CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-291.189512
Energy at 298.15K	-291.205897
HF Energy	-291.189512
Nuclear repulsion energy	330.846491

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3438	0.09
2	A	3517	3357	0.71
3	A	3111	2970	42.12
4	A	3103	2962	54.75
5	A	3097	2957	37.35
6	A	3096	2955	47.49
7	A	3081	2941	54.41
8	A	3045	2907	49.23
9	A	3042	2904	13.14
10	A	3039	2901	19.61
11	A	3033	2895	47.44
12	A	3023	2886	15.99
13	A	3016	2880	2.17
14	A	1663	1588	26.29
15	A	1506	1438	1.75
16	A	1491	1423	11.50
17	A	1486	1419	3.51
18	A	1484	1417	0.75
19	A	1478	1411	0.14
20	A	1429	1364	4.44
21	A	1389	1326	3.21
22	A	1386	1323	1.49
23	A	1383	1320	2.41
24	A	1372	1310	0.48
25	A	1365	1303	2.39
26	A	1333	1272	0.72
27	A	1306	1246	0.99
28	A	1290	1232	2.70
29	A	1286	1228	1.93
30	A	1231	1175	5.28
31	A	1204	1150	1.91
32	A	1150	1098	8.81
33	A	1131	1080	5.24
34	A	1101	1051	1.21
35	A	1073	1024	0.33
36	A	1057	1009	5.12
37	A	1049	1001	0.26
38	A	995	950	1.29
39	A	945	903	36.56
40	A	913	872	55.09
41	A	897	856	24.99
42	A	876	836	55.72
43	A	863	824	0.75
44	A	795	759	2.90
45	A	792	756	0.33
46	A	549	524	1.49
47	A	456	435	0.83
48	A	449	429	1.85
49	A	405	386	0.11
50	A	342	326	11.52
51	A	329	314	1.17
52	A	254	242	26.17
53	A	223	213	10.55
54	A	158	151	0.26

Unscaled Zero Point Vibrational Energy (zpe) 41342.6 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 39469.8 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.14283	0.07388	0.05366

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.875	0.013	0.285
C2	1.177	-1.249	-0.217
C3	-0.303	-1.262	0.163
C4	-1.030	-0.012	-0.327
C5	-0.320	1.248	0.181
C6	1.158	1.270	-0.204
N7	-2.443	-0.102	0.025
H8	2.922	0.023	-0.036
H9	1.886	0.008	1.383
H10	1.268	-1.300	-1.309
H11	1.674	-2.142	0.176
H12	-0.805	-2.148	-0.234
H13	-0.396	-1.313	1.258
H14	-0.979	-0.008	-1.426
H15	-0.415	1.280	1.276
H16	-0.831	2.139	-0.202
H17	1.642	2.167	0.195
H18	1.245	1.332	-1.297
H19	-2.925	0.732	-0.292
H20	-2.531	-0.101	1.037

