CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-291.141893
Energy at 298.15K	-291.158153
HF Energy	-291.141893
Nuclear repulsion energy	329.316785

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3486	3436	0.99
2	A	3400	3351	3.90
3	A	3026	2983	51.26
4	A	3015	2971	90.53
5	A	3009	2966	53.82
6	A	3007	2964	59.60
7	A	2996	2953	72.69
8	A	2965	2922	76.34
9	A	2960	2917	12.85
10	A	2956	2914	40.52
11	A	2955	2912	18.08
12	A	2943	2901	19.67
13	A	2939	2897	4.56
14	A	1632	1608	28.65
15	A	1480	1459	1.83
16	A	1467	1446	11.66
17	A	1461	1440	3.78
18	A	1460	1439	1.29
19	A	1453	1432	0.65
20	A	1393	1373	3.90
21	A	1355	1336	2.78
22	A	1351	1331	2.15
23	A	1349	1329	0.15
24	A	1342	1323	2.61
25	A	1339	1320	0.53
26	A	1311	1292	0.53
27	A	1282	1264	1.17
28	A	1266	1247	2.40
29	A	1258	1240	1.11
30	A	1206	1189	3.38
31	A	1175	1158	1.26
32	A	1099	1083	7.75
33	A	1091	1075	4.49
34	A	1073	1057	0.09
35	A	1057	1042	0.32
36	A	1024	1009	6.58
37	A	1017	1002	1.90
38	A	966	952	2.60
39	A	916	902	8.32
40	A	891	878	49.32
41	A	870	858	7.05
42	A	843	831	86.98
43	A	832	820	23.40
44	A	778	767	0.16
45	A	767	756	4.46
46	A	544	536	1.20
47	A	456	450	1.10
48	A	444	438	1.92
49	A	402	396	0.18
50	A	340	335	12.19
51	A	329	324	1.40
52	A	245	242	21.73
53	A	217	214	16.41
54	A	155	152	0.34

Unscaled Zero Point Vibrational Energy (zpe) 40295.3 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 39715.0 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 B97D3/TZVP

