CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-289.582105
Energy at 298.15K	-289.598530
HF Energy	-289.582105
Nuclear repulsion energy	329.486583

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3535	3375	0.60
2	A	3432	3276	2.28
3	A	3135	2992	35.51
4	A	3121	2979	58.10
5	A	3111	2970	22.54
6	A	3109	2968	40.88
7	A	3100	2959	46.33
8	A	3068	2929	41.43
9	A	3062	2923	8.05
10	A	3060	2921	15.69
11	A	3059	2920	13.31
12	A	3047	2909	14.17
13	A	3045	2907	16.91
14	A	1722	1644	26.15
15	A	1556	1486	3.25
16	A	1549	1479	23.35
17	A	1540	1470	5.76
18	A	1539	1469	3.57
19	A	1533	1463	2.80
20	A	1435	1370	4.42
21	A	1408	1344	0.65
22	A	1404	1340	1.02
23	A	1400	1337	1.16
24	A	1398	1334	1.27
25	A	1392	1329	1.54
26	A	1371	1309	0.49
27	A	1342	1281	0.85
28	A	1326	1266	1.92
29	A	1309	1249	1.70
30	A	1252	1195	1.09
31	A	1224	1169	1.29
32	A	1148	1096	4.93
33	A	1134	1083	1.49
34	A	1120	1069	4.02
35	A	1103	1053	0.09
36	A	1064	1016	4.42
37	A	1058	1010	1.80
38	A	1007	962	3.26
39	A	951	908	1.11
40	A	912	871	17.72
41	A	901	860	3.23
42	A	860	821	1.31
43	A	811	774	3.60
44	A	801	764	9.22
45	A	729	696	237.70
46	A	554	529	2.05
47	A	461	440	1.33
48	A	453	432	2.84
49	A	411	392	0.11
50	A	340	325	15.10
51	A	331	316	4.85
52	A	265	253	39.60
53	A	229	219	11.47
54	A	159	152	0.26

Unscaled Zero Point Vibrational Energy (zpe) 41693.3 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 39800.4 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 mPW1PW91/3-21G

A	B	C
0.14199	0.07315	0.05336

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.881	0.005	0.298
C2	1.176	-1.256	-0.229
C3	-0.308	-1.260	0.171
C4	-1.026	-0.004	-0.338
C5	-0.312	1.255	0.191
C6	1.172	1.269	-0.214
N7	-2.452	-0.092	0.034
H8	2.933	0.008	-0.012
H9	1.857	-0.002	1.396
H10	1.253	-1.278	-1.325
H11	1.671	-2.156	0.154
H12	-0.827	-2.140	-0.223
H13	-0.387	-1.285	1.268
H14	-0.975	-0.000	-1.435
H15	-0.391	1.257	1.288
H16	-0.821	2.152	-0.184
H17	1.664	2.167	0.177
H18	1.246	1.302	-1.310
H19	-2.994	0.683	-0.355
H20	-2.562	-0.108	1.051

