CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-290.834122
Energy at 298.15K	-290.850354
HF Energy	-290.834122
Nuclear repulsion energy	328.106344

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3419	3399	2.04
2	A	3339	3319	5.96
3	A	3015	2998	38.56
4	A	3007	2990	55.36
5	A	3004	2986	46.68
6	A	3001	2984	45.64
7	A	2985	2968	57.13
8	A	2950	2933	54.87
9	A	2947	2930	12.79
10	A	2944	2926	16.49
11	A	2936	2919	54.30
12	A	2927	2910	16.29
13	A	2917	2901	3.92
14	A	1591	1581	18.03
15	A	1427	1419	1.79
16	A	1409	1401	10.78
17	A	1406	1398	4.24
18	A	1404	1396	1.15
19	A	1397	1389	0.07
20	A	1365	1358	3.95
21	A	1329	1321	3.47
22	A	1325	1318	0.04
23	A	1319	1312	3.47
24	A	1312	1305	1.19
25	A	1305	1298	4.09
26	A	1271	1264	0.68
27	A	1253	1246	1.01
28	A	1238	1230	3.31
29	A	1233	1226	1.73
30	A	1182	1175	6.43
31	A	1158	1151	1.48
32	A	1107	1101	5.26
33	A	1092	1086	4.82
34	A	1067	1061	3.01
35	A	1036	1030	0.24
36	A	1024	1018	4.26
37	A	1019	1013	0.45
38	A	960	955	2.11
39	A	920	914	55.39
40	A	887	882	60.46
41	A	871	866	18.06
42	A	852	847	21.80
43	A	838	834	0.51
44	A	771	766	1.76
45	A	765	761	0.16
46	A	537	534	1.57
47	A	450	447	0.77
48	A	439	436	1.80
49	A	396	393	0.08
50	A	336	334	13.63
51	A	327	325	1.46
52	A	267	265	24.67
53	A	224	223	4.70
54	A	157	157	0.24

Unscaled Zero Point Vibrational Energy (zpe) 39827.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 39596.7 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 PBEPBE/cc-pVDZ

A	B	C
0.14069	0.07275	0.05286

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.887	0.012	0.286
C2	1.184	-1.258	-0.217
C3	-0.305	-1.269	0.163
C4	-1.039	-0.013	-0.329
C5	-0.321	1.256	0.178
C6	1.168	1.278	-0.203
N7	-2.463	-0.109	0.027
H8	2.949	0.020	-0.038
H9	1.900	0.006	1.400
H10	1.278	-1.312	-1.325
H11	1.687	-2.164	0.181
H12	-0.818	-2.168	-0.237
H13	-0.401	-1.319	1.273
H14	-0.992	-0.009	-1.444
H15	-0.422	1.292	1.288
H16	-0.838	2.160	-0.214
H17	1.659	2.187	0.203
H18	1.260	1.344	-1.311
H19	-2.939	0.749	-0.294
H20	-2.535	-0.063	1.058

