CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVTZ

	hartrees
Energy at 0K	-291.163201
Energy at 298.15K	-291.179479
HF Energy	-291.163201
Nuclear repulsion energy	332.470807

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 B1B95/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3597	3448	0.51
2	A	3514	3369	1.34
3	A	3100	2971	38.22
4	A	3091	2962	61.24
5	A	3087	2959	45.91
6	A	3086	2958	52.42
7	A	3072	2945	59.31
8	A	3037	2911	58.99
9	A	3034	2908	11.07
10	A	3029	2903	34.34
11	A	3026	2900	34.41
12	A	3015	2890	14.11
13	A	3009	2884	2.08
14	A	1652	1583	31.32
15	A	1498	1436	2.16
16	A	1485	1423	14.11
17	A	1482	1420	5.12
18	A	1480	1419	1.39
19	A	1473	1412	0.95
20	A	1418	1359	6.11
21	A	1382	1325	2.59
22	A	1379	1322	2.06
23	A	1377	1320	1.84
24	A	1367	1310	0.15
25	A	1357	1300	1.21
26	A	1331	1276	0.37
27	A	1298	1244	0.42
28	A	1285	1232	1.32
29	A	1282	1229	2.19
30	A	1225	1175	3.32
31	A	1196	1147	1.17
32	A	1140	1093	14.01
33	A	1127	1080	2.98
34	A	1096	1050	1.14
35	A	1070	1025	0.29
36	A	1053	1009	4.14
37	A	1044	1001	0.10
38	A	991	950	1.58
39	A	939	900	11.23
40	A	901	864	19.50
41	A	888	851	7.85
42	A	860	824	13.78
43	A	845	810	101.64
44	A	792	760	6.89
45	A	784	752	0.87
46	A	535	512	1.28
47	A	439	421	1.95
48	A	439	420	1.50
49	A	395	378	0.16
50	A	333	319	10.79
51	A	316	303	1.16
52	A	239	229	15.39
53	A	211	202	19.66
54	A	152	146	0.44

Unscaled Zero Point Vibrational Energy (zpe) 41124.4 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 39417.7 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 B1B95/aug-cc-pVTZ

A	B	C
0.14458	0.07452	0.05423

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

Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.866	0.012	0.287
C2	1.171	-1.241	-0.218
C3	-0.302	-1.253	0.163
C4	-1.022	-0.010	-0.329
C5	-0.316	1.239	0.185
C6	1.154	1.261	-0.206
N7	-2.432	-0.096	0.024
H8	2.910	0.020	-0.027
H9	1.868	0.008	1.380
H10	1.259	-1.285	-1.306
H11	1.664	-2.133	0.168
H12	-0.802	-2.136	-0.230
H13	-0.394	-1.295	1.253
H14	-0.969	-0.003	-1.422
H15	-0.404	1.258	1.276
H16	-0.826	2.129	-0.187
H17	1.637	2.157	0.184
H18	1.235	1.313	-1.295
H19	-2.928	0.729	-0.285
H20	-2.535	-0.137	1.029

