CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-289.241159
Energy at 298.15K	-289.257357
HF Energy	-289.241159
Nuclear repulsion energy	327.015244

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3355	3324	5.18
2	A	3253	3224	9.62
3	A	3038	3010	36.20
4	A	3025	2997	59.34
5	A	3015	2988	25.00
6	A	3013	2986	43.64
7	A	3002	2975	48.22
8	A	2970	2943	50.02
9	A	2966	2939	3.34
10	A	2964	2937	17.45
11	A	2963	2936	12.58
12	A	2949	2922	9.63
13	A	2947	2920	18.22
14	A	1665	1650	18.58
15	A	1506	1492	2.75
16	A	1498	1485	20.74
17	A	1489	1476	2.98
18	A	1489	1475	4.72
19	A	1481	1468	2.19
20	A	1384	1371	3.46
21	A	1355	1343	0.73
22	A	1353	1341	1.41
23	A	1350	1337	0.30
24	A	1348	1335	0.93
25	A	1341	1328	1.84
26	A	1318	1306	0.55
27	A	1297	1285	1.09
28	A	1280	1269	2.28
29	A	1259	1247	1.55
30	A	1208	1197	0.96
31	A	1180	1170	1.26
32	A	1108	1097	3.03
33	A	1095	1085	0.95
34	A	1083	1073	2.94
35	A	1064	1054	0.04
36	A	1028	1018	2.17
37	A	1019	1009	2.05
38	A	973	964	5.28
39	A	918	910	1.03
40	A	881	873	16.25
41	A	871	863	3.63
42	A	832	824	0.72
43	A	781	774	5.07
44	A	777	769	23.61
45	A	733	726	188.32
46	A	533	528	2.32
47	A	446	442	1.34
48	A	437	433	2.52
49	A	396	393	0.14
50	A	329	326	15.40
51	A	320	317	6.39
52	A	265	263	37.66
53	A	224	222	8.62
54	A	154	153	0.29

Unscaled Zero Point Vibrational Energy (zpe) 40261.0 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 39894.7 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 PBEPBE/3-21G

A	B	C
0.13997	0.07207	0.05258

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.894	0.004	0.299
C2	1.182	-1.265	-0.230
C3	-0.311	-1.268	0.173
C4	-1.033	-0.005	-0.341
C5	-0.313	1.263	0.191
C6	1.182	1.278	-0.215
N7	-2.475	-0.099	0.031
H8	2.955	0.006	-0.014
H9	1.870	-0.003	1.408
H10	1.259	-1.286	-1.336
H11	1.682	-2.174	0.156
H12	-0.836	-2.157	-0.221
H13	-0.390	-1.289	1.280
H14	-0.982	-0.000	-1.448
H15	-0.393	1.264	1.298
H16	-0.826	2.169	-0.188
H17	1.679	2.183	0.181
H18	1.256	1.311	-1.320
H19	-2.992	0.721	-0.339
H20	-2.559	-0.082	1.067

