CCCBDB calculation results Page

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

Energy calculated at SVWN/aug-cc-pVDZ

	hartrees
Energy at 0K	-289.660156
Energy at 298.15K	-289.676309
HF Energy	-289.660156
Nuclear repulsion energy	332.223436

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3483	3457	1.11
2	A	3391	3365	1.56
3	A	3025	3002	23.09
4	A	3022	2999	32.13
5	A	3020	2997	35.31
6	A	3018	2996	38.24
7	A	3000	2977	42.79
8	A	2957	2935	57.57
9	A	2952	2930	10.03
10	A	2945	2923	18.74
11	A	2936	2914	49.22
12	A	2926	2904	13.18
13	A	2915	2892	1.03
14	A	1558	1546	37.59
15	A	1408	1397	4.02
16	A	1391	1380	19.91
17	A	1388	1378	6.93
18	A	1386	1376	7.19
19	A	1379	1369	2.36
20	A	1354	1344	8.62
21	A	1320	1310	3.71
22	A	1314	1304	1.24
23	A	1310	1300	4.53
24	A	1296	1287	1.30
25	A	1279	1270	0.86
26	A	1255	1246	0.46
27	A	1236	1226	0.22
28	A	1225	1216	0.99
29	A	1220	1211	1.98
30	A	1173	1164	3.35
31	A	1152	1143	3.74
32	A	1130	1121	6.60
33	A	1116	1108	1.96
34	A	1048	1040	1.23
35	A	1028	1020	1.48
36	A	1018	1010	0.28
37	A	1015	1007	0.21
38	A	964	957	1.43
39	A	923	916	8.14
40	A	874	868	1.01
41	A	859	852	7.08
42	A	839	833	15.11
43	A	793	787	102.77
44	A	778	772	32.79
45	A	752	746	0.38
46	A	533	529	1.54
47	A	448	444	1.12
48	A	439	436	2.89
49	A	397	394	0.13
50	A	334	332	10.36
51	A	326	323	1.89
52	A	239	238	13.95
53	A	213	212	20.38
54	A	157	156	0.64

Unscaled Zero Point Vibrational Energy (zpe) 39729.2 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 39427.2 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/aug-cc-pVDZ

A	B	C
0.14450	0.07486	0.05450

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

Geometric Data calculated at SVWN/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.858	0.009	0.290
C2	1.165	-1.240	-0.217
C3	-0.304	-1.247	0.156
C4	-1.020	-0.006	-0.330
C5	-0.312	1.237	0.182
C6	1.154	1.257	-0.204
N7	-2.421	-0.095	0.022
H8	2.923	0.015	-0.016
H9	1.849	0.005	1.403
H10	1.257	-1.281	-1.324
H11	1.665	-2.149	0.172
H12	-0.823	-2.142	-0.239
H13	-0.403	-1.285	1.267
H14	-0.961	0.001	-1.444
H15	-0.407	1.247	1.292
H16	-0.835	2.143	-0.190
H17	1.648	2.168	0.186
H18	1.236	1.304	-1.313
H19	-2.925	0.756	-0.256
H20	-2.521	-0.176	1.043