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		1.5197	2.5128	2.9533	2.5054	1.5196	4.3074	1.0898	1.0931	2.1422	2.1581	3.4644	2.7841	3.3102	2.7722	3.4577	2.1594	2.1429	4.8806	4.4655
C2	1.5197		1.5206	2.5174	2.9199	2.5025	3.7879	2.1570	2.1443	1.0929	1.0896	2.1662	2.1480	2.7499	3.3103	3.9179	3.4536	2.7730	4.5477	4.0625
C3	2.5128	1.5206		1.5181	2.4922	2.9281	2.4280	3.4596	2.7886	2.1429	2.1536	1.0888	1.0952	2.1253	2.7484	3.4403	3.9222	3.3268	3.3199	2.6424
C4	2.9533	2.5174	1.5181		1.5245	2.5234	1.4554	3.9438	3.3574	2.7897	3.4597	2.1397	2.1326	1.0944	2.1364	2.1530	3.4684	2.7891	2.0440	2.0363
C5	2.5054	2.9199	2.4922	1.5245		1.5211	2.5075	3.4549	2.7772	3.3277	3.9106	3.4356	2.7517	2.1335	1.0945	1.0914	2.1574	2.1446	2.7024	2.7443
C6	1.5196	2.5025	2.9281	2.5234	1.5211		3.8410	2.1574	2.1435	2.7755	3.4525	3.9203	3.3256	2.7540	2.1502	2.1623	1.0898	1.0931	4.1170	4.1337
N7	4.3074	3.7879	2.4280	1.4554	2.5075	3.8410		5.3432	4.5097	4.0987	4.5766	2.6235	2.6651	2.0583	2.7410	2.7523	4.6536	4.1435	1.0104	1.0115
H8	1.0898	2.1570	3.4596	3.9438	3.4549	2.1574	5.3432		1.7507	2.4631	2.4954	4.2976	3.7793	4.1221	3.7700	4.2932	2.4962	2.4666	5.8859	5.5483
H9	1.0931	2.1443	2.7886	3.3574	2.7772	2.1435	4.5097	1.7507		3.0425	2.4683	3.7838	2.6133	3.9871	2.5956	3.7703	2.4704	3.0426	5.1270	4.4190
H10	2.1422	1.0929	2.1429	2.7897	3.3277	2.7755	4.0987	2.4631	3.0425		1.7487	2.4754	3.0463	2.5726	3.9872	4.1537	3.7696	2.5981	4.7561	4.5998
H11	2.1581	1.0896	2.1536	3.4597	3.9106	3.4525	4.5766	2.4954	2.4683	1.7487		2.4980	2.4725	3.7413	4.1236	4.9492	4.2902	3.7684	5.4292	4.7279
H12	3.4644	2.1662	1.0888	2.1397	3.4356	3.9203	2.6235	4.2976	3.7838	2.4754	2.4980		1.7533	2.4489	3.7347	4.2658	4.9549	4.1448	3.5676	2.9299
H13	2.7841	2.1480	1.0952	2.1326	2.7517	3.3256	2.6651	3.7793	2.6133	3.0463	2.4725	1.7533		3.0257	2.5536	3.7403	4.1454	3.9934	3.5889	2.4443
H14	3.3102	2.7499	2.1253	1.0944	2.1335	2.7540	2.0583	4.1221	3.9871	2.5726	3.7413	2.4489	3.0257		3.0308	2.4679	3.7463	2.5703	2.3799	2.9111
H15	2.7722	3.3103	2.7484	2.1364	1.0945	2.1502	2.7410	3.7700	2.5956	3.9872	4.1236	3.7347	2.5536	3.0308		1.7544	2.4831	3.0491	3.0137	2.5586
H16	3.4577	3.9179	3.4403	2.1530	1.0914	2.1623	2.7523	4.2932	3.7703	4.1537	4.9492	4.2658	3.7403	2.4679	1.7544		2.4910	2.4779	2.5273	3.0880
H17	2.1594	3.4536	3.9222	3.4684	2.1574	1.0898	4.6536	2.4962	2.4704	3.7696	4.2902	4.9549	4.1454	3.7463	2.4831	2.4910		1.7493	4.8056	4.8352
H18	2.1429	2.7730	3.3268	2.7891	2.1446	1.0931	4.1435	2.4666	3.0426	2.5981	3.7684	4.1448	3.9934	2.5703	3.0491	2.4779	1.7493		4.3230	4.6597
H19	4.8806	4.5477	3.3199	2.0440	2.7024	4.1170	1.0104	5.8859	5.1270	4.7561	5.4292	3.5676	3.5889	2.3799	3.0137	2.5273	4.8056	4.3230		1.6215
H20	4.4655	4.0625	2.6424	2.0363	2.7443	4.1337	1.0115	5.5483	4.4190	4.5998	4.7279	2.9299	2.4443	2.9111	2.5586	3.0880	4.8352	4.6597	1.6215

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.481	C1	C2	H10	109.064
C1	C2	H11	110.508	C1	C6	C5	110.967
C1	C6	H17	110.618	C1	C6	H18	109.110
C2	C1	C6	110.847	C2	C1	H8	110.409
C2	C1	H9	109.222	C2	C3	C4	111.879
C2	C3	H12	111.151	C2	C3	H13	109.325
C3	C2	H10	109.057	C3	C2	H11	110.096
C3	C4	C5	109.989	C3	C4	N7	109.458
C3	C4	H14	107.778	C4	C3	H12	109.218
C4	C3	H13	108.299	C4	C5	C6	111.898
C4	C5	H15	108.195	C4	C5	H16	109.670
C4	N7	H19	110.680	C4	N7	H20	109.964
C5	C4	N7	114.568	C5	C4	H14	107.980
C5	C6	H17	110.355	C5	C6	H18	109.148
C6	C1	H8	110.452	C6	C1	H9	109.163
C6	C5	H15	109.507	C6	C5	H16	110.647
N7	C4	H14	106.803	H8	C1	H9	106.641
H10	C2	H11	106.493	H12	C3	H13	106.799
H15	C5	H16	106.759	H17	C6	H18	106.524
H19	N7	H20	106.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.570
2	C	-0.616
3	C	-0.700
4	C	0.723
5	C	-0.679
6	C	-0.635
7	N	-0.773
8	H	0.366
9	H	0.194
10	H	0.174
11	H	0.350
12	H	0.324
13	H	0.260
14	H	0.327
15	H	0.267
16	H	0.369
17	H	0.342
18	H	0.191
19	H	0.040
20	H	0.049

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

	x	y	z	Total
	0.668	0.992	0.449	1.277
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.237	-3.672	-1.580
y	-3.672	-46.270	-0.783
z	-1.580	-0.783	-44.465

Traceless
	x	y	z
x	-2.870	-3.672	-1.580
y	-3.672	0.082	-0.783
z	-1.580	-0.783	2.789

Polar
3z²-r²	5.577
x²-y²	-1.968
xy	-3.672
xz	-1.580
yz	-0.783

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

	x	y	z
x	13.165	-0.018	-0.116
y	-0.018	12.042	0.027
z	-0.116	0.027	10.553

<r²> (average value of r²) Å²

<r²>	229.761
(<r²>)^1/2	15.158

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B1B95/aug-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: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)