CCCBDB calculation results Page

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

Energy calculated at SVWN/cc-pVQZ

	hartrees
Energy at 0K	-289.768776
Energy at 298.15K	-289.784943
HF Energy	-289.768776
Nuclear repulsion energy	333.521587

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 SVWN/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3485	3485	1.22
2	A	3399	3399	0.82
3	A	3009	3009	21.46
4	A	3004	3004	30.39
5	A	3002	3002	33.70
6	A	3001	3001	34.81
7	A	2983	2983	40.67
8	A	2946	2946	54.51
9	A	2940	2940	8.00
10	A	2932	2932	20.31
11	A	2924	2924	41.08
12	A	2914	2914	13.94
13	A	2898	2898	1.98
14	A	1572	1572	37.96
15	A	1418	1418	4.06
16	A	1405	1405	22.20
17	A	1402	1402	8.15
18	A	1401	1401	3.92
19	A	1392	1392	3.56
20	A	1359	1359	7.24
21	A	1326	1326	2.05
22	A	1320	1320	2.23
23	A	1318	1318	3.96
24	A	1309	1309	1.43
25	A	1294	1294	1.05
26	A	1273	1273	0.59
27	A	1248	1248	0.22
28	A	1236	1236	0.89
29	A	1232	1232	2.36
30	A	1183	1183	3.15
31	A	1159	1159	1.89
32	A	1131	1131	7.69
33	A	1114	1114	1.97
34	A	1059	1059	1.57
35	A	1031	1031	2.19
36	A	1028	1028	0.02
37	A	1021	1021	0.62
38	A	972	972	1.56
39	A	924	924	9.97
40	A	874	874	3.47
41	A	869	869	8.20
42	A	844	844	16.48
43	A	802	802	123.48
44	A	781	781	28.11
45	A	761	761	0.98
46	A	534	534	1.76
47	A	447	447	1.11
48	A	439	439	2.94
49	A	397	397	0.14
50	A	333	333	10.56
51	A	324	324	2.28
52	A	242	242	15.37
53	A	213	213	18.61
54	A	157	157	0.55

Unscaled Zero Point Vibrational Energy (zpe) 39790.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 39790.5 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 SVWN/cc-pVQZ

A	B	C
0.14561	0.07537	0.05487

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

Geometric Data calculated at SVWN/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.852	0.009	0.289
C2	1.161	-1.236	-0.215
C3	-0.303	-1.243	0.154
C4	-1.017	-0.006	-0.330
C5	-0.311	1.233	0.181
C6	1.150	1.253	-0.203
N7	-2.413	-0.093	0.023
H8	2.910	0.014	-0.014
H9	1.844	0.005	1.394
H10	1.253	-1.277	-1.315
H11	1.658	-2.140	0.170
H12	-0.818	-2.133	-0.238
H13	-0.404	-1.281	1.257
H14	-0.956	0.002	-1.437
H15	-0.406	1.242	1.284
H16	-0.831	2.133	-0.188
H17	1.642	2.158	0.183
H18	1.233	1.300	-1.304
H19	-2.914	0.756	-0.247
H20	-2.510	-0.186	1.037

