CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-291.182257
Energy at 298.15K	-291.198682
HF Energy	-291.182257
Nuclear repulsion energy	330.630437

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3437	0.24
2	A	3520	3350	1.61
3	A	3123	2972	39.31
4	A	3113	2962	61.50
5	A	3107	2957	37.25
6	A	3106	2955	50.18
7	A	3091	2941	57.56
8	A	3055	2907	55.89
9	A	3052	2904	14.38
10	A	3050	2902	19.99
11	A	3044	2896	44.66
12	A	3032	2885	17.80
13	A	3030	2883	4.50
14	A	1674	1592	28.65
15	A	1521	1447	2.01
16	A	1505	1432	13.04
17	A	1501	1428	4.57
18	A	1498	1426	1.00
19	A	1491	1419	0.13
20	A	1438	1368	5.22
21	A	1400	1332	2.78
22	A	1397	1329	0.86
23	A	1391	1324	3.35
24	A	1380	1313	0.47
25	A	1372	1305	2.56
26	A	1340	1275	0.84
27	A	1312	1249	1.13
28	A	1297	1234	2.92
29	A	1294	1232	1.94
30	A	1236	1176	5.32
31	A	1210	1152	1.63
32	A	1154	1098	9.43
33	A	1135	1080	6.26
34	A	1105	1051	1.06
35	A	1080	1028	0.35
36	A	1061	1009	6.06
37	A	1052	1001	0.34
38	A	998	950	1.31
39	A	947	901	25.92
40	A	915	871	52.07
41	A	898	854	23.93
42	A	876	833	90.68
43	A	866	824	1.53
44	A	798	759	2.04
45	A	796	758	1.51
46	A	553	526	1.46
47	A	460	438	1.23
48	A	451	429	2.17
49	A	406	387	0.11
50	A	345	328	15.04
51	A	333	317	1.56
52	A	267	254	34.39
53	A	229	218	7.34
54	A	160	152	0.30

Unscaled Zero Point Vibrational Energy (zpe) 41537.8 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 39523.2 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 mPW1PW91/6-31G**

A	B	C
0.14266	0.07376	0.05357

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.877	0.013	0.286
C2	1.178	-1.250	-0.216
C3	-0.303	-1.263	0.162
C4	-1.032	-0.013	-0.327
C5	-0.320	1.249	0.179
C6	1.160	1.271	-0.203
N7	-2.444	-0.102	0.030
H8	2.923	0.022	-0.036
H9	1.887	0.008	1.383
H10	1.270	-1.302	-1.309
H11	1.674	-2.143	0.178
H12	-0.806	-2.148	-0.238
H13	-0.397	-1.315	1.257
H14	-0.984	-0.008	-1.426
H15	-0.415	1.283	1.274
H16	-0.829	2.140	-0.206
H17	1.643	2.168	0.198
H18	1.249	1.334	-1.296
H19	-2.935	0.719	-0.308
H20	-2.532	-0.083	1.042

