1674	2.8507	2.8314
C6	1.5424	2.5437	2.9761	2.5622	1.5426		3.8874	2.1784	2.1667	2.8211	3.4944	3.9654	3.3844	2.8030	2.1724	2.1827	1.0947	1.0977	4.2678	4.2391
N7	4.3583	3.8367	2.4569	1.4696	2.5318	3.8874		5.3975	4.5610	4.1580	4.6265	2.6555	2.6883	2.0699	2.7581	2.7794	4.6983	4.2029	1.0085	1.0096
H8	1.0949	2.1783	3.5003	3.9872	3.4953	2.1784	5.3975		1.7605	2.4811	2.5198	4.3383	3.8297	4.1772	3.8215	4.3335	2.5209	2.4834	6.0187	5.6605
H9	1.0975	2.1676	2.8319	3.4020	2.8216	2.1667	4.5610	1.7605		3.0670	2.4852	3.8334	2.6690	4.0399	2.6534	3.8212	2.4864	3.0671	5.2820	4.5333
H10	2.1660	1.0975	2.1657	2.8333	3.3788	2.8211	4.1580	2.4811	3.0670		1.7585	2.4898	3.0694	2.6303	4.0462	4.2010	3.8195	2.6537	4.8216	4.6934
H11	2.1787	1.0947	2.1749	3.4990	3.9595	3.4944	4.6265	2.5198	2.4852	1.7585		2.5287	2.4862	3.7925	4.1839	4.9983	4.3306	3.8186	5.5026	4.8159
H12	3.5050	2.1871	1.0927	2.1554	3.4765	3.9654	2.6555	4.3383	3.8334	2.4898	2.5287		1.7621	2.4551	3.7922	4.3025	5.0024	4.1944	3.5574	2.9835
H13	2.8314	2.1700	1.0992	2.1579	2.8091	3.3844	2.6883	3.8297	2.6690	3.0694	2.4862	1.7621		3.0497	2.6290	3.8021	4.2043	4.0551	3.6629	2.5143
H14	3.3631	2.7962	2.1467	1.0970	2.1559	2.8030	2.0699	4.1772	4.0399	2.6303	3.7925	2.4551	3.0497		3.0542	2.4791	3.8004	2.6335	2.3752	2.9495
H15	2.8205	3.3688	2.8038	2.1605	1.0987	2.1724	2.7581	3.8215	2.6534	4.0462	4.1839	3.7922	2.6290	3.0542		1.7633	2.4959	3.0726	3.1761	2.6480
H16	3.4986	3.9637	3.4837	2.1733	1.0962	2.1827	2.7794	4.3335	3.8212	4.2010	4.9983	4.3025	3.8021	2.4791	1.7633		2.5196	2.4917	2.6948	3.1732
H17	2.1799	3.4954	3.9705	3.5088	2.1778	1.0947	4.6983	2.5209	2.4864	3.8195	4.3306	5.0024	4.2043	3.8004	2.4959	2.5196		1.7589	4.9817	4.9400
H18	2.1665	2.8198	3.3813	2.8366	2.1674	1.0977	4.2029	2.4834	3.0671	2.6537	3.8186	4.1944	4.0551	2.6335	3.0726	2.4917	1.7589		4.4567	4.7677
H19	5.0150	4.6284	3.3665	2.0993	2.8507	4.2678	1.0085	6.0187	5.2820	4.8216	5.5026	3.5574	3.6629	2.3752	3.1761	2.6948	4.9817	4.4567		1.6689
H20	4.5742	4.1549	2.7101	2.0932	2.8314	4.2391	1.0096	5.6605	4.5333	4.6934	4.8159	2.9835	2.5143	2.9495	2.6480	3.1732	4.9400	4.7677	1.6689

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.648	C1	C2	H10	109.086
C1	C2	H11	110.243	C1	C6	C5	111.167
C1	C6	H17	110.355	C1	C6	H18	109.134
C2	C1	C6	111.084	C2	C1	H8	110.204
C2	C1	H9	109.215	C2	C3	C4	111.977
C2	C3	H12	111.046	C2	C3	H13	109.321
C3	C2	H10	109.083	C3	C2	H11	109.971
C3	C4	C5	110.536	C3	C4	N7	109.449
C3	C4	H14	107.845	C4	C3	H12	108.758
C4	C3	H13	108.580	C4	C5	C6	112.056
C4	C5	H15	108.300	C4	C5	H16	109.433
C4	N7	H19	114.520	C4	N7	H20	113.902
C5	C4	N7	114.108	C5	C4	H14	108.041
C5	C6	H17	110.178	C5	C6	H18	109.191
C6	C1	H8	110.227	C6	C1	H9	109.165
C6	C5	H15	109.522	C6	C5	H16	110.472
N7	C4	H14	106.600	H8	C1	H9	106.841
H10	C2	H11	106.671	H12	C3	H13	107.005
H15	C5	H16	106.900	H17	C6	H18	106.700
H19	N7	H20	111.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: CISD/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: CISD/6-31G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)