CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-290.358762
Energy at 298.15K	-290.375343
HF Energy	-289.253246
Nuclear repulsion energy	330.378992

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 CCD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3642	3415	0.75
2	A	3550	3329	1.52
3	A	3171	2973	43.27
4	A	3161	2963	62.51
5	A	3154	2957	33.65
6	A	3153	2956	47.40
7	A	3140	2944	53.84
8	A	3102	2909	54.38
9	A	3099	2906	16.76
10	A	3099	2906	18.30
11	A	3095	2901	33.86
12	A	3083	2891	11.09
13	A	3082	2890	12.34
14	A	1709	1602	27.16
15	A	1569	1471	1.10
16	A	1555	1458	9.01
17	A	1551	1454	2.26
18	A	1548	1452	0.51
19	A	1542	1446	0.04
20	A	1479	1387	4.06
21	A	1441	1351	4.07
22	A	1439	1349	0.99
23	A	1435	1345	2.30
24	A	1419	1331	1.21
25	A	1409	1322	4.38
26	A	1379	1293	1.24
27	A	1343	1259	1.46
28	A	1327	1244	3.18
29	A	1324	1242	0.68
30	A	1267	1188	5.33
31	A	1243	1165	2.48
32	A	1177	1104	6.29
33	A	1167	1094	7.52
34	A	1127	1057	0.93
35	A	1105	1036	0.21
36	A	1085	1017	5.53
37	A	1072	1005	0.45
38	A	1018	954	1.29
39	A	975	914	67.09
40	A	947	888	60.36
41	A	920	862	13.19
42	A	906	849	31.21
43	A	879	824	2.14
44	A	815	764	0.11
45	A	812	761	2.80
46	A	564	528	0.91
47	A	469	440	1.75
48	A	458	430	2.01
49	A	414	388	0.12
50	A	352	330	15.95
51	A	339	318	1.40
52	A	276	259	37.06
53	A	231	217	4.21
54	A	163	153	0.41

Unscaled Zero Point Vibrational Energy (zpe) 42389.3 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 39744.2 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 CCD/6-31G**

A	B	C
0.14229	0.07363	0.05347

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

Geometric Data calculated at CCD/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.877	0.015	0.291
C2	1.182	-1.251	-0.218
C3	-0.302	-1.266	0.161
C4	-1.030	-0.014	-0.330
C5	-0.323	1.250	0.178
C6	1.160	1.273	-0.206
N7	-2.448	-0.105	0.033
H8	2.923	0.025	-0.024
H9	1.877	0.010	1.386
H10	1.274	-1.297	-1.308
H11	1.678	-2.141	0.176
H12	-0.802	-2.149	-0.242
H13	-0.397	-1.317	1.252
H14	-0.986	-0.009	-1.426
H15	-0.417	1.283	1.270
H16	-0.832	2.137	-0.210
H17	1.640	2.169	0.195
H18	1.249	1.330	-1.296
H19	-2.934	0.721	-0.304
H20	-2.526	-0.073	1.046

