CCCBDB calculation results Page

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

Energy calculated at SVWN/cc-pVTZ

	hartrees
Energy at 0K	-289.746693
Energy at 298.15K	-289.762881
HF Energy	-289.746693
Nuclear repulsion energy	333.450372

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3481	3447	0.52
2	A	3393	3360	0.74
3	A	3009	2980	21.68
4	A	3004	2975	31.48
5	A	3003	2973	34.19
6	A	3001	2972	34.37
7	A	2982	2953	41.67
8	A	2945	2917	55.50
9	A	2940	2911	8.01
10	A	2931	2903	19.39
11	A	2923	2895	43.29
12	A	2913	2885	13.52
13	A	2897	2869	2.12
14	A	1572	1557	36.57
15	A	1419	1405	3.96
16	A	1406	1392	22.80
17	A	1402	1389	7.59
18	A	1401	1388	4.61
19	A	1393	1379	3.19
20	A	1361	1348	6.60
21	A	1327	1314	1.95
22	A	1320	1308	2.14
23	A	1319	1306	4.29
24	A	1309	1297	1.44
25	A	1295	1282	1.28
26	A	1273	1260	0.76
27	A	1249	1237	0.26
28	A	1236	1224	0.88
29	A	1232	1220	2.55
30	A	1183	1172	3.53
31	A	1160	1148	1.36
32	A	1131	1120	7.13
33	A	1115	1104	2.32
34	A	1060	1050	1.75
35	A	1031	1021	2.53
36	A	1028	1018	0.01
37	A	1022	1012	0.41
38	A	972	962	1.51
39	A	924	915	12.22
40	A	874	866	5.34
41	A	869	861	9.18
42	A	845	837	24.32
43	A	812	804	133.60
44	A	782	775	13.07
45	A	761	753	0.43
46	A	534	528	1.73
47	A	446	442	1.11
48	A	439	435	2.78
49	A	397	393	0.14
50	A	333	330	10.76
51	A	324	320	2.31
52	A	245	242	17.12
53	A	214	212	16.91
54	A	157	156	0.45

Unscaled Zero Point Vibrational Energy (zpe) 39796.4 cm^-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 39410.3 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 SVWN/cc-pVTZ

A	B	C
0.14555	0.07535	0.05485

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

Geometric Data calculated at SVWN/cc-pVTZ

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	0.155
C4	-1.018	-0.007	-0.331
C5	-0.311	1.233	0.180
C6	1.150	1.253	-0.203
N7	-2.414	-0.095	0.023
H8	2.911	0.015	-0.014
H9	1.843	0.005	1.395
H10	1.253	-1.277	-1.316
H11	1.659	-2.140	0.169
H12	-0.820	-2.133	-0.236
H13	-0.403	-1.279	1.259
H14	-0.956	0.000	-1.438
H15	-0.407	1.242	1.284
H16	-0.832	2.133	-0.188
H17	1.642	2.159	0.184
H18	1.234	1.301	-1.304
H19	-2.910	0.758	-0.248
H20	-2.504	-0.174	1.040

