CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-291.265308
Energy at 298.15K	-291.281702
HF Energy	-291.265308
Nuclear repulsion energy	331.515766

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3449	0.09
2	A	3513	3370	0.93
3	A	3096	2970	41.37
4	A	3087	2961	63.95
5	A	3082	2957	43.16
6	A	3081	2955	50.30
7	A	3068	2943	58.62
8	A	3036	2912	57.44
9	A	3032	2908	9.97
10	A	3027	2904	30.27
11	A	3024	2901	32.57
12	A	3013	2890	14.42
13	A	3007	2884	1.94
14	A	1657	1590	29.37
15	A	1505	1444	2.24
16	A	1491	1430	13.50
17	A	1487	1427	5.52
18	A	1485	1425	1.39
19	A	1478	1418	0.72
20	A	1426	1368	5.24
21	A	1388	1331	1.81
22	A	1384	1327	2.48
23	A	1381	1324	1.76
24	A	1372	1316	0.33
25	A	1366	1310	0.98
26	A	1337	1282	0.51
27	A	1305	1252	0.70
28	A	1291	1238	1.84
29	A	1287	1235	1.86
30	A	1232	1181	3.72
31	A	1203	1154	1.26
32	A	1144	1097	10.63
33	A	1128	1082	4.34
34	A	1101	1056	1.19
35	A	1076	1032	0.37
36	A	1056	1013	5.40
37	A	1048	1005	0.21
38	A	994	954	1.71
39	A	942	903	18.24
40	A	909	872	33.70
41	A	892	856	15.08
42	A	863	827	74.62
43	A	862	826	35.31
44	A	794	762	2.75
45	A	791	759	2.15
46	A	549	527	1.45
47	A	456	437	0.89
48	A	450	432	1.97
49	A	406	389	0.15
50	A	341	327	10.68
51	A	328	315	1.03
52	A	246	236	18.32
53	A	218	209	17.18
54	A	158	152	0.27

Unscaled Zero Point Vibrational Energy (zpe) 41244.3 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 39561.5 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 mPW1PW91/cc-pVTZ

A	B	C
0.14353	0.07412	0.05384

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.872	0.013	0.284
C2	1.175	-1.247	-0.214
C3	-0.302	-1.259	0.160
C4	-1.027	-0.011	-0.327
C5	-0.319	1.245	0.179
C6	1.157	1.267	-0.202
N7	-2.438	-0.099	0.028
H8	2.915	0.021	-0.038
H9	1.885	0.008	1.379
H10	1.269	-1.301	-1.304
H11	1.668	-2.136	0.182
H12	-0.802	-2.141	-0.242
H13	-0.400	-1.313	1.251
H14	-0.980	-0.006	-1.423
H15	-0.415	1.278	1.271
H16	-0.827	2.133	-0.206
H17	1.639	2.161	0.200
H18	1.246	1.332	-1.291
H19	-2.932	0.724	-0.293
H20	-2.535	-0.112	1.036

