CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-290.934475
Energy at 298.15K	-290.950594
HF Energy	-290.934475
Nuclear repulsion energy	329.189818

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3465	3423	0.28
2	A	3383	3342	3.07
3	A	3007	2971	39.23
4	A	2999	2963	59.95
5	A	2995	2959	44.67
6	A	2993	2957	48.42
7	A	2980	2944	57.40
8	A	2949	2913	57.02
9	A	2945	2909	9.94
10	A	2939	2904	29.22
11	A	2935	2900	36.04
12	A	2925	2890	15.44
13	A	2916	2880	1.61
14	A	1599	1580	25.48
15	A	1451	1433	2.30
16	A	1438	1420	13.26
17	A	1433	1415	5.30
18	A	1432	1414	1.61
19	A	1424	1407	1.21
20	A	1367	1351	4.11
21	A	1330	1314	1.90
22	A	1325	1309	2.86
23	A	1325	1309	0.12
24	A	1316	1300	1.34
25	A	1314	1298	0.94
26	A	1286	1270	0.44
27	A	1258	1243	0.82
28	A	1244	1229	2.12
29	A	1238	1223	1.64
30	A	1186	1172	3.26
31	A	1157	1143	1.11
32	A	1096	1083	8.17
33	A	1082	1069	3.13
34	A	1065	1052	1.35
35	A	1039	1026	0.19
36	A	1017	1005	5.13
37	A	1013	1000	0.23
38	A	958	947	1.96
39	A	908	897	16.28
40	A	878	868	28.98
41	A	860	850	15.82
42	A	834	824	0.60
43	A	832	822	104.73
44	A	767	757	2.41
45	A	763	754	2.47
46	A	533	527	1.35
47	A	444	438	0.81
48	A	437	431	1.99
49	A	394	389	0.17
50	A	331	327	10.35
51	A	320	317	1.05
52	A	240	237	15.86
53	A	210	208	18.39
54	A	154	152	0.29

Unscaled Zero Point Vibrational Energy (zpe) 39862.7 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 39380.3 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 PBEPBE/Def2TZVPP

A	B	C
0.14167	0.07306	0.05310

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.886	0.013	0.287
C2	1.185	-1.255	-0.216
C3	-0.303	-1.268	0.160
C4	-1.035	-0.012	-0.327
C5	-0.320	1.254	0.179
C6	1.167	1.276	-0.204
N7	-2.462	-0.103	0.029
H8	2.939	0.023	-0.034
H9	1.896	0.009	1.390
H10	1.279	-1.306	-1.314
H11	1.685	-2.153	0.180
H12	-0.807	-2.158	-0.243
H13	-0.399	-1.322	1.260
H14	-0.990	-0.007	-1.431
H15	-0.417	1.286	1.280
H16	-0.834	2.149	-0.209
H17	1.652	2.179	0.198
H18	1.256	1.338	-1.302
H19	-2.959	0.727	-0.305
H20	-2.557	-0.091	1.049