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		1.5274	2.5264	2.9685	2.5207	1.5271	4.3270	1.0946	1.0978	2.1532	2.1672	3.4819	2.8041	3.3276	2.7984	3.4752	2.1685	2.1535	4.8878	4.4716
C2	1.5274		1.5275	2.5317	2.9383	2.5191	3.8046	2.1665	2.1546	1.0977	1.0945	2.1762	2.1568	2.7660	3.3406	3.9382	3.4724	2.7985	4.5558	4.0794
C3	2.5264	1.5275		1.5263	2.5094	2.9460	2.4379	3.4762	2.8090	2.1533	2.1634	1.0935	1.0998	2.1343	2.7771	3.4607	3.9422	3.3544	3.3254	2.6607
C4	2.9685	2.5317	1.5263		1.5328	2.5390	1.4593	3.9620	3.3801	2.8109	3.4777	2.1493	2.1460	1.0997	2.1494	2.1642	3.4872	2.8141	2.0367	2.0308
C5	2.5207	2.9383	2.5094	1.5328		1.5283	2.5199	3.4725	2.8013	3.3521	3.9324	3.4551	2.7787	2.1430	1.0994	1.0963	2.1672	2.1545	2.6972	2.7272
C6	1.5271	2.5191	2.9460	2.5390	1.5283		3.8604	2.1664	2.1539	2.7999	3.4713	3.9418	3.3504	2.7737	2.1603	2.1706	1.0947	1.0978	4.1197	4.1271
N7	4.3270	3.8046	2.4379	1.4593	2.5199	3.8604		5.3660	4.5378	4.1214	4.5964	2.6334	2.6784	2.0633	2.7544	2.7698	4.6758	4.1715	1.0143	1.0153
H8	1.0946	2.1665	3.4762	3.9620	3.4725	2.1664	5.3660		1.7564	2.4710	2.5072	4.3171	3.8030	4.1410	3.7994	4.3112	2.5082	2.4730	5.8951	5.5588
H9	1.0978	2.1546	2.8090	3.3801	2.8013	2.1539	4.5378	1.7564		3.0565	2.4747	3.8087	2.6399	4.0121	2.6312	3.7989	2.4763	3.0566	5.1454	4.4323
H10	2.1532	1.0977	2.1533	2.8109	3.3521	2.7999	4.1214	2.4710	3.0565		1.7549	2.4842	3.0593	2.5949	4.0219	4.1784	3.7982	2.6321	4.7693	4.6238
H11	2.1672	1.0945	2.1634	3.4777	3.9324	3.4713	4.5964	2.5072	2.4747	1.7549		2.5124	2.4780	3.7626	4.1571	4.9739	4.3092	3.7972	5.4429	4.7530
H12	3.4819	2.1762	1.0935	2.1493	3.4551	3.9418	2.6334	4.3171	3.8087	2.4842	2.5124		1.7582	2.4558	3.7664	4.2871	4.9793	4.1760	3.5764	2.9646
H13	2.8041	2.1568	1.0998	2.1460	2.7787	3.3504	2.6784	3.8030	2.6399	3.0593	2.4780	1.7582		3.0407	2.5933	3.7730	4.1708	4.0265	3.6027	2.4656
H14	3.3276	2.7660	2.1343	1.0997	2.1430	2.7737	2.0633	4.1410	4.0121	2.5949	3.7626	2.4558	3.0407		3.0459	2.4754	3.7718	2.5992	2.3706	2.9126
H15	2.7984	3.3406	2.7771	2.1494	1.0994	2.1603	2.7544	3.7994	2.6312	4.0219	4.1571	3.7664	2.5933	3.0459		1.7594	2.4874	3.0623	3.0101	2.5383
H16	3.4752	3.9382	3.4607	2.1642	1.0963	2.1706	2.7698	4.3112	3.7989	4.1784	4.9739	4.2871	3.7730	2.4754	1.7594		2.5045	2.4816	2.5248	3.0727
H17	2.1685	3.4724	3.9422	3.4872	2.1672	1.0947	4.6758	2.5082	2.4763	3.7982	4.3092	4.9793	4.1708	3.7718	2.4874	2.5045		1.7552	4.8121	4.8238
H18	2.1535	2.7985	3.3544	2.8141	2.1545	1.0978	4.1715	2.4730	3.0566	2.6321	3.7972	4.1760	4.0265	2.5992	3.0623	2.4816	1.7552		4.3311	4.6644
H19	4.8878	4.5558	3.3254	2.0367	2.6972	4.1197	1.0143	5.8951	5.1454	4.7693	5.4429	3.5764	3.6027	2.3706	3.0101	2.5248	4.8121	4.3311		1.6165
H20	4.4716	4.0794	2.6607	2.0308	2.7272	4.1271	1.0153	5.5588	4.4323	4.6238	4.7530	2.9646	2.4656	2.9126	2.5383	3.0727	4.8238	4.6644	1.6165

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.586	C1	C2	H10	109.122
C1	C2	H11	110.406	C1	C6	C5	111.176
C1	C6	H17	110.519	C1	C6	H18	109.157
C2	C1	C6	111.123	C2	C1	H8	110.346
C2	C1	H9	109.229	C2	C3	C4	111.999
C2	C3	H12	111.177	C2	C3	H13	109.275
C3	C2	H10	109.122	C3	C2	H11	110.100
C3	C4	C5	110.234	C3	C4	N7	109.465
C3	C4	H14	107.621	C4	C3	H12	109.129
C4	C3	H13	108.517	C4	C5	C6	112.085
C4	C5	H15	108.363	C4	C5	H16	109.691
C4	N7	H19	109.541	C4	N7	H20	108.990
C5	C4	N7	114.728	C5	C4	H14	107.859
C5	C6	H17	110.335	C5	C6	H18	109.151
C6	C1	H8	110.356	C6	C1	H9	109.190
C6	C5	H15	109.510	C6	C5	H16	110.510
N7	C4	H14	106.633	H8	C1	H9	106.474
H10	C2	H11	106.353	H12	C3	H13	106.562
H15	C5	H16	106.502	H17	C6	H18	106.370
H19	N7	H20	105.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.241
2	C	-0.257
3	C	-0.231
4	C	0.017
5	C	-0.254
6	C	-0.253
7	N	-0.574
8	H	0.122
9	H	0.120
10	H	0.123
11	H	0.123
12	H	0.134
13	H	0.111
14	H	0.107
15	H	0.112
16	H	0.112
17	H	0.122
18	H	0.123
19	H	0.243
20	H	0.240

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

	x	y	z	Total
	0.499	1.004	0.480	1.220
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.905	-3.658	-1.606
y	-3.658	-45.316	-0.629
z	-1.606	-0.629	-43.488

Traceless
	x	y	z
x	-2.503	-3.658	-1.606
y	-3.658	-0.120	-0.629
z	-1.606	-0.629	2.622

Polar
3z²-r²	5.245
x²-y²	-1.589
xy	-3.658
xz	-1.606
yz	-0.629

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

	x	y	z
x	11.398	-0.176	-0.112
y	-0.176	10.364	-0.102
z	-0.112	-0.102	9.295

<r²> (average value of r²) Å²

<r²>	231.088
(<r²>)^1/2	15.202

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: mPW1PW91/6-31G(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: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)