CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-289.268347
Energy at 298.15K	-289.285195
HF Energy	-289.268347
Nuclear repulsion energy	330.966019

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3797	3439	0.35
2	A	3717	3366	0.06
3	A	3218	2914	64.13
4	A	3204	2902	107.56
5	A	3198	2896	72.41
6	A	3196	2894	63.20
7	A	3184	2883	79.36
8	A	3153	2855	83.57
9	A	3149	2851	12.28
10	A	3148	2850	11.25
11	A	3147	2850	17.69
12	A	3135	2839	16.14
13	A	3132	2836	11.93
14	A	1794	1624	32.50
15	A	1633	1479	1.18
16	A	1616	1463	6.04
17	A	1614	1461	2.41
18	A	1610	1458	1.20
19	A	1603	1451	0.04
20	A	1555	1408	5.97
21	A	1514	1371	4.62
22	A	1510	1367	1.10
23	A	1505	1362	1.74
24	A	1490	1350	1.61
25	A	1481	1341	3.79
26	A	1448	1311	1.53
27	A	1404	1272	1.14
28	A	1387	1256	2.98
29	A	1385	1254	0.92
30	A	1325	1200	5.52
31	A	1297	1174	2.77
32	A	1221	1106	17.28
33	A	1204	1090	6.50
34	A	1160	1050	0.14
35	A	1149	1040	1.26
36	A	1120	1014	9.47
37	A	1102	998	1.12
38	A	1059	959	1.81
39	A	1002	907	28.96
40	A	982	889	83.80
41	A	948	858	3.34
42	A	933	845	59.68
43	A	901	816	4.81
44	A	852	771	0.36
45	A	835	756	2.71
46	A	588	533	1.07
47	A	489	443	0.95
48	A	481	435	1.57
49	A	434	393	0.18
50	A	367	332	11.63
51	A	353	320	0.85
52	A	275	249	34.28
53	A	240	217	5.70
54	A	169	153	0.27

Unscaled Zero Point Vibrational Energy (zpe) 43704.8 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 39574.7 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 HF/6-31G(2df,p)

A	B	C
0.14253	0.07385	0.05354

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.878	0.017	0.286
C2	1.182	-1.251	-0.215
C3	-0.302	-1.267	0.160
C4	-1.032	-0.015	-0.327
C5	-0.325	1.250	0.179
C6	1.157	1.275	-0.203
N7	-2.439	-0.099	0.034
H8	2.915	0.028	-0.039
H9	1.893	0.012	1.376
H10	1.278	-1.307	-1.299
H11	1.675	-2.133	0.185
H12	-0.792	-2.145	-0.248
H13	-0.399	-1.330	1.245
H14	-0.989	-0.009	-1.416
H15	-0.421	1.293	1.265
H16	-0.829	2.132	-0.213
H17	1.633	2.164	0.202
H18	1.248	1.341	-1.287
H19	-2.940	0.696	-0.311
H20	-2.545	-0.097	1.029

