CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-290.983707
Energy at 298.15K	-290.999989
HF Energy	-290.983707
Nuclear repulsion energy	330.263518

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3522	0.44
2	A	3569	3404	0.25
3	A	3131	2986	42.88
4	A	3117	2973	75.38
5	A	3110	2966	42.23
6	A	3109	2965	52.82
7	A	3099	2955	63.61
8	A	3054	2913	72.95
9	A	3051	2910	13.70
10	A	3050	2908	39.02
11	A	3048	2907	12.07
12	A	3036	2895	17.04
13	A	3030	2890	10.71
14	A	1709	1630	38.95
15	A	1545	1474	2.86
16	A	1538	1467	18.21
17	A	1531	1460	5.26
18	A	1530	1459	2.24
19	A	1523	1453	2.12
20	A	1439	1372	5.83
21	A	1409	1343	0.65
22	A	1407	1342	1.74
23	A	1399	1334	1.18
24	A	1392	1327	2.11
25	A	1388	1323	1.11
26	A	1369	1305	0.30
27	A	1325	1263	1.13
28	A	1313	1252	2.16
29	A	1303	1243	2.23
30	A	1251	1193	2.16
31	A	1222	1165	1.84
32	A	1167	1113	17.61
33	A	1142	1089	0.87
34	A	1126	1074	3.62
35	A	1099	1048	0.52
36	A	1075	1025	1.99
37	A	1064	1015	4.20
38	A	1015	968	1.76
39	A	953	909	0.37
40	A	924	881	13.37
41	A	902	860	1.56
42	A	873	833	1.89
43	A	812	774	1.54
44	A	805	768	1.59
45	A	624	595	280.95
46	A	552	526	6.53
47	A	454	433	2.15
48	A	449	428	7.85
49	A	404	385	0.08
50	A	341	325	16.66
51	A	323	308	2.21
52	A	245	233	21.07
53	A	216	206	26.87
54	A	154	146	0.31

Unscaled Zero Point Vibrational Energy (zpe) 41700.3 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 39769.6 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 B1B95/6-31G

A	B	C
0.14274	0.07344	0.05348

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.880	0.001	0.289
C2	1.171	-1.255	-0.223
C3	-0.311	-1.258	0.162
C4	-1.030	0.000	-0.329
C5	-0.306	1.254	0.189
C6	1.174	1.265	-0.206
N7	-2.438	-0.073	0.037
H8	2.929	0.001	-0.026
H9	1.879	-0.006	1.387
H10	1.258	-1.295	-1.317
H11	1.661	-2.155	0.163
H12	-0.824	-2.136	-0.238
H13	-0.402	-1.304	1.257
H14	-0.982	0.008	-1.426
H15	-0.395	1.272	1.284
H16	-0.813	2.151	-0.186
H17	1.667	2.160	0.188
H18	1.255	1.317	-1.300
H19	-3.026	0.642	-0.367
H20	-2.607	-0.192	1.027