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		1.5338	2.5396	2.9850	2.5332	1.5336	4.3569	1.1009	1.1036	2.1615	2.1781	3.4999	2.8202	3.3503	2.8124	3.4933	2.1795	2.1623	4.9329	4.5093
C2	1.5338		1.5348	2.5466	2.9520	2.5309	3.8324	2.1773	2.1635	1.1035	1.1008	2.1875	2.1665	2.7869	3.3557	3.9574	3.4897	2.8120	4.5945	4.1180
C3	2.5396	1.5348		1.5331	2.5219	2.9606	2.4570	3.4947	2.8241	2.1626	2.1753	1.0997	1.1056	2.1441	2.7914	3.4777	3.9629	3.3705	3.3545	2.6939
C4	2.9850	2.5466	1.5331		1.5394	2.5541	1.4730	3.9850	3.3966	2.8288	3.4975	2.1596	2.1536	1.1054	2.1563	2.1738	3.5069	2.8327	2.0612	2.0529
C5	2.5332	2.9520	2.5219	1.5394		1.5357	2.5392	3.4905	2.8153	3.3672	3.9524	3.4722	2.7943	2.1518	1.1052	1.1025	2.1788	2.1645	2.7339	2.7509
C6	1.5336	2.5309	2.9606	2.5541	1.5357		3.8885	2.1773	2.1628	2.8128	3.4886	3.9613	3.3682	2.7937	2.1698	2.1827	1.1009	1.1036	4.1633	4.1599
N7	4.3569	3.8324	2.4570	1.4730	2.5392	3.8885		5.4025	4.5662	4.1526	4.6278	2.6531	2.6939	2.0753	2.7704	2.7884	4.7072	4.2033	1.0233	1.0242
H8	1.1009	2.1773	3.4947	3.9850	3.4905	2.1773	5.4025		1.7662	2.4816	2.5201	4.3395	3.8246	4.1702	3.8191	4.3342	2.5215	2.4839	5.9460	5.6030
H9	1.1036	2.1635	2.8241	3.3966	2.8153	2.1628	4.5662	1.7662		3.0696	2.4864	3.8298	2.6556	4.0359	2.6441	3.8191	2.4876	3.0699	5.1918	4.4667
H10	2.1615	1.1035	2.1626	2.8288	3.3672	2.8128	4.1526	2.4816	3.0696		1.7643	2.4947	3.0732	2.6173	4.0401	4.1977	3.8168	2.6440	4.8073	4.6662
H11	2.1781	1.1008	2.1753	3.4975	3.9524	3.4886	4.6278	2.5201	2.4864	1.7643		2.5270	2.4900	3.7886	4.1777	4.9995	4.3313	3.8162	5.4853	4.7956
H12	3.4999	2.1875	1.0997	2.1596	3.4722	3.9613	2.6531	4.3395	3.8298	2.4947	2.5270		1.7684	2.4646	3.7866	4.3074	5.0052	4.1953	3.6001	3.0012
H13	2.8202	2.1665	1.1056	2.1536	2.7943	3.3682	2.6939	3.8246	2.6556	3.0732	2.4900	1.7684		3.0535	2.6085	3.7938	4.1940	4.0472	3.6333	2.4933
H14	3.3503	2.7869	2.1441	1.1054	2.1518	2.7937	2.0753	4.1702	4.0359	2.6173	3.7886	2.4646	3.0535		3.0577	2.4831	3.7966	2.6212	2.3839	2.9347
H15	2.8124	3.3557	2.7914	2.1563	1.1052	2.1698	2.7704	3.8191	2.6441	4.0401	4.1777	3.7866	2.6085	3.0577		1.7698	2.4993	3.0765	3.0473	2.5557
H16	3.4933	3.9574	3.4777	2.1738	1.1025	2.1827	2.7884	4.3342	3.8191	4.1977	4.9995	4.3074	3.7938	2.4831	1.7698		2.5195	2.4940	2.5586	3.0931
H17	2.1795	3.4897	3.9629	3.5069	2.1788	1.1009	4.7072	2.5215	2.4876	3.8168	4.3313	5.0052	4.1940	3.7966	2.4993	2.5195		1.7647	4.8604	4.8574
H18	2.1623	2.8120	3.3705	2.8327	2.1645	1.1036	4.2033	2.4839	3.0699	2.6440	3.8162	4.1953	4.0472	2.6212	3.0765	2.4940	1.7647		4.3741	4.7018
H19	4.9329	4.5945	3.3545	2.0612	2.7339	4.1633	1.0233	5.9460	5.1918	4.8073	5.4853	3.6001	3.6333	2.3839	3.0473	2.5586	4.8604	4.3741		1.6319
H20	4.5093	4.1180	2.6939	2.0529	2.7509	4.1599	1.0242	5.6030	4.4667	4.6662	4.7956	3.0012	2.4933	2.9347	2.5557	3.0931	4.8574	4.7018	1.6319

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.710	C1	C2	H10	109.000
C1	C2	H11	110.452	C1	C6	C5	111.249
C1	C6	H17	110.568	C1	C6	H18	109.065
C2	C1	C6	111.200	C2	C1	H8	110.385
C2	C1	H9	109.147	C2	C3	C4	112.215
C2	C3	H12	111.188	C2	C3	H13	109.199
C3	C2	H10	109.020	C3	C2	H11	110.160
C3	C4	C5	110.330	C3	C4	N7	109.619
C3	C4	H14	107.592	C4	C3	H12	109.111
C4	C3	H13	108.312	C4	C5	C6	112.319
C4	C5	H15	108.125	C4	C5	H16	109.629
C4	N7	H19	110.006	C4	N7	H20	109.269
C5	C4	N7	114.879	C5	C4	H14	107.770
C5	C6	H17	110.367	C5	C6	H18	109.095
C6	C1	H8	110.393	C6	C1	H9	109.105
C6	C5	H15	109.412	C6	C5	H16	110.582
N7	C4	H14	106.317	H8	C1	H9	106.481
H10	C2	H11	106.335	H12	C3	H13	106.619
H15	C5	H16	106.579	H17	C6	H18	106.357
H19	N7	H20	105.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	C	-0.105
3	C	-0.125
4	C	0.092
5	C	-0.127
6	C	-0.108
7	N	-0.319
8	H	0.058
9	H	0.044
10	H	0.047
11	H	0.059
12	H	0.070
13	H	0.036
14	H	0.044
15	H	0.036
16	H	0.047
17	H	0.058
18	H	0.046
19	H	0.126
20	H	0.119

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

	x	y	z	Total
	0.577	0.981	0.436	1.219
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.495	-3.665	-1.531
y	-3.665	-46.851	-0.721
z	-1.531	-0.721	-44.979

Traceless
	x	y	z
x	-2.580	-3.665	-1.531
y	-3.665	-0.113	-0.721
z	-1.531	-0.721	2.694

Polar
3z²-r²	5.388
x²-y²	-1.645
xy	-3.665
xz	-1.531
yz	-0.721

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

	x	y	z
x	13.466	-0.114	-0.129
y	-0.114	12.275	-0.030
z	-0.129	-0.030	10.761

<r²> (average value of r²) Å²

<r²>	234.199
(<r²>)^1/2	15.304

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)