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		1.5156	2.5039	2.9438	2.4958	1.5154	4.2887	1.1081	1.1127	2.1520	2.1703	3.4777	2.7821	3.3100	2.7690	3.4695	2.1719	2.1526	4.8715	4.4466
C2	1.5156		1.5153	2.5114	2.9115	2.4964	3.7720	2.1690	2.1537	1.1124	1.1080	2.1829	2.1586	2.7510	3.3064	3.9299	3.4657	2.7711	4.5508	4.0374
C3	2.5039	1.5153		1.5130	2.4848	2.9196	2.4144	3.4690	2.7845	2.1516	2.1654	1.1077	1.1152	2.1337	2.7427	3.4489	3.9342	3.3227	3.3244	2.6168
C4	2.9438	2.5114	1.5130		1.5198	2.5169	1.4477	3.9551	3.3512	2.7921	3.4713	2.1471	2.1365	1.1155	2.1397	2.1615	3.4804	2.7880	2.0532	2.0412
C5	2.4958	2.9115	2.4848	1.5198		1.5161	2.4997	3.4638	2.7709	3.3274	3.9213	3.4440	2.7472	2.1434	1.1143	1.1101	2.1701	2.1534	2.6929	2.7597
C6	1.5154	2.4964	2.9196	2.5169	1.5161		3.8286	2.1694	2.1525	2.7752	3.4644	3.9319	3.3237	2.7543	2.1627	2.1779	1.1081	1.1126	4.1098	4.1364
N7	4.2887	3.7720	2.4144	1.4477	2.4997	3.8286		5.3452	4.4885	4.0923	4.5757	2.6109	2.6530	2.0712	2.7331	2.7506	4.6592	4.1371	1.0268	1.0288
H8	1.1081	2.1690	3.4690	3.9551	3.4638	2.1694	5.3452		1.7799	2.4828	2.5103	4.3279	3.7943	4.1383	3.7841	4.3224	2.5105	2.4876	5.8994	5.5488
H9	1.1127	2.1537	2.7845	3.3512	2.7709	2.1525	4.4885	1.7799		3.0723	2.4878	3.8002	2.5984	4.0000	2.5776	3.7833	2.4907	3.0723	5.1091	4.3877
H10	2.1520	1.1124	2.1516	2.7921	3.3274	2.7752	4.0923	2.4828	3.0723		1.7773	2.4987	3.0770	2.5648	4.0006	4.1694	3.7852	2.5849	4.7723	4.5928
H11	2.1703	1.1080	2.1654	3.4713	3.9213	3.4644	4.5757	2.5103	2.4878	1.7773		2.5209	2.4942	3.7591	4.1332	4.9803	4.3177	3.7833	5.4484	4.7084
H12	3.4777	2.1829	1.1077	2.1471	3.4440	3.9319	2.6109	4.3279	3.8002	2.4987	2.5209		1.7830	2.4628	3.7425	4.2854	4.9867	4.1556	3.5802	2.8973
H13	2.7821	2.1586	1.1152	2.1365	2.7472	3.3237	2.6530	3.7943	2.5984	3.0770	2.4942	1.7830		3.0518	2.5322	3.7495	4.1596	4.0056	3.5837	2.4009
H14	3.3100	2.7510	2.1337	1.1155	2.1434	2.7543	2.0712	4.1383	4.0000	2.5648	3.7591	2.4628	3.0518		3.0573	2.4848	3.7632	2.5581	2.4157	2.9407
H15	2.7690	3.3064	2.7427	2.1397	1.1143	2.1627	2.7331	3.7841	2.5776	4.0006	4.1332	3.7425	2.5322	3.0573		1.7843	2.5097	3.0809	2.9965	2.5600
H16	3.4695	3.9299	3.4489	2.1615	1.1101	2.1779	2.7506	4.3224	3.7833	4.1694	4.9803	4.2854	3.7495	2.4848	1.7843		2.5121	2.5012	2.5089	3.1203
H17	2.1719	3.4657	3.9342	3.4804	2.1701	1.1081	4.6592	2.5105	2.4907	3.7852	4.3177	4.9867	4.1596	3.7632	2.5097	2.5121		1.7782	4.8068	4.8590
H18	2.1526	2.7711	3.3227	2.7880	2.1534	1.1126	4.1371	2.4876	3.0723	2.5849	3.7833	4.1556	4.0056	2.5581	3.0809	2.5012	1.7782		4.3282	4.6749
H19	4.8715	4.5508	3.3244	2.0532	2.6929	4.1098	1.0268	5.8994	5.1091	4.7723	5.4484	3.5802	3.5837	2.4157	2.9965	2.5089	4.8068	4.3282		1.6489
H20	4.4466	4.0374	2.6168	2.0412	2.7597	4.1364	1.0288	5.5488	4.3877	4.5928	4.7084	2.8973	2.4009	2.9407	2.5600	3.1203	4.8590	4.6749	1.6489

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.407	C1	C2	H10	108.986
C1	C2	H11	110.675	C1	C6	C5	110.830
C1	C6	H17	110.805	C1	C6	H18	109.026
C2	C1	C6	110.902	C2	C1	H8	110.562
C2	C1	H9	109.094	C2	C3	C4	112.055
C2	C3	H12	111.710	C2	C3	H13	109.348
C3	C2	H10	108.970	C3	C2	H11	110.303
C3	C4	C5	110.028	C3	C4	N7	109.251
C3	C4	H14	107.568	C4	C3	H12	109.047
C4	C3	H13	107.805	C4	C5	C6	112.001
C4	C5	H15	107.644	C4	C5	H16	109.560
C4	N7	H19	111.003	C4	N7	H20	109.861
C5	C4	N7	114.758	C5	C4	H14	107.856
C5	C6	H17	110.614	C5	C6	H18	109.038
C6	C1	H8	110.608	C6	C1	H9	109.016
C6	C5	H15	109.661	C6	C5	H16	111.106
N7	C4	H14	107.100	H8	C1	H9	106.538
H10	C2	H11	106.347	H12	C3	H13	106.658
H15	C5	H16	106.668	H17	C6	H18	106.401
H19	N7	H20	106.676

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.758
2	C	0.684
3	C	0.963
4	C	-0.046
5	C	1.053
6	C	0.723
7	N	0.029
8	H	-0.356
9	H	-0.335
10	H	-0.326
11	H	-0.335
12	H	-0.357
13	H	-0.374
14	H	-0.624
15	H	-0.302
16	H	-0.405
17	H	-0.357
18	H	-0.332
19	H	-0.064
20	H	0.004

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

	x	y	z	Total
	0.680	0.961	0.470	1.267
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.902	-3.636	-1.686
y	-3.636	-47.007	-0.854
z	-1.686	-0.854	-45.467

Traceless
	x	y	z
x	-2.665	-3.636	-1.686
y	-3.636	0.177	-0.854
z	-1.686	-0.854	2.488

Polar
3z²-r²	4.975
x²-y²	-1.894
xy	-3.636
xz	-1.686
yz	-0.854

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

	x	y	z
x	14.095	-0.010	-0.147
y	-0.010	12.914	0.051
z	-0.147	0.051	11.440

<r²> (average value of r²) Å²

<r²>	229.866
(<r²>)^1/2	15.161

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: SVWN/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)