CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-291.085751
Energy at 298.15K	-291.102056
HF Energy	-291.085751
Nuclear repulsion energy	331.707487

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3600	3447	0.09
2	A	3515	3367	0.78
3	A	3114	2982	39.24
4	A	3106	2975	53.54
5	A	3101	2970	37.57
6	A	3100	2969	47.96
7	A	3084	2954	54.23
8	A	3047	2919	47.89
9	A	3045	2916	13.83
10	A	3041	2912	19.19
11	A	3034	2906	53.55
12	A	3025	2897	15.48
13	A	3017	2890	1.87
14	A	1657	1587	26.09
15	A	1499	1436	1.64
16	A	1484	1422	11.72
17	A	1481	1418	3.21
18	A	1479	1417	0.80
19	A	1472	1410	0.12
20	A	1422	1362	4.60
21	A	1384	1325	3.77
22	A	1381	1323	0.69
23	A	1379	1321	3.06
24	A	1366	1309	0.49
25	A	1358	1300	3.11
26	A	1326	1270	0.83
27	A	1298	1243	0.77
28	A	1284	1230	2.60
29	A	1281	1227	2.23
30	A	1225	1173	5.77
31	A	1199	1149	1.76
32	A	1149	1100	9.11
33	A	1131	1083	4.91
34	A	1096	1050	1.50
35	A	1067	1021	0.31
36	A	1055	1010	4.12
37	A	1046	1002	0.17
38	A	991	950	1.01
39	A	945	905	34.22
40	A	908	869	60.04
41	A	895	857	19.10
42	A	874	837	56.73
43	A	860	824	0.85
44	A	795	761	3.33
45	A	786	753	0.14
46	A	539	516	1.31
47	A	444	425	1.09
48	A	440	421	2.06
49	A	395	378	0.09
50	A	335	321	11.90
51	A	321	307	1.33
52	A	252	241	24.79
53	A	220	211	10.83
54	A	154	147	0.32

Unscaled Zero Point Vibrational Energy (zpe) 41250.3 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 39505.4 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 B1B95/6-31G(2df,p)

A	B	C
0.14374	0.07426	0.05400

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.869	0.014	0.287
C2	1.174	-1.244	-0.219
C3	-0.301	-1.257	0.166
C4	-1.026	-0.012	-0.328
C5	-0.319	1.242	0.185
C6	1.155	1.265	-0.207
N7	-2.437	-0.102	0.022
H8	2.916	0.023	-0.027
H9	1.872	0.009	1.383
H10	1.259	-1.286	-1.311
H11	1.672	-2.138	0.166
H12	-0.805	-2.144	-0.223
H13	-0.390	-1.298	1.260
H14	-0.970	-0.007	-1.425
H15	-0.408	1.264	1.279
H16	-0.832	2.134	-0.189
H17	1.639	2.164	0.184
H18	1.235	1.318	-1.299
H19	-2.917	0.735	-0.289
H20	-2.525	-0.106	1.033

