CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVQZ

	hartrees
Energy at 0K	-289.353484
Energy at 298.15K	-289.370341
HF Energy	-289.353484
Nuclear repulsion energy	331.565007

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/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3790	3443	0.97
2	A	3712	3372	0.62
3	A	3203	2910	65.14
4	A	3188	2896	125.77
5	A	3183	2892	86.24
6	A	3180	2889	71.96
7	A	3170	2880	80.78
8	A	3142	2855	94.18
9	A	3137	2850	9.78
10	A	3135	2848	12.16
11	A	3133	2846	6.32
12	A	3124	2837	15.63
13	A	3120	2834	10.60
14	A	1790	1626	35.12
15	A	1633	1483	1.50
16	A	1616	1468	7.71
17	A	1614	1466	4.46
18	A	1610	1463	1.18
19	A	1604	1457	0.16
20	A	1553	1411	6.99
21	A	1512	1374	4.06
22	A	1510	1372	0.84
23	A	1503	1366	1.32
24	A	1492	1355	0.48
25	A	1482	1346	1.76
26	A	1452	1319	0.93
27	A	1406	1277	0.85
28	A	1389	1262	2.44
29	A	1387	1260	0.85
30	A	1326	1205	4.19
31	A	1297	1178	1.77
32	A	1218	1107	18.84
33	A	1202	1092	5.72
34	A	1163	1056	0.05
35	A	1150	1045	1.67
36	A	1120	1018	8.47
37	A	1104	1003	1.01
38	A	1059	962	2.80
39	A	1001	910	6.27
40	A	973	884	61.88
41	A	949	862	1.78
42	A	919	835	96.58
43	A	901	818	10.08
44	A	853	775	0.90
45	A	834	758	4.01
46	A	590	536	0.99
47	A	491	446	1.00
48	A	482	438	1.73
49	A	436	396	0.22
50	A	367	334	10.82
51	A	354	321	0.75
52	A	265	241	28.77
53	A	238	216	10.16
54	A	169	154	0.32

Unscaled Zero Point Vibrational Energy (zpe) 43615.8 cm^-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 39620.6 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/cc-pVQZ

A	B	C
0.14314	0.07407	0.05371

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

Geometric Data calculated at HF/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.876	0.016	0.285
C2	1.180	-1.248	-0.214
C3	-0.302	-1.265	0.158
C4	-1.030	-0.014	-0.327
C5	-0.324	1.248	0.178
C6	1.156	1.272	-0.202
N7	-2.435	-0.096	0.035
H8	2.910	0.028	-0.039
H9	1.892	0.012	1.372
H10	1.278	-1.307	-1.295
H11	1.670	-2.128	0.187
H12	-0.789	-2.141	-0.252
H13	-0.401	-1.330	1.240
H14	-0.990	-0.008	-1.413
H15	-0.420	1.291	1.261
H16	-0.826	2.127	-0.214
H17	1.629	2.159	0.204
H18	1.248	1.340	-1.283
H19	-2.945	0.689	-0.310
H20	-2.550	-0.112	1.027

