CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-290.749827
Energy at 298.15K	-290.765990
HF Energy	-290.749827
Nuclear repulsion energy	327.050871

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3533	3484	0.62
2	A	3412	3365	3.29
3	A	3035	2993	45.48
4	A	3021	2979	79.98
5	A	3014	2972	48.79
6	A	3012	2970	48.65
7	A	3001	2960	65.24
8	A	2960	2920	65.25
9	A	2956	2916	15.66
10	A	2954	2913	26.56
11	A	2952	2912	29.92
12	A	2939	2899	16.88
13	A	2935	2894	8.29
14	A	1657	1634	29.94
15	A	1499	1479	2.68
16	A	1492	1471	14.89
17	A	1484	1463	3.97
18	A	1483	1462	2.36
19	A	1476	1456	1.53
20	A	1391	1372	3.83
21	A	1359	1340	1.20
22	A	1357	1338	2.42
23	A	1349	1331	0.50
24	A	1346	1328	0.84
25	A	1340	1322	2.09
26	A	1322	1303	0.32
27	A	1286	1268	1.49
28	A	1272	1255	2.51
29	A	1258	1241	2.19
30	A	1210	1193	1.82
31	A	1181	1165	1.56
32	A	1120	1105	12.92
33	A	1099	1084	0.03
34	A	1088	1073	3.62
35	A	1066	1051	0.37
36	A	1037	1023	0.74
37	A	1030	1016	5.57
38	A	981	967	1.74
39	A	922	909	0.54
40	A	894	882	13.58
41	A	874	862	2.16
42	A	844	833	1.15
43	A	788	777	1.60
44	A	777	767	2.82
45	A	641	633	257.95
46	A	545	538	1.80
47	A	453	447	1.80
48	A	444	438	5.27
49	A	401	396	0.14
50	A	336	331	16.91
51	A	324	320	2.91
52	A	249	246	30.17
53	A	218	215	18.01
54	A	155	153	0.29

Unscaled Zero Point Vibrational Energy (zpe) 40387.0 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 39829.6 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 PBEPBE/6-31G

A	B	C
0.13987	0.07206	0.05241

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.898	0.001	0.290
C2	1.182	-1.268	-0.221
C3	-0.314	-1.272	0.161
C4	-1.041	-0.002	-0.331
C5	-0.310	1.267	0.185
C6	1.185	1.279	-0.204
N7	-2.465	-0.080	0.037
H8	2.955	0.002	-0.035
H9	1.905	-0.006	1.399
H10	1.273	-1.315	-1.326
H11	1.677	-2.174	0.175
H12	-0.830	-2.159	-0.247
H13	-0.409	-1.324	1.267
H14	-0.998	0.006	-1.440
H15	-0.406	1.294	1.291
H16	-0.820	2.171	-0.203
H17	1.682	2.180	0.202
H18	1.274	1.339	-1.308
H19	-3.034	0.675	-0.355
H20	-2.612	-0.160	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		1.5441	2.5552	3.0034	2.5468	1.5435	4.3707	1.1062	1.1094	2.1753	2.1897	3.5206	2.8338	3.3735	2.8247	3.5120	2.1911	2.1757	5.0190	4.5759
C2	1.5441		1.5439	2.5598	2.9688	2.5462	3.8438	2.1890	2.1774	1.1093	1.1061	2.2005	2.1790	2.8036	3.3718	3.9785	3.5093	2.8261	4.6436	4.1512
C3	2.5552	1.5439		1.5429	2.5386	2.9806	2.4618	3.5140	2.8389	2.1753	2.1859	1.1043	1.1116	2.1595	2.8050	3.4980	3.9871	3.3906	3.3840	2.7027
C4	3.0034	2.5598	1.5429		1.5531	2.5715	1.4731	4.0072	3.4161	2.8404	3.5152	2.1680	2.1678	1.1102	2.1717	2.1880	3.5297	2.8482	2.1052	2.0968
C5	2.5468	2.9688	2.5386	1.5531		1.5448	2.5459	3.5086	2.8281	3.3845	3.9733	3.4916	2.8093	2.1694	1.1108	1.1078	2.1907	2.1775	2.8395	2.8427
C6	1.5435	2.5462	2.9806	2.5715	1.5448		3.9024	2.1892	2.1763	2.8270	3.5079	3.9847	3.3876	2.8137	2.1832	2.1947	1.1062	1.1096	4.2648	4.2492
N7	4.3707	3.8438	2.4618	1.4731	2.5459	3.9024		5.4214	4.5776	4.1663	4.6428	2.6594	2.6993	2.0838	2.7752	2.7983	4.7254	4.2194	1.0236	1.0249
H8	1.1062	2.1890	3.5140	4.0072	3.5086	2.1892	5.4214		1.7773	2.4959	2.5323	4.3637	3.8428	4.1962	3.8371	4.3573	2.5345	2.4981	6.0355	5.6740
H9	1.1094	2.1774	2.8389	3.4161	2.8281	2.1763	4.5776	1.7773		3.0883	2.5006	3.8503	2.6658	4.0609	2.6530	3.8375	2.5019	3.0882	5.2849	4.5329
H10	2.1753	1.1093	2.1753	2.8404	3.3845	2.8270	4.1663	2.4959	3.0883		1.7755	2.5101	3.0908	2.6302	4.0588	4.2180	3.8360	2.6544	4.8430	4.6977
H11	2.1897	1.1061	2.1859	3.5152	3.9733	3.5079	4.6428	2.5323	2.5006	1.7755		2.5421	2.5031	3.8100	4.1964	5.0251	4.3541	3.8349	5.5305	4.8181
H12	3.5206	2.2005	1.1043	2.1680	3.4916	3.9847	2.6594	4.3637	3.8503	2.5101	2.5421		1.7798	2.4773	3.8035	4.3294	5.0332	4.2176	3.5911	2.9748
H13	2.8338	2.1790	1.1116	2.1678	2.8093	3.3876	2.6993	3.8428	2.6658	3.0908	2.5031	1.7798		3.0734	2.6177	3.8131	4.2164	4.0687	3.6765	2.5014
H14	3.3735	2.8036	2.1595	1.1102	2.1694	2.8137	2.0838	4.1962	4.0609	2.6302	3.8100	2.4773	3.0734		3.0777	2.4999	3.8218	2.6377	2.4020	2.9709
H15	2.8247	3.3718	2.8050	2.1717	1.1108	2.1832	2.7752	3.8371	2.6530	4.0588	4.1964	3.8035	2.6177	3.0777		1.7812	2.5153	3.0949	3.1624	2.6533
H16	3.5120	3.9785	3.4980	2.1880	1.1078	2.1947	2.7983	4.3573	3.8375	4.2180	5.0251	4.3294	3.8131	2.4999	1.7812		2.5341	2.5090	2.6762	3.1948
H17	2.1911	3.5093	3.9871	3.5297	2.1907	1.1062	4.7254	2.5345	2.5019	3.8360	4.3541	5.0332	4.2164	3.8218	2.5153	2.5341		1.7759	4.9811	4.9622
H18	2.1757	2.8261	3.3906	2.8482	2.1775	1.1096	4.2194	2.4981	3.0882	2.6544	3.8349	4.2176	4.0687	2.6377	3.0949	2.5090	1.7759		4.4615	4.7853
H19	5.0190	4.6436	3.3840	2.1052	2.8395	4.2648	1.0236	6.0355	5.2849	4.8430	5.5305	3.5911	3.6765	2.4020	3.1624	2.6762	4.9811	4.4615		1.6864
H20	4.5759	4.1512	2.7027	2.0968	2.8427	4.2492	1.0249	5.6740	4.5329	4.6977	4.8181	2.9748	2.5014	2.9709	2.6533	3.1948	4.9622	4.7853	1.6864