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		1.5379	2.5314	2.9757	2.5259	1.5374	4.3417	1.0965	1.0986	2.1617	2.1759	3.4933	2.7835	3.3407	2.7763	3.4845	2.1770	2.1614	4.9653	4.5078
C2	1.5379		1.5371	2.5354	2.9485	2.5256	3.8190	2.1755	2.1635	1.0986	1.0964	2.1891	2.1647	2.7674	3.3277	3.9505	3.4823	2.7781	4.6008	4.1147
C3	2.5314	1.5371		1.5333	2.5148	2.9560	2.4450	3.4851	2.7882	2.1621	2.1729	1.0945	1.1003	2.1473	2.7555	3.4689	3.9548	3.3424	3.3565	2.6801
C4	2.9757	2.5354	1.5333		1.5412	2.5436	1.4759	3.9722	3.3645	2.7910	3.4854	2.1479	2.1508	1.0984	2.1540	2.1719	3.4959	2.7951	2.0848	2.0737
C5	2.5259	2.9485	2.5148	1.5412		1.5381	2.5335	3.4813	2.7809	3.3404	3.9455	3.4583	2.7592	2.1585	1.0999	1.0980	2.1768	2.1634	2.7969	2.7680
C6	1.5374	2.5256	2.9560	2.5436	1.5381		3.8791	2.1749	2.1627	2.7799	3.4812	3.9521	3.3393	2.7773	2.1676	2.1798	1.0964	1.0988	4.2100	4.1765
N7	4.3417	3.8190	2.4450	1.4759	2.5335	3.8791		5.3856	4.5199	4.1203	4.6123	2.6267	2.6847	2.0848	2.7646	2.7830	4.6978	4.1738	1.0226	1.0236
H8	1.0965	2.1755	3.4851	3.9722	3.4813	2.1749	5.3856		1.7721	2.4900	2.5109	4.3353	3.7858	4.1589	3.7806	4.3259	2.5112	2.4909	5.9752	5.5979
H9	1.0986	2.1635	2.7882	3.3645	2.7809	2.1627	4.5199	1.7721		3.0657	2.4942	3.7944	2.5883	4.0047	2.5782	3.7823	2.4958	3.0654	5.2029	4.4338
H10	2.1617	1.0986	2.1621	2.7910	3.3404	2.7799	4.1203	2.4900	3.0657		1.7702	2.5068	3.0681	2.5707	3.9944	4.1672	3.7809	2.5798	4.7775	4.6443
H11	2.1759	1.0964	2.1729	3.4854	3.9455	3.4812	4.6123	2.5109	2.4942	1.7702		2.5264	2.4976	3.7651	4.1460	4.9886	4.3239	3.7793	5.4851	4.7876
H12	3.4933	2.1891	1.0945	2.1479	3.4583	3.9521	2.6267	4.3353	3.7944	2.5068	2.5264		1.7740	2.4638	3.7435	4.2924	4.9921	4.1623	3.5613	2.9602
H13	2.7835	2.1647	1.1003	2.1508	2.7592	3.3393	2.6847	3.7858	2.5883	3.0681	2.4976	1.7740		3.0499	2.5420	3.7561	4.1614	4.0004	3.6470	2.4822
H14	3.3407	2.7674	2.1473	1.0984	2.1585	2.7773	2.0848	4.1589	4.0047	2.5707	3.7651	2.4638	3.0499		3.0560	2.4944	3.7770	2.5775	2.3899	2.9517
H15	2.7763	3.3277	2.7555	2.1540	1.0999	2.1676	2.7646	3.7806	2.5782	3.9944	4.1460	3.7435	2.5420	3.0560		1.7758	2.5072	3.0706	3.1320	2.5761
H16	3.4845	3.9505	3.4689	2.1719	1.0980	2.1798	2.7830	4.3259	3.7823	4.1672	4.9886	4.2924	3.7561	2.4944	1.7758		2.5112	2.5020	2.6295	3.1094
H17	2.1770	3.4823	3.9548	3.4959	2.1768	1.0964	4.6978	2.5112	2.4958	3.7809	4.3239	4.9921	4.1614	3.7770	2.5072	2.5112		1.7707	4.9186	4.8792
H18	2.1614	2.7781	3.3424	2.7951	2.1634	1.0988	4.1738	2.4909	3.0654	2.5798	3.7793	4.1623	4.0004	2.5775	3.0706	2.5020	1.7707		4.3903	4.6972
H19	4.9653	4.6008	3.3565	2.0848	2.7969	4.2100	1.0226	5.9752	5.2029	4.7775	5.4851	3.5613	3.6470	2.3899	3.1320	2.6295	4.9186	4.3903		1.6700
H20	4.5078	4.1147	2.6801	2.0737	2.7680	4.1765	1.0236	5.5979	4.4338	4.6443	4.7876	2.9602	2.4822	2.9517	2.5761	3.1094	4.8792	4.6972	1.6700

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.820	C1	C2	H10	109.014
C1	C2	H11	110.257	C1	C6	C5	110.433
C1	C6	H17	110.373	C1	C6	H18	109.015
C2	C1	C6	110.424	C2	C1	H8	110.214
C2	C1	H9	109.152	C2	C3	C4	111.326
C2	C3	H12	111.473	C2	C3	H13	109.202
C3	C2	H10	109.097	C3	C2	H11	110.070
C3	C4	C5	109.761	C3	C4	N7	108.665
C3	C4	H14	108.223	C4	C3	H12	108.494
C4	C3	H13	108.385	C4	C5	C6	111.386
C4	C5	H15	108.121	C4	C5	H16	109.613
C4	N7	H19	111.836	C4	N7	H20	110.821
C5	C4	N7	114.200	C5	C4	H14	108.556
C5	C6	H17	110.306	C5	C6	H18	109.117
C6	C1	H8	110.204	C6	C1	H9	109.128
C6	C5	H15	109.380	C6	C5	H16	110.452
N7	C4	H14	107.257	H8	C1	H9	107.660
H10	C2	H11	107.507	H12	C3	H13	107.849
H15	C5	H16	107.790	H17	C6	H18	107.530
H19	N7	H20	109.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.421
2	C	-0.430
3	C	-0.395
4	C	-0.096
5	C	-0.419
6	C	-0.429
7	N	-0.687
8	H	0.214
9	H	0.209
10	H	0.211
11	H	0.215
12	H	0.232
13	H	0.197
14	H	0.222
15	H	0.199
16	H	0.204
17	H	0.215
18	H	0.210
19	H	0.276
20	H	0.274

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

	x	y	z	Total
	0.380	1.175	0.513	1.337
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.595	-4.189	-1.731
y	-4.189	-45.823	-0.692
z	-1.731	-0.692	-43.805

Traceless
	x	y	z
x	-1.781	-4.189	-1.731
y	-4.189	-0.623	-0.692
z	-1.731	-0.692	2.404

Polar
3z²-r²	4.808
x²-y²	-0.772
xy	-4.189
xz	-1.731
yz	-0.692

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

	x	y	z
x	10.422	-0.229	-0.109
y	-0.229	9.328	-0.181
z	-0.109	-0.181	8.626

<r²> (average value of r²) Å²

<r²>	232.641
(<r²>)^1/2	15.253

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)