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		1.5314	2.5316	2.9727	2.5258	1.5312	4.3346	1.0924	1.0951	2.1544	2.1682	3.4846	2.8053	3.3389	2.7983	3.4782	2.1695	2.1547	4.8986	4.4681
C2	1.5314		1.5315	2.5364	2.9457	2.5247	3.8146	2.1680	2.1553	1.0950	1.0923	2.1773	2.1578	2.7757	3.3451	3.9418	3.4756	2.7984	4.5640	4.0901
C3	2.5316	1.5315		1.5293	2.5168	2.9536	2.4431	3.4795	2.8069	2.1544	2.1647	1.0910	1.0969	2.1372	2.7823	3.4646	3.9469	3.3570	3.3297	2.6742
C4	2.9727	2.5364	1.5293		1.5349	2.5433	1.4671	3.9649	3.3754	2.8122	3.4802	2.1487	2.1458	1.0966	2.1487	2.1636	3.4885	2.8158	2.0409	2.0337
C5	2.5258	2.9457	2.5168	1.5349		1.5320	2.5248	3.4754	2.7993	3.3535	3.9375	3.4581	2.7844	2.1441	1.0966	1.0940	2.1675	2.1554	2.7072	2.7125
C6	1.5312	2.5247	2.9536	2.5433	1.5320		3.8700	2.1676	2.1545	2.7994	3.4745	3.9449	3.3557	2.7823	2.1598	2.1718	1.0923	1.0951	4.1323	4.1189
N7	4.3346	3.8146	2.4431	1.4671	2.5248	3.8700		5.3732	4.5328	4.1318	4.6030	2.6385	2.6765	2.0677	2.7531	2.7746	4.6810	4.1822	1.0153	1.0162
H8	1.0924	2.1680	3.4795	3.9649	3.4754	2.1676	5.3732		1.7560	2.4734	2.5070	4.3186	3.8018	4.1535	3.7965	4.3126	2.5081	2.4748	5.9046	5.5539
H9	1.0951	2.1553	2.8069	3.3754	2.7993	2.1545	4.5328	1.7560		3.0543	2.4760	3.8060	2.6359	4.0131	2.6259	3.7962	2.4771	3.0542	5.1478	4.4163
H10	2.1544	1.0950	2.1544	2.8122	3.3535	2.7994	4.1318	2.4734	3.0543		1.7541	2.4838	3.0569	2.6044	4.0199	4.1758	3.7960	2.6279	4.7731	4.6341
H11	2.1682	1.0923	2.1647	3.4802	3.9375	3.4745	4.6030	2.5070	2.4760	1.7541		2.5147	2.4779	3.7698	4.1602	4.9754	4.3105	3.7950	5.4482	4.7647
H12	3.4846	2.1773	1.0910	2.1487	3.4581	3.9449	2.6385	4.3186	3.8060	2.4838	2.5147		1.7575	2.4527	3.7694	4.2862	4.9799	4.1735	3.5749	2.9898
H13	2.8053	2.1578	1.0969	2.1458	2.7844	3.3557	2.6765	3.8018	2.6359	3.0569	2.4779	1.7575		3.0388	2.6002	3.7766	4.1740	4.0260	3.6069	2.4746
H14	3.3389	2.7757	2.1372	1.0966	2.1441	2.7823	2.0677	4.1535	4.0131	2.6044	3.7698	2.4527	3.0388		3.0429	2.4713	3.7775	2.6086	2.3629	2.9129
H15	2.7983	3.3451	2.7823	2.1487	1.0966	2.1598	2.7531	3.7965	2.6259	4.0199	4.1602	3.7694	2.6002	3.0429		1.7586	2.4846	3.0590	3.0207	2.5167
H16	3.4782	3.9418	3.4646	2.1636	1.0940	2.1718	2.7746	4.3126	3.7962	4.1758	4.9754	4.2862	3.7766	2.4713	1.7586		2.5055	2.4817	2.5362	3.0547
H17	2.1695	3.4756	3.9469	3.4885	2.1675	1.0923	4.6810	2.5081	2.4771	3.7960	4.3105	4.9799	4.1740	3.7775	2.4846	2.5055		1.7546	4.8236	4.8068
H18	2.1547	2.7984	3.3570	2.8158	2.1554	1.0951	4.1822	2.4748	3.0542	2.6279	3.7950	4.1735	4.0260	2.6086	3.0590	2.4817	1.7546		4.3413	4.6580
H19	4.8986	4.5640	3.3297	2.0409	2.7072	4.1323	1.0153	5.9046	5.1478	4.7731	5.4482	3.5749	3.6069	2.3629	3.0207	2.5362	4.8236	4.3413		1.6179
H20	4.4681	4.0901	2.6742	2.0337	2.7125	4.1189	1.0162	5.5539	4.4163	4.6341	4.7647	2.9898	2.4746	2.9129	2.5167	3.0547	4.8068	4.6580	1.6179

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	109.094
C1	C2	H11	110.339	C1	C6	C5	111.091
C1	C6	H17	110.461	C1	C6	H18	109.130
C2	C1	C6	111.052	C2	C1	H8	110.316
C2	C1	H9	109.159	C2	C3	C4	111.924
C2	C3	H12	111.131	C2	C3	H13	109.244
C3	C2	H10	109.090	C3	C2	H11	110.056
C3	C4	C5	110.440	C3	C4	N7	109.223
C3	C4	H14	107.817	C4	C3	H12	109.028
C4	C3	H13	108.464	C4	C5	C6	112.052
C4	C5	H15	108.325	C4	C5	H16	109.635
C4	N7	H19	109.243	C4	N7	H20	108.597
C5	C4	N7	114.481	C5	C4	H14	107.978
C5	C6	H17	110.239	C5	C6	H18	109.136
C6	C1	H8	110.306	C6	C1	H9	109.116
C6	C5	H15	109.389	C6	C5	H16	110.480
N7	C4	H14	106.627	H8	C1	H9	106.783
H10	C2	H11	106.639	H12	C3	H13	106.887
H15	C5	H16	106.795	H17	C6	H18	106.668
H19	N7	H20	105.576

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: CCD/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: CCD/6-31G**

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)