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		1.5106	2.4967	2.9359	2.4880	1.5104	4.2751	1.1005	1.1051	2.1413	2.1607	3.4637	2.7731	3.2966	2.7586	3.4551	2.1621	2.1419	4.8544	4.4305
C2	1.5106		1.5104	2.5043	2.9017	2.4886	3.7602	2.1594	2.1435	1.1048	1.1003	2.1731	2.1488	2.7402	3.2929	3.9138	3.4512	2.7609	4.5361	4.0185
C3	2.4967	1.5104		1.5082	2.4764	2.9104	2.4067	3.4550	2.7758	2.1411	2.1562	1.1002	1.1080	2.1233	2.7319	3.4340	3.9185	3.3099	3.3127	2.6013
C4	2.9359	2.5043	1.5082		1.5153	2.5100	1.4423	3.9403	3.3408	2.7821	3.4578	2.1378	2.1263	1.1084	2.1302	2.1519	3.4670	2.7783	2.0458	2.0325
C5	2.4880	2.9017	2.4764	1.5153		1.5110	2.4903	3.4495	2.7613	3.3141	3.9050	3.4294	2.7361	2.1330	1.1069	1.1026	2.1609	2.1431	2.6810	2.7540
C6	1.5104	2.4886	2.9104	2.5100	1.5110		3.8157	2.1600	2.1422	2.7649	3.4500	3.9162	3.3112	2.7432	2.1522	2.1681	1.1004	1.1051	4.0950	4.1241
N7	4.2751	3.7602	2.4067	1.4423	2.4903	3.8157		5.3246	4.4736	4.0787	4.5587	2.6026	2.6407	2.0646	2.7205	2.7387	4.6407	4.1225	1.0218	1.0234
H8	1.1005	2.1594	3.4550	3.9403	3.4495	2.1600	5.3246		1.7665	2.4707	2.4984	4.3083	3.7782	4.1199	3.7668	4.3028	2.4988	2.4756	5.8760	5.5250
H9	1.1051	2.1435	2.7758	3.3408	2.7613	2.1422	4.4736	1.7665		3.0545	2.4762	3.7841	2.5927	3.9819	2.5702	3.7664	2.4791	3.0546	5.0890	4.3728
H10	2.1413	1.1048	2.1411	2.7821	3.3141	2.7649	4.0787	2.4707	3.0545		1.7641	2.4868	3.0598	2.5557	3.9814	4.1522	3.7676	2.5768	4.7581	4.5703
H11	2.1607	1.1003	2.1562	3.4578	3.9050	3.4500	4.5587	2.4984	2.4762	1.7641		2.5092	2.4837	3.7414	4.1153	4.9571	4.2979	3.7658	5.4275	4.6839
H12	3.4637	2.1731	1.1002	2.1378	3.4294	3.9162	2.6026	4.3083	3.7841	2.4868	2.5092		1.7703	2.4520	3.7251	4.2658	4.9641	4.1385	3.5689	2.8772
H13	2.7731	2.1488	1.1080	2.1263	2.7361	3.3112	2.6407	3.7782	2.5927	3.0598	2.4837	1.7703		3.0346	2.5231	3.7312	4.1429	3.9872	3.5657	2.3841
H14	3.2966	2.7402	2.1233	1.1084	2.1330	2.7432	2.0646	4.1199	3.9819	2.5557	3.7414	2.4520	3.0346		3.0403	2.4735	3.7450	2.5488	2.4120	2.9279
H15	2.7586	3.2929	2.7319	2.1302	1.1069	2.1522	2.7205	3.7668	2.5702	3.9814	4.1153	3.7251	2.5231	3.0403		1.7714	2.4986	3.0635	2.9785	2.5552
H16	3.4551	3.9138	3.4340	2.1519	1.1026	2.1681	2.7387	4.3028	3.7664	4.1522	4.9571	4.2658	3.7312	2.4735	1.7714		2.5005	2.4900	2.4979	3.1141
H17	2.1621	3.4512	3.9185	3.4670	2.1609	1.1004	4.6407	2.4988	2.4791	3.7676	4.2979	4.9641	4.1429	3.7450	2.4986	2.5005		1.7649	4.7863	4.8441
H18	2.1419	2.7609	3.3099	2.7783	2.1431	1.1051	4.1225	2.4756	3.0546	2.5768	3.7658	4.1385	3.9872	2.5488	3.0635	2.4900	1.7649		4.3142	4.6586
H19	4.8544	4.5361	3.3127	2.0458	2.6810	4.0950	1.0218	5.8760	5.0890	4.7581	5.4275	3.5689	3.5657	2.4120	2.9785	2.4979	4.7863	4.3142		1.6435
H20	4.4305	4.0185	2.6013	2.0325	2.7540	4.1241	1.0234	5.5250	4.3728	4.5703	4.6839	2.8772	2.3841	2.9279	2.5552	3.1141	4.8441	4.6586	1.6435

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.471	C1	C2	H10	108.928
C1	C2	H11	110.715	C1	C6	C5	110.861
C1	C6	H17	110.842	C1	C6	H18	108.973
C2	C1	C6	110.928	C2	C1	H8	110.604
C2	C1	H9	109.078	C2	C3	C4	112.119
C2	C3	H12	111.737	C2	C3	H13	109.343
C3	C2	H10	108.925	C3	C2	H11	110.374
C3	C4	C5	109.977	C3	C4	N7	109.284
C3	C4	H14	107.497	C4	C3	H12	109.080
C4	C3	H13	107.747	C4	C5	C6	112.073
C4	C5	H15	107.634	C4	C5	H16	109.565
C4	N7	H19	111.097	C4	N7	H20	109.870
C5	C4	N7	114.682	C5	C4	H14	107.767
C5	C6	H17	110.698	C5	C6	H18	109.023
C6	C1	H8	110.668	C6	C1	H9	108.998
C6	C5	H15	109.625	C6	C5	H16	111.144
N7	C4	H14	107.358	H8	C1	H9	106.437
H10	C2	H11	106.265	H12	C3	H13	106.589
H15	C5	H16	106.589	H17	C6	H18	106.308
H19	N7	H20	106.947

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.202
2	C	-0.195
3	C	-0.188
4	C	-0.031
5	C	-0.177
6	C	-0.210
7	N	-0.335
8	H	0.113
9	H	0.088
10	H	0.088
11	H	0.115
12	H	0.119
13	H	0.069
14	H	0.111
15	H	0.074
16	H	0.093
17	H	0.114
18	H	0.087
19	H	0.136
20	H	0.129

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

	x	y	z	Total
	0.593	0.932	0.486	1.206
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.241	-3.517	-1.711
y	-3.517	-46.630	-0.840
z	-1.711	-0.840	-45.166

Traceless
	x	y	z
x	-2.343	-3.517	-1.711
y	-3.517	0.074	-0.840
z	-1.711	-0.840	2.270

Polar
3z²-r²	4.539
x²-y²	-1.611
xy	-3.517
xz	-1.711
yz	-0.840

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

	x	y	z
x	13.513	-0.095	-0.158
y	-0.095	12.421	-0.005
z	-0.158	-0.005	11.053

<r²> (average value of r²) Å²

<r²>	228.139
(<r²>)^1/2	15.104

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: SVWN/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: SVWN/cc-pVQZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)