CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-289.343083
Energy at 298.15K	-289.359926
HF Energy	-289.343083
Nuclear repulsion energy	331.485189

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3439	0.76
2	A	3716	3368	0.35
3	A	3206	2906	66.43
4	A	3191	2892	126.84
5	A	3186	2888	84.67
6	A	3183	2885	71.57
7	A	3173	2876	81.32
8	A	3145	2851	92.56
9	A	3140	2846	9.76
10	A	3138	2844	12.58
11	A	3136	2842	6.55
12	A	3126	2834	16.13
13	A	3123	2830	10.64
14	A	1790	1622	34.49
15	A	1632	1480	1.52
16	A	1616	1465	7.88
17	A	1614	1463	4.42
18	A	1610	1460	1.16
19	A	1604	1454	0.15
20	A	1553	1408	6.98
21	A	1512	1370	4.13
22	A	1510	1368	0.82
23	A	1503	1362	1.32
24	A	1491	1352	0.42
25	A	1482	1343	1.69
26	A	1452	1316	1.00
27	A	1405	1274	0.83
28	A	1389	1259	2.37
29	A	1387	1257	0.88
30	A	1326	1202	4.25
31	A	1297	1176	1.81
32	A	1218	1104	18.72
33	A	1202	1089	5.75
34	A	1163	1054	0.04
35	A	1151	1043	1.74
36	A	1120	1016	8.56
37	A	1104	1001	1.04
38	A	1059	960	2.78
39	A	1002	908	6.41
40	A	974	883	63.14
41	A	949	860	1.87
42	A	920	834	96.64
43	A	901	816	10.42
44	A	854	774	0.90
45	A	834	756	4.06
46	A	590	535	1.00
47	A	490	445	0.98
48	A	482	437	1.70
49	A	436	395	0.23
50	A	367	333	10.89
51	A	354	321	0.76
52	A	265	241	29.66
53	A	238	215	10.20
54	A	169	153	0.31

Unscaled Zero Point Vibrational Energy (zpe) 43634.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 39550.7 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 HF/Def2TZVPP

A	B	C
0.14307	0.07404	0.05368

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.875	0.022	0.287
C2	1.187	-1.246	-0.214
C3	-0.294	-1.267	0.159
C4	-1.028	-0.019	-0.326
C5	-0.329	1.246	0.178
C6	1.150	1.274	-0.204
N7	-2.440	-0.104	0.032
H8	2.912	0.039	-0.030
H9	1.884	0.019	1.374
H10	1.281	-1.297	-1.296
H11	1.684	-2.126	0.178
H12	-0.780	-2.147	-0.242
H13	-0.388	-1.327	1.242
H14	-0.988	-0.012	-1.412
H15	-0.422	1.287	1.261
H16	-0.835	2.126	-0.209
H17	1.621	2.166	0.194
H18	1.238	1.336	-1.286
H19	-2.938	0.695	-0.304
H20	-2.548	-0.096	1.026

