CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-289.546301
Energy at 298.15K	-289.562681
HF Energy	-289.546301
Nuclear repulsion energy	328.857595

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3506	3370	1.15
2	A	3404	3272	3.33
3	A	3116	2995	37.86
4	A	3101	2981	62.89
5	A	3091	2972	22.15
6	A	3089	2969	42.93
7	A	3081	2961	48.31
8	A	3050	2931	42.88
9	A	3044	2926	7.02
10	A	3042	2924	16.18
11	A	3041	2923	13.84
12	A	3029	2912	13.86
13	A	3027	2910	17.89
14	A	1713	1647	24.64
15	A	1549	1489	3.22
16	A	1542	1482	22.15
17	A	1533	1473	5.16
18	A	1532	1473	3.56
19	A	1526	1466	2.57
20	A	1426	1371	4.14
21	A	1400	1346	0.52
22	A	1396	1341	1.07
23	A	1392	1338	1.03
24	A	1390	1336	1.15
25	A	1384	1331	1.61
26	A	1363	1310	0.45
27	A	1334	1283	0.95
28	A	1319	1268	2.00
29	A	1300	1250	1.65
30	A	1244	1196	1.05
31	A	1217	1170	1.24
32	A	1139	1095	4.66
33	A	1128	1084	1.20
34	A	1113	1069	4.20
35	A	1094	1051	0.03
36	A	1056	1015	4.03
37	A	1049	1009	2.26
38	A	1000	961	3.33
39	A	946	909	1.34
40	A	906	870	17.00
41	A	895	861	3.24
42	A	853	820	1.11
43	A	806	775	3.34
44	A	794	763	10.03
45	A	725	697	234.03
46	A	550	529	2.12
47	A	458	440	1.35
48	A	450	433	2.79
49	A	408	392	0.12
50	A	338	325	15.74
51	A	329	316	4.58
52	A	264	254	39.53
53	A	228	219	10.83
54	A	158	152	0.25

Unscaled Zero Point Vibrational Energy (zpe) 41433.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 39825.4 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 B3PW91/3-21G

A	B	C
0.14147	0.07284	0.05313

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.885	0.005	0.297
C2	1.178	-1.259	-0.229
C3	-0.309	-1.263	0.171
C4	-1.029	-0.005	-0.338
C5	-0.312	1.257	0.191
C6	1.175	1.272	-0.213
N7	-2.458	-0.093	0.034
H8	2.938	0.008	-0.016
H9	1.865	-0.002	1.397
H10	1.256	-1.283	-1.326
H11	1.674	-2.160	0.156
H12	-0.827	-2.144	-0.224
H13	-0.389	-1.289	1.269
H14	-0.979	-0.001	-1.436
H15	-0.392	1.262	1.289
H16	-0.821	2.155	-0.187
H17	1.667	2.171	0.181
H18	1.250	1.308	-1.310
H19	-2.998	0.685	-0.358
H20	-2.567	-0.101	1.054