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	2.5295	2.9692	2.5229	1.5271	4.3195	1.0843	1.0871	2.1458	2.1569	3.4699	2.8119	3.3309	2.8016	3.4645	2.1580	2.1464	4.9035	4.4894
C2	1.5272		1.5277	2.5336	2.9404	2.5205	3.8030	2.1567	2.1473	1.0870	1.0841	2.1619	2.1492	2.7724	3.3447	3.9266	3.4620	2.8017	4.5586	4.0925
C3	2.5295	1.5277		1.5260	2.5128	2.9477	2.4362	3.4676	2.8136	2.1463	2.1529	1.0827	1.0887	2.1264	2.7869	3.4522	3.9311	3.3561	3.3204	2.6726
C4	2.9692	2.5336	1.5260		1.5316	2.5389	1.4538	3.9504	3.3796	2.8165	3.4675	2.1412	2.1406	1.0869	2.1443	2.1538	3.4749	2.8171	2.0405	2.0384
C5	2.5229	2.9404	2.5128	1.5316		1.5278	2.5066	3.4632	2.8038	3.3557	3.9212	3.4470	2.7893	2.1333	1.0883	1.0857	2.1555	2.1478	2.7240	2.7433
C6	1.5271	2.5205	2.9477	2.5389	1.5278		3.8499	2.1568	2.1464	2.8033	3.4610	3.9279	3.3576	2.7762	2.1506	2.1586	1.0842	1.0871	4.1433	4.1424
N7	4.3195	3.8030	2.4362	1.4538	2.5066	3.8499		5.3472	4.5300	4.1262	4.5839	2.6413	2.6674	2.0482	2.7362	2.7550	4.6511	4.1671	0.9976	0.9985
H8	1.0843	2.1567	3.4676	3.9504	3.4632	2.1568	5.3472		1.7410	2.4534	2.4975	4.2927	3.8003	4.1347	3.7921	4.2891	2.4981	2.4561	5.8984	5.5653
H9	1.0871	2.1473	2.8136	3.3796	2.8038	2.1464	4.5300	1.7410		3.0380	2.4569	3.8024	2.6599	4.0076	2.6446	3.7914	2.4582	3.0381	5.1654	4.4570
H10	2.1458	1.0870	2.1463	2.8165	3.3557	2.8033	4.1262	2.4534	3.0380		1.7391	2.4603	3.0403	2.6163	4.0209	4.1697	3.7920	2.6473	4.7737	4.6342
H11	2.1569	1.0841	2.1529	3.4675	3.9212	3.4610	4.5839	2.4975	2.4569	1.7391		2.4980	2.4566	3.7595	4.1497	4.9499	4.2875	3.7911	5.4303	4.7526
H12	3.4699	2.1619	1.0827	2.1412	3.4470	3.9279	2.6413	4.2927	3.8024	2.4603	2.4980		1.7419	2.4365	3.7690	4.2678	4.9538	4.1624	3.5583	2.9762
H13	2.8119	2.1492	1.0887	2.1406	2.7893	3.3576	2.6674	3.8003	2.6599	3.0403	2.4566	1.7419		3.0223	2.6220	3.7745	4.1678	4.0269	3.5993	2.4802
H14	3.3309	2.7724	2.1264	1.0869	2.1333	2.7762	2.0482	4.1347	4.0076	2.6163	3.7595	2.4365	3.0223		3.0270	2.4538	3.7640	2.6154	2.3505	2.8983
H15	2.8016	3.3447	2.7869	2.1443	1.0883	2.1506	2.7362	3.7921	2.6446	4.0209	4.1497	3.7690	2.6220	3.0270		1.7430	2.4642	3.0426	3.0340	2.5613
H16	3.4645	3.9266	3.4522	2.1538	1.0857	2.1586	2.7550	4.2891	3.7914	4.1697	4.9499	4.2678	3.7745	2.4538	1.7430		2.4912	2.4624	2.5621	3.0860
H17	2.1580	3.4620	3.9311	3.4749	2.1555	1.0842	4.6511	2.4981	2.4582	3.7920	4.2875	4.9538	4.1678	3.7640	2.4642	2.4912		1.7395	4.8320	4.8274
H18	2.1464	2.8017	3.3561	2.8171	2.1478	1.0871	4.1671	2.4561	3.0381	2.6473	3.7911	4.1624	4.0269	2.6154	3.0426	2.4624	1.7395		4.3530	4.6766
H19	4.9035	4.5586	3.3204	2.0405	2.7240	4.1433	0.9976	5.8984	5.1654	4.7737	5.4303	3.5583	3.5993	2.3505	3.0340	2.5621	4.8320	4.3530		1.6079
H20	4.4894	4.0925	2.6726	2.0384	2.7433	4.1424	0.9985	5.5653	4.4570	4.6342	4.7526	2.9762	2.4802	2.8983	2.5613	3.0860	4.8274	4.6766	1.6079

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.788	C1	C2	H10	109.172
C1	C2	H11	110.223	C1	C6	C5	111.353
C1	C6	H17	110.316	C1	C6	H18	109.223
C2	C1	C6	111.223	C2	C1	H8	110.188
C2	C1	H9	109.282	C2	C3	C4	112.129
C2	C3	H12	110.670	C2	C3	H13	109.307
C3	C2	H10	109.182	C3	C2	H11	109.872
C3	C4	C5	110.535	C3	C4	N7	109.657
C3	C4	H14	107.747	C4	C3	H12	109.138
C4	C3	H13	108.750	C4	C5	C6	112.169
C4	C5	H15	108.683	C4	C5	H16	109.575
C4	N7	H19	111.328	C4	N7	H20	111.084
C5	C4	N7	114.171	C5	C4	H14	107.903
C5	C6	H17	110.062	C5	C6	H18	109.284
C6	C1	H8	110.211	C6	C1	H9	109.223
C6	C5	H15	109.432	C6	C5	H16	110.215
N7	C4	H14	106.546	H8	C1	H9	106.594
H10	C2	H11	106.451	H12	C3	H13	106.680
H15	C5	H16	106.599	H17	C6	H18	106.472
H19	N7	H20	107.322

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.160
2	C	-0.153
3	C	-0.166
4	C	0.086
5	C	-0.145
6	C	-0.165
7	N	-0.430
8	H	0.098
9	H	0.061
10	H	0.062
11	H	0.098
12	H	0.113
13	H	0.050
14	H	0.096
15	H	0.050
16	H	0.080
17	H	0.098
18	H	0.061
19	H	0.135
20	H	0.133

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

	x	y	z	Total
	0.580	1.044	0.433	1.270
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.389	-3.793	-1.492
y	-3.793	-46.712	-0.732
z	-1.492	-0.732	-44.457

Traceless
	x	y	z
x	-2.804	-3.793	-1.492
y	-3.793	-0.290	-0.732
z	-1.492	-0.732	3.094

Polar
3z²-r²	6.188
x²-y²	-1.676
xy	-3.793
xz	-1.492
yz	-0.732

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

	x	y	z
x	11.908	-0.080	-0.093
y	-0.080	10.992	-0.032
z	-0.093	-0.032	9.740

<r²> (average value of r²) Å²

<r²>	231.522
(<r²>)^1/2	15.216

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: HF/cc-pVQZ

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/cc-pVQZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)