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		1.5272	2.5264	2.9669	2.5231	1.5273	4.3244	1.0844	1.0871	2.1444	2.1591	3.4692	2.8026	3.3287	2.7974	3.4660	2.1604	2.1455	4.8953	4.4855
C2	1.5272		1.5274	2.5342	2.9429	2.5200	3.8105	2.1584	2.1463	1.0870	1.0842	2.1640	2.1469	2.7719	3.3439	3.9312	3.4631	2.7957	4.5593	4.0997
C3	2.5264	1.5274		1.5272	2.5138	2.9454	2.4446	3.4667	2.8055	2.1450	2.1561	1.0825	1.0888	2.1273	2.7850	3.4555	3.9313	3.3488	3.3248	2.6837
C4	2.9669	2.5342	1.5272		1.5306	2.5356	1.4596	3.9511	3.3716	2.8122	3.4707	2.1442	2.1401	1.0870	2.1431	2.1565	3.4729	2.8096	2.0393	2.0359
C5	2.5231	2.9429	2.5138	1.5306		1.5276	2.5103	3.4647	2.7988	3.3519	3.9269	3.4489	2.7853	2.1322	1.0885	1.0859	2.1563	2.1463	2.7100	2.7286
C6	1.5273	2.5200	2.9454	2.5356	1.5276		3.8528	2.1588	2.1456	2.7968	3.4624	3.9283	3.3500	2.7720	2.1491	2.1601	1.0842	1.0870	4.1301	4.1309
N7	4.3244	3.8105	2.4446	1.4596	2.5103	3.8528		5.3542	4.5290	4.1279	4.5953	2.6469	2.6780	2.0506	2.7421	2.7578	4.6555	4.1645	0.9991	1.0001
H8	1.0844	2.1584	3.4667	3.9511	3.4647	2.1588	5.3542		1.7401	2.4587	2.4969	4.2957	3.7912	4.1373	3.7870	4.2927	2.4981	2.4617	5.8929	5.5624
H9	1.0871	2.1463	2.8055	3.3716	2.7988	2.1456	4.5290	1.7401		3.0368	2.4630	3.7946	2.6437	4.0009	2.6341	3.7864	2.4640	3.0372	5.1499	4.4465
H10	2.1444	1.0870	2.1450	2.8122	3.3519	2.7968	4.1279	2.4587	3.0368		1.7383	2.4665	3.0384	2.6102	4.0153	4.1688	3.7853	2.6340	4.7704	4.6367
H11	2.1591	1.0842	2.1561	3.4707	3.9269	3.4624	4.5953	2.4969	2.4630	1.7383		2.4998	2.4623	3.7592	4.1538	4.9567	4.2918	3.7849	5.4358	4.7690
H12	3.4692	2.1640	1.0825	2.1442	3.4489	3.9283	2.6469	4.2957	3.7946	2.4665	2.4998		1.7409	2.4432	3.7661	4.2734	4.9557	4.1591	3.5687	2.9899
H13	2.8026	2.1469	1.0888	2.1401	2.7853	3.3500	2.6780	3.7912	2.6437	3.0384	2.4623	1.7409		3.0223	2.6143	3.7718	4.1637	4.0161	3.6027	2.4950
H14	3.3287	2.7719	2.1273	1.0870	2.1322	2.7720	2.0506	4.1373	4.0009	2.6102	3.7592	2.4432	3.0223		3.0261	2.4583	3.7590	2.6058	2.3523	2.8962
H15	2.7974	3.3439	2.7850	2.1431	1.0885	2.1491	2.7421	3.7870	2.6341	4.0153	4.1538	3.7661	2.6143	3.0261		1.7424	2.4673	3.0409	3.0219	2.5470
H16	3.4660	3.9312	3.4555	2.1565	1.0859	2.1601	2.7578	4.2927	3.7864	4.1688	4.9567	4.2734	3.7718	2.4583	1.7424		2.4895	2.4662	2.5456	3.0653
H17	2.1604	3.4631	3.9313	3.4729	2.1563	1.0842	4.6555	2.4981	2.4640	3.7853	4.2918	4.9557	4.1637	3.7590	2.4673	2.4895		1.7386	4.8167	4.8157
H18	2.1455	2.7957	3.3488	2.8096	2.1463	1.0870	4.1645	2.4617	3.0372	2.6340	3.7849	4.1591	4.0161	2.6058	3.0409	2.4662	1.7386		4.3382	4.6618
H19	4.8953	4.5593	3.3248	2.0393	2.7100	4.1301	0.9991	5.8929	5.1499	4.7704	5.4358	3.5687	3.6027	2.3523	3.0219	2.5456	4.8167	4.3382		1.5959
H20	4.4855	4.0997	2.6837	2.0359	2.7286	4.1309	1.0001	5.5624	4.4465	4.6367	4.7690	2.9899	2.4950	2.8962	2.5470	3.0653	4.8157	4.6618	1.5959

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.605	C1	C2	H10	109.073
C1	C2	H11	110.393	C1	C6	C5	111.361
C1	C6	H17	110.482	C1	C6	H18	109.139
C2	C1	C6	111.178	C2	C1	H8	110.324
C2	C1	H9	109.208	C2	C3	C4	112.120
C2	C3	H12	110.868	C2	C3	H13	109.146
C3	C2	H10	109.101	C3	C2	H11	110.139
C3	C4	C5	110.585	C3	C4	N7	109.843
C3	C4	H14	107.735	C4	C3	H12	109.311
C4	C3	H13	108.625	C4	C5	C6	112.015
C4	C5	H15	108.645	C4	C5	H16	109.839
C4	N7	H19	110.685	C4	N7	H20	110.334
C5	C4	N7	114.154	C5	C4	H14	107.882
C5	C6	H17	110.136	C5	C6	H18	109.179
C6	C1	H8	110.349	C6	C1	H9	109.142
C6	C5	H15	109.324	C6	C5	H16	110.336
N7	C4	H14	106.344	H8	C1	H9	106.516
H10	C2	H11	106.378	H12	C3	H13	106.594
H15	C5	H16	106.513	H17	C6	H18	106.406
H19	N7	H20	105.937

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.080
2	C	-0.087
3	C	-0.117
4	C	0.218
5	C	-0.125
6	C	-0.089
7	N	-0.408
8	H	0.055
9	H	0.031
10	H	0.034
11	H	0.051
12	H	0.066
13	H	0.024
14	H	0.024
15	H	0.025
16	H	0.042
17	H	0.051
18	H	0.033
19	H	0.127
20	H	0.125

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

	x	y	z	Total
	0.567	1.053	0.442	1.275
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.363	-3.822	-1.520
y	-3.822	-46.712	-0.727
z	-1.520	-0.727	-44.472

Traceless
	x	y	z
x	-2.771	-3.822	-1.520
y	-3.822	-0.295	-0.727
z	-1.520	-0.727	3.066

Polar
3z²-r²	6.131
x²-y²	-1.651
xy	-3.822
xz	-1.520
yz	-0.727

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

	x	y	z
x	11.783	-0.099	-0.093
y	-0.099	10.867	-0.049
z	-0.093	-0.049	9.679

<r²> (average value of r²) Å²

<r²>	231.606
(<r²>)^1/2	15.219

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)