CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-291.262960
Energy at 298.15K	-291.279314
HF Energy	-291.262960
Nuclear repulsion energy	328.899640

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3548	3443	0.15
2	A	3465	3362	2.22
3	A	3079	2987	45.14
4	A	3068	2977	77.51
5	A	3063	2972	48.23
6	A	3061	2971	56.88
7	A	3050	2960	65.67
8	A	3017	2927	77.44
9	A	3012	2923	11.52
10	A	3010	2920	32.15
11	A	3008	2919	14.71
12	A	2995	2907	15.22
13	A	2993	2904	6.63
14	A	1637	1589	28.59
15	A	1492	1448	1.88
16	A	1475	1431	10.96
17	A	1472	1428	4.18
18	A	1470	1427	2.21
19	A	1464	1421	0.44
20	A	1408	1367	5.49
21	A	1369	1328	2.61
22	A	1367	1326	2.05
23	A	1362	1322	1.60
24	A	1354	1314	0.37
25	A	1348	1308	0.77
26	A	1319	1280	0.26
27	A	1290	1252	0.90
28	A	1275	1237	2.31
29	A	1269	1231	1.14
30	A	1216	1180	3.17
31	A	1187	1152	1.02
32	A	1120	1087	14.05
33	A	1109	1076	2.85
34	A	1086	1054	0.83
35	A	1065	1034	0.51
36	A	1041	1010	5.23
37	A	1033	1002	0.26
38	A	980	951	1.74
39	A	927	899	8.31
40	A	899	872	23.77
41	A	879	853	7.09
42	A	850	825	0.52
43	A	841	816	111.38
44	A	785	761	0.11
45	A	780	757	5.80
46	A	551	534	1.00
47	A	460	446	0.90
48	A	451	437	1.85
49	A	407	395	0.21
50	A	343	333	10.17
51	A	332	322	0.75
52	A	244	236	18.53
53	A	219	213	17.12
54	A	158	154	0.35

Unscaled Zero Point Vibrational Energy (zpe) 40849.6 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 39640.5 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/aug-cc-pVDZ

A	B	C
0.14127	0.07293	0.05296

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.887	0.013	0.286
C2	1.184	-1.257	-0.215
C3	-0.305	-1.269	0.160
C4	-1.034	-0.011	-0.328
C5	-0.321	1.256	0.180
C6	1.167	1.277	-0.203
N7	-2.457	-0.100	0.031
H8	2.937	0.021	-0.044
H9	1.904	0.008	1.389
H10	1.282	-1.315	-1.312
H11	1.679	-2.152	0.190
H12	-0.805	-2.157	-0.252
H13	-0.405	-1.329	1.258
H14	-0.996	-0.004	-1.431
H15	-0.418	1.293	1.279
H16	-0.830	2.149	-0.213
H17	1.651	2.176	0.206
H18	1.258	1.344	-1.300
H19	-2.964	0.716	-0.308
H20	-2.565	-0.103	1.045