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		1.5480	2.5489	2.9963	2.5429	1.5474	4.3784	1.1063	1.1085	2.1772	2.1922	3.5199	2.8016	3.3653	2.7959	3.5104	2.1935	2.1769	4.9798	4.5191
C2	1.5480		1.5473	2.5516	2.9673	2.5431	3.8478	2.1916	2.1791	1.1085	1.1061	2.2067	2.1807	2.7873	3.3489	3.9784	3.5084	2.7983	4.6246	4.1327
C3	2.5489	1.5473		1.5433	2.5314	2.9771	2.4634	3.5109	2.8081	2.1775	2.1893	1.1042	1.1105	2.1646	2.7723	3.4940	3.9846	3.3673	3.3775	2.6939
C4	2.9963	2.5516	1.5433		1.5522	2.5629	1.4920	4.0013	3.3893	2.8080	3.5104	2.1641	2.1656	1.1087	2.1692	2.1886	3.5239	2.8163	2.0893	2.0771
C5	2.5429	2.9673	2.5314	1.5522		1.5487	2.5609	3.5068	2.8013	3.3612	3.9736	3.4838	2.7755	2.1753	1.1101	1.1079	2.1942	2.1788	2.7850	2.7607
C6	1.5474	2.5431	2.9771	2.5629	1.5487		3.9156	2.1908	2.1784	2.7993	3.5070	3.9834	3.3605	2.7999	2.1840	2.1971	1.1062	1.1087	4.2133	4.1815
N7	4.3784	3.8478	2.4634	1.4920	2.5609	3.9156		5.4310	4.5592	4.1494	4.6474	2.6421	2.7059	2.1041	2.7925	2.8126	4.7426	4.2115	1.0381	1.0393
H8	1.1063	2.1916	3.5109	4.0013	3.5068	2.1908	5.4310		1.7884	2.5083	2.5297	4.3692	3.8132	4.1898	3.8098	4.3591	2.5310	2.5085	5.9987	5.6192
H9	1.1085	2.1791	2.8081	3.3893	2.8013	2.1784	4.5592	1.7884		3.0897	2.5128	3.8229	2.6036	4.0364	2.5962	3.8121	2.5142	3.0894	5.2174	4.4428
H10	2.1772	1.1085	2.1775	2.8080	3.3612	2.7993	4.1494	2.5083	3.0897		1.7866	2.5277	3.0924	2.5858	4.0210	4.1950	3.8097	2.5969	4.8055	4.6685
H11	2.1922	1.1061	2.1893	3.5104	3.9736	3.5070	4.6474	2.5297	2.5128	1.7866		2.5462	2.5182	3.7938	4.1747	5.0263	4.3570	3.8081	5.5203	4.8154
H12	3.5199	2.2067	1.1042	2.1641	3.4838	3.9834	2.6421	4.3692	3.8229	2.5277	2.5462		1.7905	2.4852	3.7686	4.3252	5.0322	4.1964	3.5977	2.9880
H13	2.8016	2.1807	1.1105	2.1656	2.7755	3.3605	2.7059	3.8132	2.6036	3.0924	2.5182	1.7905		3.0749	2.5526	3.7813	4.1888	4.0288	3.6651	2.4908
H14	3.3653	2.7873	2.1646	1.1087	2.1753	2.7999	2.1041	4.1898	4.0364	2.5858	3.7938	2.4852	3.0749		3.0803	2.5135	3.8087	2.5973	2.4067	2.9695
H15	2.7959	3.3489	2.7723	2.1692	1.1101	2.1840	2.7925	3.8098	2.5962	4.0210	4.1747	3.7686	2.5526	3.0803		1.7929	2.5276	3.0950	3.1195	2.5602
H16	3.5104	3.9784	3.4940	2.1886	1.1079	2.1971	2.8126	4.3591	3.8121	4.1950	5.0263	4.3252	3.7813	2.5135	1.7929		2.5325	2.5206	2.6098	3.1052
H17	2.1935	3.5084	3.9846	3.5239	2.1942	1.1062	4.7426	2.5310	2.5142	3.8097	4.3570	5.0322	4.1888	3.8087	2.5276	2.5325		1.7871	4.9227	4.8865
H18	2.1769	2.7983	3.3673	2.8163	2.1788	1.1087	4.2115	2.5085	3.0894	2.5969	3.8081	4.1964	4.0288	2.5973	3.0950	2.5206	1.7871		4.4001	4.7108
H19	4.9798	4.6246	3.3775	2.0893	2.7850	4.2133	1.0381	5.9987	5.2174	4.8055	5.5203	3.5977	3.6651	2.4067	3.1195	2.6098	4.9227	4.4001		1.6762
H20	4.5191	4.1327	2.6939	2.0771	2.7607	4.1815	1.0393	5.6192	4.4428	4.6685	4.8154	2.9880	2.4908	2.9695	2.5602	3.1052	4.8865	4.7108	1.6762

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.869	C1	C2	H10	108.956
C1	C2	H11	110.260	C1	C6	C5	110.435
C1	C6	H17	110.402	C1	C6	H18	108.968
C2	C1	C6	110.487	C2	C1	H8	110.207
C2	C1	H9	109.106	C2	C3	C4	111.304
C2	C3	H12	111.571	C2	C3	H13	109.166
C3	C2	H10	109.033	C3	C2	H11	110.086
C3	C4	C5	109.726	C3	C4	N7	108.492
C3	C4	H14	108.304	C4	C3	H12	108.514
C4	C3	H13	108.280	C4	C5	C6	111.477
C4	C5	H15	107.975	C4	C5	H16	109.583
C4	N7	H19	110.034	C4	N7	H20	108.972
C5	C4	N7	114.526	C5	C4	H14	108.521
C5	C6	H17	110.362	C5	C6	H18	109.024
C6	C1	H8	110.190	C6	C1	H9	109.090
C6	C5	H15	109.348	C6	C5	H16	110.484
N7	C4	H14	107.084	H8	C1	H9	107.701
H10	C2	H11	107.560	H12	C3	H13	107.892
H15	C5	H16	107.871	H17	C6	H18	107.581
H19	N7	H20	107.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.394
2	C	-0.402
3	C	-0.369
4	C	-0.102
5	C	-0.393
6	C	-0.401
7	N	-0.626
8	H	0.200
9	H	0.196
10	H	0.198
11	H	0.201
12	H	0.217
13	H	0.185
14	H	0.207
15	H	0.185
16	H	0.189
17	H	0.200
18	H	0.197
19	H	0.258
20	H	0.256

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

	x	y	z	Total
	0.427	1.190	0.523	1.368
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.065	-4.255	-1.764
y	-4.255	-45.965	-0.623
z	-1.764	-0.623	-44.109

Traceless
	x	y	z
x	-2.028	-4.255	-1.764
y	-4.255	-0.378	-0.623
z	-1.764	-0.623	2.406

Polar
3z²-r²	4.812
x²-y²	-1.100
xy	-4.255
xz	-1.764
yz	-0.623

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

	x	y	z
x	10.954	-0.238	-0.122
y	-0.238	9.727	-0.176
z	-0.122	-0.176	8.874

<r²> (average value of r²) Å²

<r²>	235.751
(<r²>)^1/2	15.354

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: PBEPBE/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)