CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-287.696203
Energy at 298.15K	-287.712182
HF Energy	-287.696203
Nuclear repulsion energy	324.017451

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3640	3248	19.20
2	A	3455	3083	22.04
3	A	3452	3081	7.51
4	A	3447	3076	1.49
5	A	3442	3072	1.50
6	A	3439	3069	2.45
7	A	3432	3063	3.73
8	A	3354	2993	4.53
9	A	3337	2978	2.83
10	A	3337	2978	4.85
11	A	3336	2977	4.79
12	A	3335	2976	5.41
13	A	3322	2965	5.33
14	A	1858	1658	4.17
15	A	1687	1505	0.16
16	A	1675	1495	0.25
17	A	1672	1493	1.17
18	A	1669	1489	2.64
19	A	1666	1487	0.24
20	A	1551	1384	1.91
21	A	1522	1358	3.27
22	A	1521	1358	0.34
23	A	1512	1349	1.36
24	A	1500	1339	4.72
25	A	1483	1323	8.01
26	A	1442	1287	4.17
27	A	1404	1253	1.05
28	A	1388	1238	2.75
29	A	1378	1230	0.63
30	A	1327	1184	4.01
31	A	1304	1164	2.97
32	A	1231	1099	6.48
33	A	1212	1082	3.79
34	A	1182	1055	0.06
35	A	1171	1045	1.42
36	A	1127	1006	0.93
37	A	1116	996	0.87
38	A	1063	949	28.47
39	A	1013	904	10.67
40	A	1000	893	30.78
41	A	962	858	10.22
42	A	950	848	4.96
43	A	912	814	3.46
44	A	860	768	0.15
45	A	837	747	2.06
46	A	569	508	3.19
47	A	463	413	0.82
48	A	460	411	0.59
49	A	417	372	0.03
50	A	337	300	17.38
51	A	319	285	1.22
52	A	274	245	35.83
53	A	224	200	4.10
54	A	147	131	0.32

Unscaled Zero Point Vibrational Energy (zpe) 44867.5 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 40039.8 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 B3LYP/STO-3G

A	B	C
0.13676	0.07071	0.05137

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.911	0.023	0.295
C2	1.211	-1.271	-0.222
C3	-0.298	-1.296	0.173
C4	-1.044	-0.023	-0.346
C5	-0.334	1.276	0.185
C6	1.174	1.300	-0.212
N7	-2.518	-0.128	0.029
H8	2.962	0.040	-0.043
H9	1.917	0.019	1.399
H10	1.301	-1.320	-1.321
H11	1.717	-2.161	0.192
H12	-0.786	-2.193	-0.243
H13	-0.391	-1.344	1.272
H14	-1.002	-0.014	-1.454
H15	-0.424	1.311	1.286
H16	-0.842	2.168	-0.221
H17	1.655	2.201	0.205
H18	1.259	1.357	-1.312
H19	-2.938	0.797	-0.288
H20	-2.530	-0.017	1.086