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		1.5404	2.5370	2.9822	2.5312	1.5398	4.3520	1.0982	1.1001	2.1651	2.1790	3.4993	2.7912	3.3476	2.7841	3.4905	2.1801	2.1648	4.9740	4.5173
C2	1.5404		1.5397	2.5404	2.9538	2.5307	3.8271	2.1786	2.1669	1.1001	1.0980	2.1919	2.1682	2.7735	3.3353	3.9566	3.4883	2.7861	4.6083	4.1246
C3	2.5370	1.5397		1.5360	2.5199	2.9620	2.4506	3.4914	2.7965	2.1655	2.1760	1.0960	1.1018	2.1506	2.7627	3.4749	3.9616	3.3514	3.3624	2.6888
C4	2.9822	2.5404	1.5360		1.5445	2.5497	1.4791	3.9794	3.3741	2.7980	3.4913	2.1517	2.1546	1.0998	2.1581	2.1756	3.5029	2.8037	2.0870	2.0765
C5	2.5312	2.9538	2.5199	1.5445		1.5407	2.5399	3.4874	2.7892	3.3479	3.9517	3.4648	2.7665	2.1619	1.1014	1.0996	2.1800	2.1668	2.8010	2.7700
C6	1.5398	2.5307	2.9620	2.5497	1.5407		3.8883	2.1780	2.1661	2.7876	3.4872	3.9594	3.3472	2.7844	2.1709	2.1828	1.0981	1.1003	4.2168	4.1821
N7	4.3520	3.8271	2.4506	1.4791	2.5399	3.8883		5.3966	4.5338	4.1298	4.6211	2.6331	2.6906	2.0874	2.7710	2.7897	4.7075	4.1850	1.0247	1.0258
H8	1.0982	2.1786	3.4914	3.9794	3.4874	2.1780	5.3966		1.7741	2.4920	2.5152	4.3415	3.7950	4.1659	3.7900	4.3322	2.5159	2.4927	5.9843	5.6088
H9	1.1001	2.1669	2.7965	3.3741	2.7892	2.1661	4.5338	1.7741		3.0703	2.4963	3.8035	2.5991	4.0145	2.5893	3.7919	2.4976	3.0699	5.2159	4.4468
H10	2.1651	1.1001	2.1655	2.7980	3.3479	2.7876	4.1298	2.4920	3.0703		1.7723	2.5088	3.0726	2.5786	4.0038	4.1752	3.7902	2.5907	4.7861	4.6557
H11	2.1790	1.0980	2.1760	3.4913	3.9517	3.4872	4.6211	2.5152	2.4963	1.7723		2.5296	2.4999	3.7727	4.1542	4.9960	4.3303	3.7888	5.4938	4.7988
H12	3.4993	2.1919	1.0960	2.1517	3.4648	3.9594	2.6331	4.3415	3.8035	2.5088	2.5296		1.7759	2.4672	3.7525	4.2998	5.0003	4.1724	3.5686	2.9727
H13	2.7912	2.1682	1.1018	2.1546	2.7665	3.3472	2.6906	3.7950	2.5991	3.0726	2.4999	1.7759		3.0546	2.5515	3.7649	4.1695	4.0108	3.6543	2.4910
H14	3.3476	2.7735	2.1506	1.0998	2.1619	2.7844	2.0874	4.1659	4.0145	2.5786	3.7727	2.4672	3.0546		3.0606	2.4971	3.7856	2.5872	2.3902	2.9552
H15	2.7841	3.3353	2.7627	2.1581	1.1014	2.1709	2.7710	3.7900	2.5893	4.0038	4.1542	3.7525	2.5515	3.0606		1.7779	2.5090	3.0750	3.1366	2.5773
H16	3.4905	3.9566	3.4749	2.1756	1.0996	2.1828	2.7897	4.3322	3.7919	4.1752	4.9960	4.2998	3.7649	2.4971	1.7779		2.5153	2.5038	2.6332	3.1108
H17	2.1801	3.4883	3.9616	3.5029	2.1800	1.0981	4.7075	2.5159	2.4976	3.7902	4.3303	5.0003	4.1695	3.7856	2.5090	2.5153		1.7727	4.9261	4.8837
H18	2.1648	2.7861	3.3514	2.8037	2.1668	1.1003	4.1850	2.4927	3.0699	2.5907	3.7888	4.1724	4.0108	2.5872	3.0750	2.5038	1.7727		4.3981	4.7054
H19	4.9740	4.6083	3.3624	2.0870	2.8010	4.2168	1.0247	5.9843	5.2159	4.7861	5.4938	3.5686	3.6543	2.3902	3.1366	2.6332	4.9261	4.3981		1.6715
H20	4.5173	4.1246	2.6888	2.0765	2.7700	4.1821	1.0258	5.6088	4.4468	4.6557	4.7988	2.9727	2.4910	2.9552	2.5773	3.1108	4.8837	4.7054	1.6715

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.907	C1	C2	H10	109.022
C1	C2	H11	110.231	C1	C6	C5	110.502
C1	C6	H17	110.353	C1	C6	H18	109.027
C2	C1	C6	110.489	C2	C1	H8	110.189
C2	C1	H9	109.165	C2	C3	C4	111.372
C2	C3	H12	111.414	C2	C3	H13	109.208
C3	C2	H10	109.097	C3	C2	H11	110.037
C3	C4	C5	109.775	C3	C4	N7	108.719
C3	C4	H14	108.219	C4	C3	H12	108.518
C4	C3	H13	108.415	C4	C5	C6	111.470
C4	C5	H15	108.133	C4	C5	H16	109.591
C4	N7	H19	111.641	C4	N7	H20	110.681
C5	C4	N7	114.269	C5	C4	H14	108.514
C5	C6	H17	110.279	C5	C6	H18	109.120
C6	C1	H8	110.182	C6	C1	H9	109.140
C6	C5	H15	109.376	C6	C5	H16	110.412
N7	C4	H14	107.159	H8	C1	H9	107.615
H10	C2	H11	107.466	H12	C3	H13	107.803
H15	C5	H16	107.757	H17	C6	H18	107.491
H19	N7	H20	109.214

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.413
2	C	-0.421
3	C	-0.387
4	C	-0.093
5	C	-0.411
6	C	-0.420
7	N	-0.677
8	H	0.209
9	H	0.205
10	H	0.206
11	H	0.211
12	H	0.228
13	H	0.193
14	H	0.217
15	H	0.194
16	H	0.199
17	H	0.210
18	H	0.206
19	H	0.273
20	H	0.271

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

	x	y	z	Total
	0.373	1.179	0.509	1.338
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.599	-4.208	-1.717
y	-4.208	-45.836	-0.678
z	-1.717	-0.678	-43.812

Traceless
	x	y	z
x	-1.775	-4.208	-1.717
y	-4.208	-0.631	-0.678
z	-1.717	-0.678	2.406

Polar
3z²-r²	4.811
x²-y²	-0.762
xy	-4.208
xz	-1.717
yz	-0.678

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

	x	y	z
x	10.517	-0.231	-0.109
y	-0.231	9.402	-0.181
z	-0.109	-0.181	8.687

<r²> (average value of r²) Å²

<r²>	233.492
(<r²>)^1/2	15.280

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)