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		1.5362	2.5419	2.9902	2.5369	1.5359	4.3598	1.1104	1.1142	2.1727	2.1873	3.5132	2.8255	3.3592	2.8239	3.5056	2.1889	2.1727	4.9166	4.4894
C2	1.5362		1.5360	2.5500	2.9560	2.5357	3.8313	2.1868	2.1741	1.1140	1.1103	2.1987	2.1762	2.7928	3.3679	3.9705	3.5029	2.8237	4.5858	4.1084
C3	2.5419	1.5360		1.5361	2.5253	2.9650	2.4542	3.5059	2.8322	2.1726	2.1837	1.1093	1.1161	2.1547	2.7998	3.4904	3.9757	3.3839	3.3498	2.6888
C4	2.9902	2.5500	1.5361		1.5432	2.5599	1.4714	3.9988	3.4103	2.8367	3.5099	2.1685	2.1638	1.1161	2.1674	2.1846	3.5217	2.8445	2.0475	2.0404
C5	2.5369	2.9560	2.5253	1.5432		1.5373	2.5445	3.5025	2.8268	3.3775	3.9658	3.4845	2.7998	2.1634	1.1158	1.1122	2.1883	2.1738	2.7081	2.7229
C6	1.5359	2.5357	2.9650	2.5599	1.5373		3.8940	2.1864	2.1734	2.8243	3.5016	3.9773	3.3747	2.8039	2.1803	2.1914	1.1104	1.1141	4.1422	4.1351
N7	4.3598	3.8313	2.4542	1.4714	2.5445	3.8940		5.4143	4.5758	4.1558	4.6338	2.6489	2.6962	2.0834	2.7781	2.8011	4.7219	4.2150	1.0323	1.0338
H8	1.1104	2.1868	3.5059	3.9988	3.5025	2.1864	5.4143		1.7804	2.4948	2.5318	4.3609	3.8392	4.1844	3.8394	4.3531	2.5335	2.4953	5.9386	5.5930
H9	1.1142	2.1741	2.8322	3.4103	2.8268	2.1734	4.5758	1.7804		3.0910	2.4982	3.8466	2.6590	4.0567	2.6566	3.8392	2.4996	3.0908	5.1808	4.4488
H10	2.1727	1.1140	2.1726	2.8367	3.3775	2.8243	4.1558	2.4948	3.0910		1.7786	2.5118	3.0940	2.6197	4.0617	4.2144	3.8372	2.6557	4.8054	4.6663
H11	2.1873	1.1103	2.1837	3.5099	3.9658	3.5016	4.6338	2.5318	2.4982	1.7786		2.5397	2.5035	3.8031	4.1969	5.0223	4.3511	3.8359	5.4875	4.7967
H12	3.5132	2.1987	1.1093	2.1685	3.4845	3.9773	2.6489	4.3609	3.8466	2.5118	2.5397		1.7819	2.4799	3.8015	4.3277	5.0295	4.2197	3.6072	3.0094
H13	2.8255	2.1762	1.1161	2.1638	2.7998	3.3747	2.6962	3.8392	2.6590	3.0940	2.5035	1.7819		3.0744	2.6110	3.8086	4.2055	4.0663	3.6297	2.4855
H14	3.3592	2.7928	2.1547	1.1161	2.1634	2.8039	2.0834	4.1844	4.0567	2.6197	3.8031	2.4799	3.0744		3.0794	2.4979	3.8163	2.6304	2.3853	2.9399
H15	2.8239	3.3679	2.7998	2.1674	1.1158	2.1803	2.7781	3.8394	2.6566	4.0617	4.1969	3.8015	2.6110	3.0794		1.7841	2.5122	3.0970	3.0221	2.5201
H16	3.5056	3.9705	3.4904	2.1846	1.1122	2.1914	2.8011	4.3531	3.8392	4.2144	5.0223	4.3277	3.8086	2.4979	1.7841		2.5317	2.5044	2.5321	3.0716
H17	2.1889	3.5029	3.9757	3.5217	2.1883	1.1104	4.7219	2.5335	2.4996	3.8372	4.3511	5.0295	4.2055	3.8163	2.5122	2.5317		1.7789	4.8434	4.8354
H18	2.1727	2.8237	3.3839	2.8445	2.1738	1.1141	4.2150	2.4953	3.0908	2.6557	3.8359	4.2197	4.0663	2.6304	3.0970	2.5044	1.7789		4.3616	4.6897
H19	4.9166	4.5858	3.3498	2.0475	2.7081	4.1422	1.0323	5.9386	5.1808	4.8054	5.4875	3.6072	3.6297	2.3853	3.0221	2.5321	4.8434	4.3616		1.6274
H20	4.4894	4.1084	2.6888	2.0404	2.7229	4.1351	1.0338	5.5930	4.4488	4.6663	4.7967	3.0094	2.4855	2.9399	2.5201	3.0716	4.8354	4.6897	1.6274

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.661	C1	C2	H10	109.093
C1	C2	H11	110.445	C1	C6	C5	111.270
C1	C6	H17	110.580	C1	C6	H18	109.108
C2	C1	C6	111.252	C2	C1	H8	110.397
C2	C1	H9	109.188	C2	C3	C4	112.207
C2	C3	H12	111.420	C2	C3	H13	109.256
C3	C2	H10	109.104	C3	C2	H11	110.178
C3	C4	C5	110.183	C3	C4	N7	109.364
C3	C4	H14	107.609	C4	C3	H12	109.052
C4	C3	H13	108.300	C4	C5	C6	112.396
C4	C5	H15	108.120	C4	C5	H16	109.642
C4	N7	H19	108.456	C4	N7	H20	107.793
C5	C4	N7	115.120	C5	C4	H14	107.795
C5	C6	H17	110.439	C5	C6	H18	109.098
C6	C1	H8	110.385	C6	C1	H9	109.161
C6	C5	H15	109.502	C6	C5	H16	110.574
N7	C4	H14	106.444	H8	C1	H9	106.321
H10	C2	H11	106.195	H12	C3	H13	106.393
H15	C5	H16	106.399	H17	C6	H18	106.198
H19	N7	H20	103.939

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.024
2	C	-0.020
3	C	0.027
4	C	-0.076
5	C	0.012
6	C	-0.023
7	N	-0.139
8	H	0.008
9	H	0.016
10	H	0.017
11	H	0.009
12	H	0.013
13	H	0.005
14	H	0.008
15	H	0.003
16	H	-0.001
17	H	0.008
18	H	0.017
19	H	0.069
20	H	0.069

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

	x	y	z	Total
	0.399	0.985	0.429	1.147
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.446	-3.588	-1.498
y	-3.588	-46.382	-0.536
z	-1.498	-0.536	-44.748

Traceless
	x	y	z
x	-1.881	-3.588	-1.498
y	-3.588	-0.285	-0.536
z	-1.498	-0.536	2.166

Polar
3z²-r²	4.332
x²-y²	-1.064
xy	-3.588
xz	-1.498
yz	-0.536

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

	x	y	z
x	12.287	-0.216	-0.138
y	-0.216	11.244	-0.091
z	-0.138	-0.091	10.026

<r²> (average value of r²) Å²

<r²>	234.869
(<r²>)^1/2	15.325

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)