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		1.5305	2.5334	2.9740	2.5277	1.5304	4.3266	1.0869	1.0897	2.1505	2.1617	3.4773	2.8139	3.3345	2.8064	3.4720	2.1629	2.1510	4.9022	4.4865
C2	1.5305		1.5308	2.5378	2.9466	2.5256	3.8083	2.1616	2.1519	1.0895	1.0867	2.1677	2.1534	2.7745	3.3516	3.9355	3.4695	2.8058	4.5593	4.0949
C3	2.5334	1.5308		1.5292	2.5177	2.9534	2.4391	3.4742	2.8162	2.1510	2.1582	1.0853	1.0913	2.1306	2.7913	3.4599	3.9393	3.3617	3.3216	2.6748
C4	2.9740	2.5378	1.5292		1.5346	2.5433	1.4557	3.9579	3.3839	2.8194	3.4747	2.1455	2.1455	1.0897	2.1490	2.1591	3.4821	2.8206	2.0363	2.0338
C5	2.5277	2.9466	2.5177	1.5346		1.5311	2.5121	3.4704	2.8078	3.3608	3.9303	3.4540	2.7929	2.1377	1.0910	1.0884	2.1609	2.1522	2.7171	2.7321
C6	1.5304	2.5256	2.9534	2.5433	1.5311		3.8572	2.1616	2.1511	2.8073	3.4686	3.9369	3.3620	2.7793	2.1555	2.1636	1.0868	1.0896	4.1390	4.1358
N7	4.3266	3.8083	2.4391	1.4557	2.5121	3.8572		5.3569	4.5364	4.1297	4.5920	2.6419	2.6736	2.0527	2.7437	2.7621	4.6617	4.1730	1.0003	1.0012
H8	1.0869	2.1616	3.4742	3.9579	3.4704	2.1616	5.3569		1.7455	2.4602	2.5022	4.3031	3.8048	4.1405	3.7990	4.2988	2.5028	2.4625	5.8995	5.5651
H9	1.0897	2.1519	2.8162	3.3839	2.8078	2.1511	4.5364	1.7455		3.0449	2.4634	3.8079	2.6587	4.0121	2.6471	3.7980	2.4646	3.0449	5.1636	4.4522
H10	2.1505	1.0895	2.1510	2.8194	3.3608	2.8073	4.1297	2.4602	3.0449		1.7437	2.4686	3.0470	2.6150	4.0277	4.1770	3.7982	2.6487	4.7727	4.6366
H11	2.1617	1.0867	2.1582	3.4747	3.9303	3.4686	4.5920	2.5022	2.4634	1.7437		2.5047	2.4634	3.7642	4.1593	4.9616	4.2972	3.7973	5.4352	4.7605
H12	3.4773	2.1677	1.0853	2.1455	3.4540	3.9369	2.6419	4.3031	3.8079	2.4686	2.5047		1.7462	2.4429	3.7750	4.2775	4.9652	4.1712	3.5620	2.9828
H13	2.8139	2.1534	1.0913	2.1455	2.7929	3.3620	2.6736	3.8048	2.6587	3.0470	2.4634	1.7462		3.0292	2.6236	3.7809	4.1740	4.0323	3.6031	2.4845
H14	3.3345	2.7745	2.1306	1.0897	2.1377	2.7793	2.0527	4.1405	4.0121	2.6150	3.7642	2.4429	3.0292		3.0340	2.4609	3.7700	2.6159	2.3504	2.8996
H15	2.8064	3.3516	2.7913	2.1490	1.0910	2.1555	2.7437	3.7990	2.6471	4.0277	4.1593	3.7750	2.6236	3.0340		1.7471	2.4710	3.0494	3.0303	2.5492
H16	3.4720	3.9355	3.4599	2.1591	1.0884	2.1636	2.7621	4.2988	3.7980	4.1770	4.9616	4.2775	3.7809	2.4609	1.7471		2.4971	2.4685	2.5545	3.0745
H17	2.1629	3.4695	3.9393	3.4821	2.1609	1.0868	4.6617	2.5028	2.4646	3.7982	4.2972	4.9652	4.1740	3.7700	2.4710	2.4971		1.7441	4.8298	4.8216
H18	2.1510	2.8058	3.3617	2.8206	2.1522	1.0896	4.1730	2.4625	3.0449	2.6487	3.7973	4.1712	4.0323	2.6159	3.0494	2.4685	1.7441		4.3481	4.6709
H19	4.9022	4.5593	3.3216	2.0363	2.7171	4.1390	1.0003	5.8995	5.1636	4.7727	5.4352	3.5620	3.6031	2.3504	3.0303	2.5545	4.8298	4.3481		1.6063
H20	4.4865	4.0949	2.6748	2.0338	2.7321	4.1358	1.0012	5.5651	4.4522	4.6366	4.7605	2.9828	2.4845	2.8996	2.5492	3.0745	4.8216	4.6709	1.6063

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.698	C1	C2	H10	109.170
C1	C2	H11	110.217	C1	C6	C5	111.310
C1	C6	H17	110.314	C1	C6	H18	109.212
C2	C1	C6	111.203	C2	C1	H8	110.194
C2	C1	H9	109.269	C2	C3	C4	112.064
C2	C3	H12	110.765	C2	C3	H13	109.276
C3	C2	H10	109.191	C3	C2	H11	109.920
C3	C4	C5	110.520	C3	C4	N7	109.575
C3	C4	H14	107.704	C4	C3	H12	109.112
C4	C3	H13	108.768	C4	C5	C6	112.113
C4	C5	H15	108.688	C4	C5	H16	109.626
C4	N7	H19	110.643	C4	N7	H20	110.373
C5	C4	N7	114.267	C5	C4	H14	107.882
C5	C6	H17	110.106	C5	C6	H18	109.252
C6	C1	H8	110.207	C6	C1	H9	109.215
C6	C5	H15	109.437	C6	C5	H16	110.227
N7	C4	H14	106.606	H8	C1	H9	106.635
H10	C2	H11	106.499	H12	C3	H13	106.691
H15	C5	H16	106.584	H17	C6	H18	106.519
H19	N7	H20	106.745

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.233
2	C	-0.245
3	C	-0.229
4	C	0.044
5	C	-0.244
6	C	-0.243
7	N	-0.644
8	H	0.120
9	H	0.115
10	H	0.117
11	H	0.122
12	H	0.135
13	H	0.107
14	H	0.109
15	H	0.108
16	H	0.112
17	H	0.121
18	H	0.117
19	H	0.257
20	H	0.254

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.496	1.049	0.459	1.247
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.780	-3.788	-1.539
y	-3.788	-46.229	-0.649
z	-1.539	-0.649	-44.072

Traceless
	x	y	z
x	-2.629	-3.788	-1.539
y	-3.788	-0.303	-0.649
z	-1.539	-0.649	2.933

Polar
3z²-r²	5.865
x²-y²	-1.551
xy	-3.788
xz	-1.539
yz	-0.649

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.753	-0.170	-0.092
y	-0.170	9.859	-0.103
z	-0.092	-0.103	8.966

<r²> (average value of r²) Å²

<r²>	231.834
(<r²>)^1/2	15.226

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)