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		1.5352	2.5430	2.9859	2.5362	1.5350	4.3538	1.1001	1.1029	2.1642	2.1765	3.4991	2.8287	3.3559	2.8182	3.4930	2.1778	2.1648	4.9384	4.5179
C2	1.5352		1.5359	2.5471	2.9555	2.5337	3.8292	2.1757	2.1657	1.1028	1.0999	2.1835	2.1683	2.7930	3.3620	3.9573	3.4899	2.8197	4.5949	4.1201
C3	2.5430	1.5359		1.5339	2.5253	2.9634	2.4530	3.4953	2.8322	2.1647	2.1720	1.0986	1.1044	2.1466	2.7985	3.4786	3.9620	3.3776	3.3513	2.6927
C4	2.9859	2.5471	1.5339		1.5406	2.5538	1.4704	3.9816	3.4031	2.8344	3.4950	2.1593	2.1562	1.1036	2.1598	2.1730	3.5042	2.8354	2.0625	2.0584
C5	2.5362	2.9555	2.5253	1.5406		1.5367	2.5349	3.4909	2.8220	3.3772	3.9511	3.4739	2.8019	2.1542	1.1040	1.1013	2.1756	2.1665	2.7422	2.7623
C6	1.5350	2.5337	2.9634	2.5538	1.5367		3.8843	2.1757	2.1648	2.8215	3.4887	3.9599	3.3762	2.7977	2.1708	2.1799	1.1001	1.1029	4.1709	4.1701
N7	4.3538	3.8292	2.4530	1.4704	2.5349	3.8843		5.3962	4.5687	4.1551	4.6205	2.6542	2.6885	2.0699	2.7668	2.7863	4.6995	4.2031	1.0183	1.0197
H8	1.1001	2.1757	3.4953	3.9816	3.4909	2.1757	5.3962		1.7665	2.4765	2.5214	4.3343	3.8325	4.1703	3.8243	4.3302	2.5220	2.4794	5.9479	5.6097
H9	1.1029	2.1657	2.8322	3.4031	2.8220	2.1648	4.5687	1.7665		3.0713	2.4806	3.8361	2.6715	4.0446	2.6558	3.8243	2.4822	3.0714	5.2035	4.4828
H10	2.1642	1.1028	2.1647	2.8344	3.3772	2.8215	4.1551	2.4765	3.0713		1.7644	2.4869	3.0742	2.6307	4.0507	4.2038	3.8249	2.6599	4.8130	4.6714
H11	2.1765	1.0999	2.1720	3.4950	3.9511	3.4887	4.6205	2.5214	2.4806	1.7644		2.5230	2.4824	3.7942	4.1776	4.9959	4.3279	3.8239	5.4804	4.7896
H12	3.4991	2.1835	1.0986	2.1593	3.4739	3.9599	2.6542	4.3343	3.8361	2.4869	2.5230		1.7678	2.4618	3.7943	4.3063	5.0013	4.1969	3.5945	3.0001
H13	2.8287	2.1683	1.1044	2.1562	2.8019	3.3762	2.6885	3.8325	2.6715	3.0742	2.4824	1.7678		3.0554	2.6223	3.8005	4.1975	4.0572	3.6308	2.4924
H14	3.3559	2.7930	2.1466	1.1036	2.1542	2.7977	2.0699	4.1703	4.0446	2.6307	3.7942	2.4618	3.0554		3.0600	2.4795	3.7998	2.6301	2.3784	2.9333
H15	2.8182	3.3620	2.7985	2.1598	1.1040	2.1708	2.7668	3.8243	2.6558	4.0507	4.1776	3.7943	2.6223	3.0600		1.7694	2.4923	3.0771	3.0553	2.5710
H16	3.4930	3.9573	3.4786	2.1730	1.1013	2.1799	2.7863	4.3302	3.8243	4.2038	4.9959	4.3063	3.8005	2.4795	1.7694		2.5165	2.4885	2.5724	3.1085
H17	2.1778	3.4899	3.9620	3.5042	2.1756	1.1001	4.6995	2.5220	2.4822	3.8249	4.3279	5.0013	4.1975	3.7998	2.4923	2.5165		1.7650	4.8678	4.8648
H18	2.1648	2.8197	3.3776	2.8354	2.1665	1.1029	4.2031	2.4794	3.0714	2.6599	3.8239	4.1969	4.0572	2.6301	3.0771	2.4885	1.7650		4.3833	4.7130
H19	4.9384	4.5949	3.3513	2.0625	2.7422	4.1709	1.0183	5.9479	5.2035	4.8130	5.4804	3.5945	3.6308	2.3784	3.0553	2.5724	4.8678	4.3833		1.6312
H20	4.5179	4.1201	2.6927	2.0584	2.7623	4.1701	1.0197	5.6097	4.4828	4.6714	4.7896	3.0001	2.4924	2.9333	2.5710	3.1085	4.8648	4.7130	1.6312

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.792	C1	C2	H10	109.147
C1	C2	H11	110.276	C1	C6	C5	111.315
C1	C6	H17	110.382	C1	C6	H18	109.206
C2	C1	C6	111.224	C2	C1	H8	110.207
C2	C1	H9	109.257	C2	C3	C4	112.140
C2	C3	H12	110.857	C2	C3	H13	109.324
C3	C2	H10	109.142	C3	C2	H11	109.873
C3	C4	C5	110.439	C3	C4	N7	109.451
C3	C4	H14	107.839	C4	C3	H12	109.100
C4	C3	H13	108.525	C4	C5	C6	112.170
C4	C5	H15	108.379	C4	C5	H16	109.546
C4	N7	H19	110.627	C4	N7	H20	110.191
C5	C4	N7	114.653	C5	C4	H14	107.972
C5	C6	H17	110.096	C5	C6	H18	109.221
C6	C1	H8	110.218	C6	C1	H9	109.199
C6	C5	H15	109.497	C6	C5	H16	110.367
N7	C4	H14	106.185	H8	C1	H9	106.616
H10	C2	H11	106.458	H12	C3	H13	106.722
H15	C5	H16	106.712	H17	C6	H18	106.491
H19	N7	H20	106.338

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.947
2	C	0.877
3	C	1.098
4	C	0.323
5	C	1.183
6	C	0.893
7	N	-0.038
8	H	-0.439
9	H	-0.443
10	H	-0.440
11	H	-0.425
12	H	-0.428
13	H	-0.446
14	H	-0.715
15	H	-0.408
16	H	-0.460
17	H	-0.441
18	H	-0.447
19	H	-0.125
20	H	-0.067

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

	x	y	z	Total
	0.681	1.023	0.407	1.294
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.240	-3.801	-1.457
y	-3.801	-47.282	-0.741
z	-1.457	-0.741	-45.159

Traceless
	x	y	z
x	-3.020	-3.801	-1.457
y	-3.801	-0.082	-0.741
z	-1.457	-0.741	3.102

Polar
3z²-r²	6.204
x²-y²	-1.958
xy	-3.801
xz	-1.457
yz	-0.741

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

	x	y	z
x	13.567	-0.011	-0.108
y	-0.011	12.426	0.035
z	-0.108	0.035	10.836

<r²> (average value of r²) Å²

<r²>	234.984
(<r²>)^1/2	15.329

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3LYP/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)