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		1.5595	2.5758	3.0242	2.5737	1.5595	4.4398	1.1037	1.1039	2.1882	2.1946	3.5322	2.8498	3.3980	2.8454	3.5286	2.1957	2.1885	4.9449	4.5117
C2	1.5595		1.5599	2.5803	3.0067	2.5714	3.9083	2.1946	2.1889	1.1039	1.1038	2.1998	2.1915	2.8277	3.4083	4.0057	3.5270	2.8462	4.6361	4.1571
C3	2.5758	1.5599		1.5638	2.5719	3.0089	2.5125	3.5295	2.8532	2.1881	2.1925	1.1031	1.1044	2.1874	2.8376	3.5287	4.0059	3.4159	3.3999	2.7301
C4	3.0242	2.5803	1.5638		1.5723	2.5859	1.5244	4.0175	3.4373	2.8513	3.5327	2.1880	2.1885	1.1086	2.1968	2.2040	3.5406	2.8532	2.0645	2.0640
C5	2.5737	3.0067	2.5719	1.5723		1.5600	2.6007	3.5274	2.8498	3.4175	4.0019	3.5245	2.8368	2.1897	1.1047	1.1045	2.1941	2.1875	2.6893	2.7029
C6	1.5595	2.5714	3.0089	2.5859	1.5600		3.9659	2.1936	2.1885	2.8476	3.5262	4.0057	3.4121	2.8286	2.1909	2.1954	1.1040	1.1040	4.1432	4.1405
N7	4.4398	3.9083	2.5125	1.5244	2.6007	3.9659		5.4827	4.6445	4.2217	4.7000	2.7090	2.7479	2.1231	2.8347	2.8537	4.7823	4.2739	1.0636	1.0636
H8	1.1037	2.1946	3.5295	4.0175	3.5274	2.1936	5.4827		1.7808	2.4984	2.5395	4.3673	3.8580	4.2075	3.8533	4.3625	2.5381	2.4991	5.9529	5.6073
H9	1.1039	2.1889	2.8532	3.4373	2.8498	2.1885	4.6445	1.7808		3.0940	2.4998	3.8602	2.6835	4.0818	2.6768	3.8547	2.5013	3.0941	5.1983	4.4588
H10	2.1882	1.1039	2.1881	2.8513	3.4175	2.8476	4.2217	2.4984	3.0940		1.7804	2.5056	3.0961	2.6506	4.0859	4.2390	3.8545	2.6780	4.8489	4.7084
H11	2.1946	1.1038	2.1925	3.5327	4.0019	3.5262	4.7000	2.5395	2.4998	1.7804		2.5405	2.5048	3.8353	4.2231	5.0457	4.3628	3.8536	5.5354	4.8407
H12	3.5322	2.1998	1.1031	2.1880	3.5245	4.0057	2.7090	4.3673	3.8602	2.5056	2.5405		1.7818	2.5024	3.8407	4.3620	5.0472	4.2345	3.6840	3.0898
H13	2.8498	2.1915	1.1044	2.1885	2.8368	3.4121	2.7479	3.8580	2.6835	3.0961	2.5048	1.7818		3.0941	2.6554	3.8432	4.2301	4.0860	3.6747	2.5247
H14	3.3980	2.8277	2.1874	1.1086	2.1897	2.8286	2.1231	4.2075	4.0818	2.6506	3.8353	2.5024	3.0941		3.0973	2.5111	3.8365	2.6479	2.4007	2.9642
H15	2.8454	3.4083	2.8376	2.1968	1.1047	2.1909	2.8347	3.8533	2.6768	4.0859	4.2231	3.8407	2.6554	3.0973		1.7833	2.5067	3.0955	3.0097	2.4978
H16	3.5286	4.0057	3.5287	2.2040	1.1045	2.1954	2.8537	4.3625	3.8547	4.2390	5.0457	4.3620	3.8432	2.5111	1.7833		2.5335	2.5021	2.5054	3.0552
H17	2.1957	3.5270	4.0059	3.5406	2.1941	1.1040	4.7823	2.5381	2.5013	3.8545	4.3628	5.0472	4.2301	3.8365	2.5067	2.5335		1.7806	4.8280	4.8181
H18	2.1885	2.8462	3.4159	2.8532	2.1875	1.1040	4.2739	2.4991	3.0941	2.6780	3.8536	4.2345	4.0860	2.6479	3.0955	2.5021	1.7806		4.3559	4.6900
H19	4.9449	4.6361	3.3999	2.0645	2.6893	4.1432	1.0636	5.9529	5.1983	4.8489	5.5354	3.6840	3.6747	2.4007	3.0097	2.5054	4.8280	4.3559		1.6479
H20	4.5117	4.1571	2.7301	2.0640	2.7029	4.1405	1.0636	5.6073	4.4588	4.7084	4.8407	3.0898	2.5247	2.9642	2.4978	3.0552	4.8181	4.6900	1.6479

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.323	C1	C2	H10	109.287
C1	C2	H11	109.795	C1	C6	C5	111.181
C1	C6	H17	109.864	C1	C6	H18	109.309
C2	C1	C6	111.059	C2	C1	H8	109.795
C2	C1	H9	109.344	C2	C3	C4	111.384
C2	C3	H12	110.207	C2	C3	H13	109.492
C3	C2	H10	109.250	C3	C2	H11	109.603
C3	C4	C5	110.183	C3	C4	N7	108.886
C3	C4	H14	108.668	C4	C3	H12	109.033
C4	C3	H13	108.998	C4	C5	C6	111.289
C4	C5	H15	109.038	C4	C5	H16	109.604
C4	N7	H19	104.406	C4	N7	H20	104.370
C5	C4	N7	114.235	C5	C4	H14	108.276
C5	C6	H17	109.708	C5	C6	H18	109.197
C6	C1	H8	109.717	C6	C1	H9	109.315
C6	C5	H15	109.416	C6	C5	H16	109.774
N7	C4	H14	106.403	H8	C1	H9	107.539
H10	C2	H11	107.500	H12	C3	H13	107.641
H15	C5	H16	107.643	H17	C6	H18	107.502
H19	N7	H20	101.551

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	C	-0.132
3	C	-0.133
4	C	0.010
5	C	-0.142
6	C	-0.132
7	N	-0.364
8	H	0.068
9	H	0.066
10	H	0.067
11	H	0.069
12	H	0.078
13	H	0.063
14	H	0.069
15	H	0.061
16	H	0.063
17	H	0.069
18	H	0.067
19	H	0.143
20	H	0.141

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

	x	y	z	Total
	0.842	1.285	0.564	1.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.922	-4.083	-1.712
y	-4.083	-42.611	-0.291
z	-1.712	-0.291	-41.146

Traceless
	x	y	z
x	-4.043	-4.083	-1.712
y	-4.083	0.923	-0.291
z	-1.712	-0.291	3.121

Polar
3z²-r²	6.241
x²-y²	-3.311
xy	-4.083
xz	-1.712
yz	-0.291

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

	x	y	z
x	6.235	-0.244	-0.114
y	-0.244	5.471	-0.136
z	-0.114	-0.136	5.102

<r²> (average value of r²) Å²

<r²>	238.242
(<r²>)^1/2	15.435

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)