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		1.5282	2.5286	2.9721	2.5226	1.5279	4.3292	1.0950	1.0980	2.1539	2.1679	3.4842	2.8065	3.3336	2.8003	3.4769	2.1693	2.1541	4.8991	4.4744
C2	1.5282		1.5284	2.5346	2.9399	2.5208	3.8068	2.1675	2.1553	1.0979	1.0949	2.1776	2.1573	2.7710	3.3427	3.9398	3.4742	2.8012	4.5606	4.0879
C3	2.5286	1.5284		1.5275	2.5116	2.9485	2.4385	3.4785	2.8115	2.1541	2.1642	1.0938	1.1000	2.1352	2.7802	3.4633	3.9444	3.3579	3.3281	2.6716
C4	2.9721	2.5346	1.5275		1.5342	2.5428	1.4593	3.9659	3.3834	2.8148	3.4804	2.1492	2.1468	1.0996	2.1502	2.1659	3.4905	2.8196	2.0392	2.0329
C5	2.5226	2.9399	2.5116	1.5342		1.5291	2.5212	3.4744	2.8040	3.3539	3.9343	3.4565	2.7821	2.1443	1.0997	1.0968	2.1678	2.1553	2.7119	2.7223
C6	1.5279	2.5208	2.9485	2.5428	1.5291		3.8635	2.1672	2.1545	2.8022	3.4730	3.9440	3.3532	2.7800	2.1600	2.1711	1.0950	1.0980	4.1332	4.1253
N7	4.3292	3.8068	2.4385	1.4593	2.5212	3.8635		5.3688	4.5389	4.1258	4.5979	2.6341	2.6767	2.0635	2.7535	2.7734	4.6779	4.1776	1.0152	1.0163
H8	1.0950	2.1675	3.4785	3.9659	3.4744	2.1672	5.3688		1.7571	2.4714	2.5085	4.3195	3.8057	4.1476	3.8015	4.3126	2.5097	2.4727	5.9059	5.5622
H9	1.0980	2.1553	2.8115	3.3834	2.8040	2.1545	4.5389	1.7571		3.0571	2.4748	3.8119	2.6430	4.0172	2.6341	3.8018	2.4762	3.0570	5.1596	4.4339
H10	2.1539	1.0979	2.1541	2.8148	3.3539	2.8022	4.1258	2.4714	3.0571		1.7553	2.4847	3.0598	2.6015	4.0241	4.1799	3.8011	2.6356	4.7715	4.6338
H11	2.1679	1.0949	2.1642	3.4804	3.9343	3.4730	4.5979	2.5085	2.4748	1.7553		2.5146	2.4776	3.7674	4.1594	4.9759	4.3108	3.7999	5.4470	4.7629
H12	3.4842	2.1776	1.0938	2.1492	3.4565	3.9440	2.6341	4.3195	3.8119	2.4847	2.5146		1.7590	2.4540	3.7695	4.2887	4.9815	4.1790	3.5720	2.9806
H13	2.8065	2.1573	1.1000	2.1468	2.7821	3.3532	2.6767	3.8057	2.6430	3.0598	2.4776	1.7590		3.0412	2.5980	3.7773	4.1732	4.0301	3.6095	2.4749
H14	3.3336	2.7710	2.1352	1.0996	2.1443	2.7800	2.0635	4.1476	4.0172	2.6015	3.7674	2.4540	3.0412		3.0467	2.4757	3.7781	2.6083	2.3631	2.9144
H15	2.8003	3.3427	2.7802	2.1502	1.0997	2.1600	2.7535	3.8015	2.6341	4.0241	4.1594	3.7695	2.5980	3.0467		1.7604	2.4858	3.0624	3.0283	2.5300
H16	3.4769	3.9398	3.4633	2.1659	1.0968	2.1711	2.7734	4.3126	3.8018	4.1799	4.9759	4.2887	3.7773	2.4757	1.7604		2.5051	2.4811	2.5424	3.0661
H17	2.1693	3.4742	3.9444	3.4905	2.1678	1.0950	4.6779	2.5097	2.4762	3.8011	4.3108	4.9815	4.1732	3.7781	2.4858	2.5051		1.7558	4.8281	4.8179
H18	2.1541	2.8012	3.3579	2.8196	2.1553	1.0980	4.1776	2.4727	3.0570	2.6356	3.7999	4.1790	4.0301	2.6083	3.0624	2.4811	1.7558		4.3422	4.6657
H19	4.8991	4.5606	3.3281	2.0392	2.7119	4.1332	1.0152	5.9059	5.1596	4.7715	5.4470	3.5720	3.6095	2.3631	3.0283	2.5424	4.8281	4.3422		1.6212
H20	4.4744	4.0879	2.6716	2.0329	2.7223	4.1253	1.0163	5.5622	4.4339	4.6338	4.7629	2.9806	2.4749	2.9144	2.5300	3.0661	4.8179	4.6657	1.6212

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.639	C1	C2	H10	109.109
C1	C2	H11	110.389	C1	C6	C5	111.218
C1	C6	H17	110.515	C1	C6	H18	109.138
C2	C1	C6	111.151	C2	C1	H8	110.347
C2	C1	H9	109.210	C2	C3	C4	112.079
C2	C3	H12	111.212	C2	C3	H13	109.240
C3	C2	H10	109.114	C3	C2	H11	110.079
C3	C4	C5	110.237	C3	C4	N7	109.436
C3	C4	H14	107.617	C4	C3	H12	109.030
C4	C3	H13	108.486	C4	C5	C6	112.216
C4	C5	H15	108.315	C4	C5	H16	109.703
C4	N7	H19	109.691	C4	N7	H20	109.098
C5	C4	N7	114.733	C5	C4	H14	107.865
C5	C6	H17	110.308	C5	C6	H18	109.147
C6	C1	H8	110.344	C6	C1	H9	109.172
C6	C5	H15	109.419	C6	C5	H16	110.460
N7	C4	H14	106.651	H8	C1	H9	106.491
H10	C2	H11	106.358	H12	C3	H13	106.609
H15	C5	H16	106.543	H17	C6	H18	106.380
H19	N7	H20	105.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.242
2	C	-0.249
3	C	-0.226
4	C	0.002
5	C	-0.239
6	C	-0.247
7	N	-0.628
8	H	0.123
9	H	0.121
10	H	0.123
11	H	0.124
12	H	0.139
13	H	0.109
14	H	0.122
15	H	0.110
16	H	0.113
17	H	0.123
18	H	0.122
19	H	0.252
20	H	0.248

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

	x	y	z	Total
	0.521	1.117	0.503	1.331
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.982	-3.995	-1.688
y	-3.995	-45.472	-0.622
z	-1.688	-0.622	-43.702

Traceless
	x	y	z
x	-2.396	-3.995	-1.688
y	-3.995	-0.129	-0.622
z	-1.688	-0.622	2.525

Polar
3z²-r²	5.050
x²-y²	-1.511
xy	-3.995
xz	-1.688
yz	-0.622

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

	x	y	z
x	11.136	-0.197	-0.116
y	-0.197	10.125	-0.123
z	-0.116	-0.123	9.228

<r²> (average value of r²) Å²

<r²>	231.502
(<r²>)^1/2	15.215

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)