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		1.5308	2.5300	2.9749	2.5219	1.5303	4.3264	1.0949	1.0980	2.1555	2.1704	3.4868	2.8008	3.3368	2.7893	3.4787	2.1715	2.1558	4.9912	4.5514
C2	1.5308		1.5308	2.5356	2.9406	2.5201	3.8068	2.1697	2.1578	1.0980	1.0948	2.1807	2.1599	2.7710	3.3330	3.9420	3.4749	2.7895	4.6079	4.1188
C3	2.5300	1.5308		1.5293	2.5120	2.9499	2.4384	3.4806	2.8049	2.1559	2.1665	1.0932	1.1003	2.1386	2.7688	3.4631	3.9482	3.3490	3.3557	2.6752
C4	2.9749	2.5356	1.5293		1.5378	2.5437	1.4571	3.9700	3.3778	2.8082	3.4822	2.1478	2.1471	1.0985	2.1502	2.1670	3.4931	2.8104	2.0972	2.0886
C5	2.5219	2.9406	2.5120	1.5378		1.5314	2.5160	3.4755	2.7930	3.3482	3.9358	3.4561	2.7739	2.1488	1.0994	1.0963	2.1705	2.1581	2.8428	2.8440
C6	1.5303	2.5201	2.9499	2.5437	1.5314		3.8593	2.1700	2.1567	2.7917	3.4737	3.9444	3.3496	2.7776	2.1635	2.1753	1.0948	1.0983	4.2486	4.2350
N7	4.3264	3.8068	2.4384	1.4571	2.5160	3.8593		5.3679	4.5246	4.1217	4.5996	2.6344	2.6746	2.0661	2.7459	2.7637	4.6750	4.1665	1.0099	1.0111
H8	1.0949	2.1697	3.4806	3.9700	3.4755	2.1700	5.3679		1.7602	2.4775	2.5080	4.3239	3.7999	4.1538	3.7915	4.3181	2.5093	2.4807	5.9987	5.6382
H9	1.0980	2.1578	2.8049	3.3778	2.7930	2.1567	4.5246	1.7602		3.0595	2.4828	3.8066	2.6277	4.0130	2.6105	3.7916	2.4846	3.0595	5.2500	4.5048
H10	2.1555	1.0980	2.1559	2.8082	3.3482	2.7917	4.1217	2.4775	3.0595		1.7583	2.4908	3.0624	2.5936	4.0106	4.1764	3.7901	2.6117	4.7962	4.6526
H11	2.1704	1.0948	2.1665	3.4822	3.9358	3.4737	4.5996	2.5080	2.4828	1.7583		2.5174	2.4850	3.7669	4.1503	4.9782	4.3143	3.7888	5.4838	4.7767
H12	3.4868	2.1807	1.0932	2.1478	3.4561	3.9444	2.6344	4.3239	3.8066	2.4908	2.5174		1.7629	2.4563	3.7573	4.2877	4.9837	4.1679	3.5474	2.9259
H13	2.8008	2.1599	1.1003	2.1471	2.7739	3.3496	2.6746	3.7999	2.6277	3.0624	2.4850	1.7629		3.0428	2.5760	3.7670	4.1733	4.0188	3.6489	2.4808
H14	3.3368	2.7710	2.1386	1.0985	2.1488	2.7776	2.0661	4.1538	4.0130	2.5936	3.7669	2.4563	3.0428		3.0478	2.4818	3.7747	2.5947	2.3875	2.9493
H15	2.7893	3.3330	2.7688	2.1502	1.0994	2.1635	2.7459	3.7915	2.6105	4.0106	4.1503	3.7573	2.5760	3.0478		1.7636	2.4979	3.0664	3.1699	2.6652
H16	3.4787	3.9420	3.4631	2.1670	1.0963	2.1753	2.7637	4.3181	3.7916	4.1764	4.9782	4.2877	3.7670	2.4818	1.7636		2.5074	2.4927	2.6848	3.1907
H17	2.1715	3.4749	3.9482	3.4931	2.1705	1.0948	4.6750	2.5093	2.4846	3.7901	4.3143	4.9837	4.1733	3.7747	2.4979	2.5074		1.7588	4.9629	4.9494
H18	2.1558	2.7895	3.3490	2.8104	2.1581	1.0983	4.1665	2.4807	3.0595	2.6117	3.7888	4.1679	4.0188	2.5947	3.0664	2.4927	1.7588		4.4331	4.7546
H19	4.9912	4.6079	3.3557	2.0972	2.8428	4.2486	1.0099	5.9987	5.2500	4.7962	5.4838	3.5474	3.6489	2.3875	3.1699	2.6848	4.9629	4.4331		1.6779
H20	4.5514	4.1188	2.6752	2.0886	2.8440	4.2350	1.0111	5.6382	4.5048	4.6526	4.7767	2.9259	2.4808	2.9493	2.6652	3.1907	4.9494	4.7546	1.6779

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.455	C1	C2	H10	109.052
C1	C2	H11	110.406	C1	C6	C5	110.909
C1	C6	H17	110.534	C1	C6	H18	109.091
C2	C1	C6	110.825	C2	C1	H8	110.342
C2	C1	H9	109.232	C2	C3	C4	111.910
C2	C3	H12	111.328	C2	C3	H13	109.259
C3	C2	H10	109.080	C3	C2	H11	110.100
C3	C4	C5	109.971	C3	C4	N7	109.450
C3	C4	H14	107.820	C4	C3	H12	108.834
C4	C3	H13	108.371	C4	C5	C6	111.947
C4	C5	H15	108.090	C4	C5	H16	109.561
C4	N7	H19	115.251	C4	N7	H20	114.388
C5	C4	N7	114.276	C5	C4	H14	108.030
C5	C6	H17	110.371	C5	C6	H18	109.189
C6	C1	H8	110.403	C6	C1	H9	109.174
C6	C5	H15	109.549	C6	C5	H16	110.660
N7	C4	H14	107.057	H8	C1	H9	106.767
H10	C2	H11	106.613	H12	C3	H13	106.975
H15	C5	H16	106.870	H17	C6	H18	106.635
H19	N7	H20	112.242

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.294
2	C	-0.299
3	C	-0.273
4	C	-0.027
5	C	-0.281
6	C	-0.298
7	N	-0.719
8	H	0.149
9	H	0.145
10	H	0.147
11	H	0.150
12	H	0.168
13	H	0.133
14	H	0.153
15	H	0.134
16	H	0.139
17	H	0.149
18	H	0.146
19	H	0.291
20	H	0.287

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

	x	y	z	Total
	0.292	1.026	0.504	1.180
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.900	-3.827	-1.753
y	-3.827	-45.932	-0.933
z	-1.753	-0.933	-43.961

Traceless
	x	y	z
x	-0.954	-3.827	-1.753
y	-3.827	-1.001	-0.933
z	-1.753	-0.933	1.954

Polar
3z²-r²	3.909
x²-y²	0.031
xy	-3.827
xz	-1.753
yz	-0.933

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

	x	y	z
x	10.856	-0.176	-0.116
y	-0.176	9.760	-0.191
z	-0.116	-0.191	9.078

<r²> (average value of r²) Å²

<r²>	232.202
(<r²>)^1/2	15.238

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)