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.680	C1	C2	H10	109.038
C1	C2	H11	110.335	C1	C6	C5	111.102
C1	C6	H17	110.478	C1	C6	H18	109.086
C2	C1	C6	111.110	C2	C1	H8	110.276
C2	C1	H9	109.191	C2	C3	C4	112.048
C2	C3	H12	111.309	C2	C3	H13	109.202
C3	C2	H10	109.051	C3	C2	H11	110.053
C3	C4	C5	110.162	C3	C4	N7	109.398
C3	C4	H14	107.856	C4	C3	H12	108.835
C4	C3	H13	108.404	C4	C5	C6	112.214
C4	C5	H15	108.073	C4	C5	H16	109.489
C4	N7	H19	113.736	C4	N7	H20	112.924
C5	C4	N7	114.530	C5	C4	H14	107.930
C5	C6	H17	110.361	C5	C6	H18	109.141
C6	C1	H8	110.326	C6	C1	H9	109.145
C6	C5	H15	109.504	C6	C5	H16	110.578
N7	C4	H14	106.700	H8	C1	H9	106.678
H10	C2	H11	106.534	H12	C3	H13	106.868
H15	C5	H16	106.806	H17	C6	H18	106.550
H19	N7	H20	110.814

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.276
2	C	-0.281
3	C	-0.256
4	C	-0.031
5	C	-0.268
6	C	-0.279
7	N	-0.668
8	H	0.139
9	H	0.137
10	H	0.139
11	H	0.140
12	H	0.157
13	H	0.125
14	H	0.143
15	H	0.126
16	H	0.128
17	H	0.139
18	H	0.138
19	H	0.276
20	H	0.272

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

	x	y	z	Total
	0.335	1.082	0.527	1.249
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.458	-4.043	-1.828
y	-4.043	-46.184	-0.859
z	-1.828	-0.859	-44.205

Traceless
	x	y	z
x	-1.263	-4.043	-1.828
y	-4.043	-0.852	-0.859
z	-1.828	-0.859	2.116

Polar
3z²-r²	4.232
x²-y²	-0.274
xy	-4.043
xz	-1.828
yz	-0.859

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

	x	y	z
x	11.435	-0.185	-0.124
y	-0.185	10.201	-0.187
z	-0.124	-0.187	9.362

<r²> (average value of r²) Å²

<r²>	236.423
(<r²>)^1/2	15.376

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

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

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)