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		1.5235	2.5220	2.9631	2.5155	1.5233	4.3193	1.0920	1.0950	2.1477	2.1613	3.4737	2.8025	3.3239	2.7941	3.4670	2.1625	2.1482	4.8903	4.4727
C2	1.5235		1.5239	2.5273	2.9314	2.5137	3.7986	2.1607	2.1492	1.0949	1.0918	2.1699	2.1520	2.7643	3.3332	3.9281	3.4640	2.7954	4.5555	4.0763
C3	2.5220	1.5239		1.5224	2.5036	2.9394	2.4338	3.4687	2.8069	2.1479	2.1575	1.0908	1.0970	2.1285	2.7719	3.4515	3.9324	3.3489	3.3238	2.6587
C4	2.9631	2.5273	1.5224		1.5288	2.5342	1.4577	3.9532	3.3758	2.8091	3.4699	2.1433	2.1396	1.0965	2.1429	2.1575	3.4791	2.8113	2.0418	2.0356
C5	2.5155	2.9314	2.5036	1.5288		1.5246	2.5143	3.4644	2.7977	3.3473	3.9218	3.4463	2.7745	2.1377	1.0965	1.0935	2.1612	2.1495	2.7062	2.7366
C6	1.5233	2.5137	2.9394	2.5342	1.5246		3.8532	2.1607	2.1484	2.7969	3.4629	3.9314	3.3456	2.7712	2.1549	2.1649	1.0919	1.0950	4.1260	4.1316
N7	4.3193	3.7986	2.4338	1.4577	2.5143	3.8532		5.3553	4.5311	4.1188	4.5867	2.6307	2.6689	2.0592	2.7447	2.7631	4.6646	4.1672	1.0119	1.0129
H8	1.0920	2.1607	3.4687	3.9532	3.4644	2.1607	5.3553		1.7520	2.4621	2.5020	4.3054	3.7991	4.1341	3.7929	4.3001	2.5028	2.4645	5.8946	5.5570
H9	1.0950	2.1492	2.8069	3.3758	2.7977	2.1484	4.5311	1.7520		3.0484	2.4658	3.8040	2.6429	4.0077	2.6303	3.7926	2.4673	3.0486	5.1493	4.4356
H10	2.1477	1.0949	2.1479	2.8091	3.3473	2.7969	4.1188	2.4621	3.0484		1.7502	2.4741	3.0516	2.5980	4.0152	4.1708	3.7928	2.6334	4.7718	4.6222
H11	2.1613	1.0918	2.1575	3.4699	3.9218	3.4629	4.5867	2.5020	2.4658	1.7502		2.5063	2.4695	3.7582	4.1458	4.9604	4.2976	3.7918	5.4375	4.7432
H12	3.4737	2.1699	1.0908	2.1433	3.4463	3.9314	2.6307	4.3054	3.8040	2.4741	2.5063		1.7541	2.4458	3.7592	4.2746	4.9660	4.1663	3.5702	2.9592
H13	2.8025	2.1520	1.0970	2.1396	2.7745	3.3456	2.6689	3.7991	2.6429	3.0516	2.4695	1.7541		3.0318	2.5914	3.7657	4.1630	4.0212	3.5976	2.4592
H14	3.3239	2.7643	2.1285	1.0965	2.1377	2.7712	2.0592	4.1341	4.0077	2.5980	3.7582	2.4458	3.0318		3.0373	2.4663	3.7665	2.6009	2.3703	2.9116
H15	2.7941	3.3332	2.7719	2.1429	1.0965	2.1549	2.7447	3.7929	2.6303	4.0152	4.1458	3.7592	2.5914	3.0373		1.7554	2.4792	3.0547	3.0145	2.5459
H16	3.4670	3.9281	3.4515	2.1575	1.0935	2.1649	2.7631	4.3001	3.7926	4.1708	4.9604	4.2746	3.7657	2.4663	1.7554		2.4987	2.4736	2.5349	3.0827
H17	2.1625	3.4640	3.9324	3.4791	2.1612	1.0919	4.6646	2.5028	2.4673	3.7928	4.2976	4.9660	4.1630	3.7665	2.4792	2.4987		1.7506	4.8164	4.8258
H18	2.1482	2.7954	3.3489	2.8113	2.1495	1.0950	4.1672	2.4645	3.0486	2.6334	3.7918	4.1663	4.0212	2.6009	3.0547	2.4736	1.7506		4.3385	4.6695
H19	4.8903	4.5555	3.3238	2.0418	2.7062	4.1260	1.0119	5.8946	5.1493	4.7718	5.4375	3.5702	3.5976	2.3703	3.0145	2.5349	4.8164	4.3385		1.6198
H20	4.4727	4.0763	2.6587	2.0356	2.7366	4.1316	1.0129	5.5570	4.4356	4.6222	4.7432	2.9592	2.4592	2.9116	2.5459	3.0827	4.8258	4.6695	1.6198

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.702	C1	C2	H10	109.122
C1	C2	H11	110.372	C1	C6	C5	111.247
C1	C6	H17	110.478	C1	C6	H18	109.168
C2	C1	C6	111.187	C2	C1	H8	110.316
C2	C1	H9	109.229	C2	C3	C4	112.123
C2	C3	H12	111.086	C2	C3	H13	109.309
C3	C2	H10	109.109	C3	C2	H11	110.043
C3	C4	C5	110.278	C3	C4	N7	109.485
C3	C4	H14	107.623	C4	C3	H12	109.086
C4	C3	H13	108.451	C4	C5	C6	112.191
C4	C5	H15	108.301	C4	C5	H16	109.604
C4	N7	H19	110.226	C4	N7	H20	109.644
C5	C4	N7	114.661	C5	C4	H14	107.899
C5	C6	H17	110.278	C5	C6	H18	109.180
C6	C1	H8	110.331	C6	C1	H9	109.182
C6	C5	H15	109.518	C6	C5	H16	110.486
N7	C4	H14	106.595	H8	C1	H9	106.470
H10	C2	H11	106.335	H12	C3	H13	106.600
H15	C5	H16	106.557	H17	C6	H18	106.356
H19	N7	H20	106.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.147
2	C	-0.161
3	C	-0.139
4	C	0.012
5	C	-0.151
6	C	-0.163
7	N	-0.304
8	H	0.079
9	H	0.072
10	H	0.074
11	H	0.080
12	H	0.086
13	H	0.066
14	H	0.081
15	H	0.067
16	H	0.072
17	H	0.079
18	H	0.074
19	H	0.112
20	H	0.111

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

	x	y	z	Total
	0.526	0.992	0.443	1.207
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.624	-3.635	-1.527
y	-3.635	-46.131	-0.701
z	-1.527	-0.701	-44.195

Traceless
	x	y	z
x	-2.461	-3.635	-1.527
y	-3.635	-0.222	-0.701
z	-1.527	-0.701	2.682

Polar
3z²-r²	5.365
x²-y²	-1.493
xy	-3.635
xz	-1.527
yz	-0.701

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

	x	y	z
x	12.460	-0.134	-0.120
y	-0.134	11.436	-0.049
z	-0.120	-0.049	10.105

<r²> (average value of r²) Å²

<r²>	230.868
(<r²>)^1/2	15.194

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: mPW1PW91/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)