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		1.5237	2.5178	2.9596	2.5118	1.5236	4.3162	1.0930	1.0963	2.1484	2.1639	3.4738	2.7879	3.3152	2.7814	3.4669	2.1654	2.1487	4.8744	4.4585
C2	1.5237		1.5242	2.5231	2.9281	2.5097	3.7950	2.1630	2.1502	1.0963	1.0929	2.1737	2.1530	2.7528	3.3224	3.9289	3.4635	2.7808	4.5448	4.0670
C3	2.5178	1.5242		1.5224	2.4993	2.9359	2.4328	3.4678	2.7934	2.1488	2.1603	1.0919	1.0985	2.1305	2.7579	3.4508	3.9329	3.3367	3.3193	2.6496
C4	2.9596	2.5231	1.5224		1.5285	2.5300	1.4571	3.9534	3.3647	2.7948	3.4692	2.1453	2.1399	1.0982	2.1431	2.1599	3.4784	2.7968	2.0340	2.0268
C5	2.5118	2.9281	2.4993	1.5285		1.5249	2.5139	3.4639	2.7850	3.3352	3.9227	3.4451	2.7596	2.1390	1.0980	1.0947	2.1642	2.1499	2.6889	2.7208
C6	1.5236	2.5097	2.9359	2.5300	1.5249		3.8501	2.1632	2.1496	2.7826	3.4624	3.9324	3.3330	2.7598	2.1563	2.1681	1.0930	1.0964	4.1066	4.1177
N7	4.3162	3.7950	2.4328	1.4571	2.5139	3.8501		5.3551	4.5199	4.1043	4.5878	2.6257	2.6750	2.0629	2.7499	2.7609	4.6665	4.1528	1.0135	1.0146
H8	1.0930	2.1630	3.4678	3.9534	3.4639	2.1632	5.3551		1.7553	2.4714	2.5011	4.3105	3.7859	4.1297	3.7815	4.3048	2.5022	2.4737	5.8822	5.5447
H9	1.0963	2.1502	2.7934	3.3647	2.7850	2.1496	4.5199	1.7553		3.0514	2.4759	3.7919	2.6148	3.9946	2.6048	3.7813	2.4778	3.0514	5.1236	4.4116
H10	2.1484	1.0963	2.1488	2.7948	3.3352	2.7826	4.1043	2.4714	3.0514		1.7537	2.4859	3.0547	2.5726	3.9994	4.1632	3.7796	2.6043	4.7511	4.6050
H11	2.1639	1.0929	2.1603	3.4692	3.9227	3.4624	4.5878	2.5011	2.4759	1.7537		2.5069	2.4804	3.7476	4.1399	4.9642	4.3022	3.7783	5.4326	4.7421
H12	3.4738	2.1737	1.0919	2.1453	3.4451	3.9324	2.6257	4.3105	3.7919	2.4859	2.5069		1.7573	2.4566	3.7455	4.2783	4.9697	4.1594	3.5711	2.9474
H13	2.7879	2.1530	1.0985	2.1399	2.7596	3.3330	2.6750	3.7859	2.6148	3.0547	2.4804	1.7573		3.0349	2.5625	3.7520	4.1550	4.0039	3.5943	2.4555
H14	3.3152	2.7528	2.1305	1.0982	2.1390	2.7598	2.0629	4.1297	3.9946	2.5726	3.7476	2.4566	3.0349		3.0400	2.4762	3.7559	2.5754	2.3733	2.9099
H15	2.7814	3.3224	2.7579	2.1431	1.0980	2.1563	2.7499	3.7815	2.6048	3.9994	4.1399	3.7455	2.5625	3.0400		1.7584	2.4903	3.0575	3.0050	2.5333
H16	3.4669	3.9289	3.4508	2.1599	1.0947	2.1681	2.7609	4.3048	3.7813	4.1632	4.9642	4.2783	3.7520	2.4762	1.7584		2.4989	2.4839	2.5130	3.0626
H17	2.1654	3.4635	3.9329	3.4784	2.1642	1.0930	4.6665	2.5022	2.4778	3.7796	4.3022	4.9697	4.1550	3.7559	2.4903	2.4989		1.7541	4.7980	4.8180
H18	2.1487	2.7808	3.3367	2.7968	2.1499	1.0964	4.1528	2.4737	3.0514	2.6043	3.7783	4.1594	4.0039	2.5754	3.0575	2.4839	1.7541		4.3125	4.6476
H19	4.8744	4.5448	3.3193	2.0340	2.6889	4.1066	1.0135	5.8822	5.1236	4.7511	5.4326	3.5711	3.5943	2.3733	3.0050	2.5130	4.7980	4.3125		1.6151
H20	4.4585	4.0670	2.6496	2.0268	2.7208	4.1177	1.0146	5.5447	4.4116	4.6050	4.7421	2.9474	2.4555	2.9099	2.5333	3.0626	4.8180	4.6476	1.6151

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.393	C1	C2	H10	109.080
C1	C2	H11	110.502	C1	C6	C5	110.962
C1	C6	H17	110.617	C1	C6	H18	109.105
C2	C1	C6	110.887	C2	C1	H8	110.417
C2	C1	H9	109.216	C2	C3	C4	111.822
C2	C3	H12	111.307	C2	C3	H13	109.281
C3	C2	H10	109.079	C3	C2	H11	110.179
C3	C4	C5	110.009	C3	C4	N7	109.451
C3	C4	H14	107.676	C4	C3	H12	109.181
C4	C3	H13	108.380	C4	C5	C6	111.904
C4	C5	H15	108.242	C4	C5	H16	109.738
C4	N7	H19	109.515	C4	N7	H20	108.852
C5	C4	N7	114.683	C5	C4	H14	107.918
C5	C6	H17	110.436	C5	C6	H18	109.108
C6	C1	H8	110.442	C6	C1	H9	109.176
C6	C5	H15	109.517	C6	C5	H16	110.642
N7	C4	H14	106.825	H8	C1	H9	106.592
H10	C2	H11	106.468	H12	C3	H13	106.697
H15	C5	H16	106.629	H17	C6	H18	106.490
H19	N7	H20	105.572

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.211
2	C	-0.225
3	C	-0.202
4	C	0.033
5	C	-0.224
6	C	-0.222
7	N	-0.556
8	H	0.106
9	H	0.106
10	H	0.108
11	H	0.107
12	H	0.119
13	H	0.097
14	H	0.092
15	H	0.097
16	H	0.097
17	H	0.106
18	H	0.108
19	H	0.233
20	H	0.230

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

	x	y	z	Total
	0.503	0.990	0.481	1.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.918	-3.605	-1.610
y	-3.605	-45.324	-0.630
z	-1.610	-0.630	-43.616

Traceless
	x	y	z
x	-2.448	-3.605	-1.610
y	-3.605	-0.057	-0.630
z	-1.610	-0.630	2.505

Polar
3z²-r²	5.010
x²-y²	-1.593
xy	-3.605
xz	-1.610
yz	-0.630

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

	x	y	z
x	11.414	-0.183	-0.118
y	-0.183	10.376	-0.104
z	-0.118	-0.104	9.314

<r²> (average value of r²) Å²

<r²>	229.909
(<r²>)^1/2	15.163

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B1B95/6-31G(2df,p)

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: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)