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		1.5109	2.4966	2.9362	2.4882	1.5106	4.2762	1.1012	1.1058	2.1421	2.1614	3.4650	2.7721	3.2971	2.7595	3.4561	2.1629	2.1425	4.8508	4.4249
C2	1.5109		1.5105	2.5045	2.9020	2.4894	3.7609	2.1603	2.1440	1.1055	1.1010	2.1748	2.1493	2.7402	3.2937	3.9149	3.4525	2.7619	4.5337	4.0175
C3	2.4966	1.5105		1.5083	2.4763	2.9108	2.4070	3.4557	2.7754	2.1417	2.1573	1.1008	1.1088	2.1238	2.7317	3.4348	3.9195	3.3110	3.3112	2.6022
C4	2.9362	2.5045	1.5083		1.5154	2.5108	1.4433	3.9415	3.3412	2.7820	3.4589	2.1379	2.1265	1.1091	2.1303	2.1528	3.4686	2.7795	2.0428	2.0293
C5	2.4882	2.9020	2.4763	1.5154		1.5112	2.4918	3.4504	2.7619	3.3141	3.9063	3.4298	2.7351	2.1338	1.1077	1.1033	2.1621	2.1436	2.6761	2.7441
C6	1.5106	2.4894	2.9108	2.5108	1.5112		3.8176	2.1608	2.1428	2.7656	3.4512	3.9180	3.3104	2.7446	2.1530	2.1690	1.1011	1.1058	4.0907	4.1159
N7	4.2762	3.7609	2.4070	1.4433	2.4918	3.8176		5.3265	4.4745	4.0791	4.5602	2.6012	2.6413	2.0662	2.7212	2.7407	4.6434	4.1249	1.0230	1.0247
H8	1.1012	2.1603	3.4557	3.9415	3.4504	2.1608	5.3265		1.7675	2.4721	2.4990	4.3107	3.7780	4.1211	3.7683	4.3045	2.4996	2.4766	5.8730	5.5203
H9	1.1058	2.1440	2.7754	3.3412	2.7619	2.1428	4.4745	1.7675		3.0559	2.4773	3.7846	2.5906	3.9829	2.5709	3.7677	2.4799	3.0558	5.0856	4.3660
H10	2.1421	1.1055	2.1417	2.7820	3.3141	2.7656	4.0791	2.4721	3.0559		1.7652	2.4895	3.0611	2.5547	3.9822	4.1527	3.7690	2.5774	4.7552	4.5701
H11	2.1614	1.1010	2.1573	3.4589	3.9063	3.4512	4.5602	2.4990	2.4773	1.7652		2.5113	2.4856	3.7420	4.1171	4.9592	4.2995	3.7672	5.4266	4.6856
H12	3.4650	2.1748	1.1008	2.1379	3.4298	3.9180	2.6012	4.3107	3.7846	2.4895	2.5113		1.7712	2.4529	3.7247	4.2669	4.9663	4.1413	3.5680	2.8817
H13	2.7721	2.1493	1.1088	2.1265	2.7351	3.3104	2.6413	3.7780	2.5906	3.0611	2.4856	1.7712		3.0356	2.5212	3.7311	4.1423	3.9876	3.5647	2.3843
H14	3.2971	2.7402	2.1238	1.1091	2.1338	2.7446	2.0662	4.1211	3.9829	2.5547	3.7420	2.4529	3.0356		3.0415	2.4751	3.7473	2.5502	2.4098	2.9274
H15	2.7595	3.2937	2.7317	2.1303	1.1077	2.1530	2.7212	3.7683	2.5709	3.9822	4.1171	3.7247	2.5212	3.0415		1.7724	2.5002	3.0648	2.9741	2.5426
H16	3.4561	3.9149	3.4348	2.1528	1.1033	2.1690	2.7407	4.3045	3.7677	4.1527	4.9592	4.2669	3.7311	2.4751	1.7724		2.5021	2.4909	2.4925	3.1036
H17	2.1629	3.4525	3.9195	3.4686	2.1621	1.1011	4.6434	2.4996	2.4799	3.7690	4.2995	4.9663	4.1423	3.7473	2.5002	2.5021		1.7659	4.7825	4.8348
H18	2.1425	2.7619	3.3110	2.7795	2.1436	1.1058	4.1249	2.4766	3.0558	2.5774	3.7672	4.1413	3.9876	2.5502	3.0648	2.4909	1.7659		4.3103	4.6525
H19	4.8508	4.5337	3.3112	2.0428	2.6761	4.0907	1.0230	5.8730	5.0856	4.7552	5.4266	3.5680	3.5647	2.4098	2.9741	2.4925	4.7825	4.3103		1.6416
H20	4.4249	4.0175	2.6022	2.0293	2.7441	4.1159	1.0247	5.5203	4.3660	4.5701	4.6856	2.8817	2.3843	2.9274	2.5426	3.1036	4.8348	4.6525	1.6416

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.443	C1	C2	H10	108.925
C1	C2	H11	110.713	C1	C6	C5	110.854
C1	C6	H17	110.845	C1	C6	H18	108.964
C2	C1	C6	110.950	C2	C1	H8	110.614
C2	C1	H9	109.061	C2	C3	C4	112.124
C2	C3	H12	111.826	C2	C3	H13	109.327
C3	C2	H10	108.923	C3	C2	H11	110.416
C3	C4	C5	109.961	C3	C4	N7	109.249
C3	C4	H14	107.484	C4	C3	H12	109.046
C4	C3	H13	107.715	C4	C5	C6	112.107
C4	C5	H15	107.595	C4	C5	H16	109.579
C4	N7	H19	110.692	C4	N7	H20	109.453
C5	C4	N7	114.722	C5	C4	H14	107.779
C5	C6	H17	110.739	C5	C6	H18	109.005
C6	C1	H8	110.675	C6	C1	H9	108.984
C6	C5	H15	109.627	C6	C5	H16	111.153
N7	C4	H14	107.368	H8	C1	H9	106.426
H10	C2	H11	106.258	H12	C3	H13	106.570
H15	C5	H16	106.566	H17	C6	H18	106.297
H19	N7	H20	106.591

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.214
2	C	-0.230
3	C	-0.210
4	C	-0.061
5	C	-0.211
6	C	-0.233
7	N	-0.293
8	H	0.114
9	H	0.105
10	H	0.108
11	H	0.115
12	H	0.119
13	H	0.095
14	H	0.118
15	H	0.094
16	H	0.103
17	H	0.114
18	H	0.106
19	H	0.131
20	H	0.127

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

	x	y	z	Total
	0.517	0.933	0.487	1.173
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.964	-3.494	-1.704
y	-3.494	-46.571	-0.783
z	-1.704	-0.783	-45.107

Traceless
	x	y	z
x	-2.125	-3.494	-1.704
y	-3.494	-0.036	-0.783
z	-1.704	-0.783	2.160

Polar
3z²-r²	4.321
x²-y²	-1.393
xy	-3.494
xz	-1.704
yz	-0.783

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

	x	y	z
x	13.092	-0.152	-0.161
y	-0.152	12.049	-0.050
z	-0.161	-0.050	10.779

<r²> (average value of r²) Å²

<r²>	228.097
(<r²>)^1/2	15.103

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: SVWN/cc-pVTZ

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-pVTZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)