A	B	C
0.14170	0.07306	0.05310

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.885	0.012	0.287
C2	1.182	-1.255	-0.217
C3	-0.305	-1.267	0.162
C4	-1.033	-0.012	-0.330
C5	-0.320	1.253	0.181
C6	1.167	1.275	-0.204
N7	-2.459	-0.099	0.027
H8	2.934	0.020	-0.036
H9	1.894	0.007	1.388
H10	1.273	-1.304	-1.313
H11	1.678	-2.150	0.178
H12	-0.806	-2.156	-0.239
H13	-0.398	-1.316	1.259
H14	-0.986	-0.007	-1.431
H15	-0.415	1.282	1.278
H16	-0.831	2.146	-0.206
H17	1.651	2.174	0.199
H18	1.254	1.336	-1.299
H19	-2.945	0.739	-0.288
H20	-2.549	-0.114	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		1.5342	2.5391	2.9831	2.5321	1.5339	4.3533	1.0976	1.1004	2.1602	2.1750	3.4952	2.8145	3.3459	2.8085	3.4887	2.1765	2.1606	4.9183	4.4999
C2	1.5342		1.5347	2.5426	2.9501	2.5301	3.8278	2.1742	2.1618	1.1002	1.0974	2.1827	2.1639	2.7804	3.3505	3.9515	3.4857	2.8086	4.5840	4.1000
C3	2.5391	1.5347		1.5324	2.5203	2.9603	2.4542	3.4908	2.8207	2.1605	2.1706	1.0961	1.1021	2.1425	2.7852	3.4726	3.9583	3.3680	3.3463	2.6723
C4	2.9831	2.5426	1.5324		1.5401	2.5523	1.4723	3.9784	3.3939	2.8205	3.4901	2.1573	2.1516	1.1013	2.1552	2.1709	3.5023	2.8265	2.0544	2.0476
C5	2.5321	2.9501	2.5203	1.5401		1.5356	2.5357	3.4861	2.8120	3.3628	3.9462	3.4686	2.7869	2.1515	1.1016	1.0990	2.1752	2.1620	2.7163	2.7537
C6	1.5339	2.5301	2.9603	2.5523	1.5356		3.8844	2.1742	2.1612	2.8097	3.4845	3.9577	3.3621	2.7899	2.1679	2.1790	1.0976	1.1004	4.1476	4.1584
N7	4.3533	3.8278	2.4542	1.4723	2.5357	3.8844		5.3947	4.5615	4.1445	4.6199	2.6517	2.6916	2.0742	2.7660	2.7828	4.6999	4.1959	1.0187	1.0196
H8	1.0976	2.1742	3.4908	3.9784	3.4861	2.1742	5.3947		1.7632	2.4783	2.5167	4.3315	3.8166	4.1610	3.8130	4.3268	2.5182	2.4800	5.9283	5.5898
H9	1.1004	2.1618	2.8207	3.3939	2.8120	2.1612	4.5615	1.7632		3.0651	2.4823	3.8220	2.6491	4.0293	2.6403	3.8127	2.4838	3.0652	5.1728	4.4578
H10	2.1602	1.1002	2.1605	2.8205	3.3628	2.8097	4.1445	2.4783	3.0651		1.7614	2.4903	3.0677	2.6082	4.0318	4.1897	3.8114	2.6405	4.7977	4.6448
H11	2.1750	1.0974	2.1706	3.4901	3.9462	3.4845	4.6199	2.5167	2.4823	1.7614		2.5186	2.4853	3.7789	4.1684	4.9896	4.3245	3.8102	5.4714	4.7708
H12	3.4952	2.1827	1.0961	2.1573	3.4686	3.9577	2.6517	4.3315	3.8220	2.4903	2.5186		1.7654	2.4637	3.7780	4.3013	4.9974	4.1905	3.5993	2.9745
H13	2.8145	2.1639	1.1021	2.1516	2.7869	3.3621	2.6916	3.8166	2.6491	3.0677	2.4853	1.7654		3.0487	2.5982	3.7834	4.1835	4.0384	3.6196	2.4731
H14	3.3459	2.7804	2.1425	1.1013	2.1515	2.7899	2.0742	4.1610	4.0293	2.6082	3.7789	2.4637	3.0487		3.0537	2.4813	3.7903	2.6152	2.3871	2.9275
H15	2.8085	3.3505	2.7852	2.1552	1.1016	2.1679	2.7660	3.8130	2.6403	4.0318	4.1684	3.7780	2.5982	3.0537		1.7663	2.4958	3.0712	3.0247	2.5611
H16	3.4887	3.9515	3.4726	2.1709	1.0990	2.1790	2.7828	4.3268	3.8127	4.1897	4.9896	4.3013	3.7834	2.4813	1.7663		2.5148	2.4894	2.5409	3.1012
H17	2.1765	3.4857	3.9583	3.5023	2.1752	1.0976	4.6999	2.5182	2.4838	3.8114	4.3245	4.9974	4.1835	3.7903	2.4958	2.5148		1.7620	4.8396	4.8568
H18	2.1606	2.8086	3.3680	2.8265	2.1620	1.1004	4.1959	2.4800	3.0652	2.6405	3.8102	4.1905	4.0384	2.6152	3.0712	2.4894	1.7620		4.3603	4.6959
H19	4.9183	4.5840	3.3463	2.0544	2.7163	4.1476	1.0187	5.9283	5.1728	4.7977	5.4714	3.5993	3.6196	2.3871	3.0247	2.5409	4.8396	4.3603		1.6294
H20	4.4999	4.1000	2.6723	2.0476	2.7537	4.1584	1.0196	5.5898	4.4578	4.6448	4.7708	2.9745	2.4731	2.9275	2.5611	3.1012	4.8568	4.6959	1.6294

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.666	C1	C2	H10	109.061
C1	C2	H11	110.379	C1	C6	C5	111.165
C1	C6	H17	110.503	C1	C6	H18	109.096
C2	C1	C6	111.108	C2	C1	H8	110.308
C2	C1	H9	109.174	C2	C3	C4	111.991
C2	C3	H12	111.035	C2	C3	H13	109.206
C3	C2	H10	109.050	C3	C2	H11	109.996
C3	C4	C5	110.222	C3	C4	N7	109.511
C3	C4	H14	107.750	C4	C3	H12	109.188
C4	C3	H13	108.400	C4	C5	C6	112.163
C4	C5	H15	108.195	C4	C5	H16	109.551
C4	N7	H19	109.779	C4	N7	H20	109.159
C5	C4	N7	114.630	C5	C4	H14	107.928
C5	C6	H17	110.286	C5	C6	H18	109.095
C6	C1	H8	110.320	C6	C1	H9	109.138
C6	C5	H15	109.484	C6	C5	H16	110.506
N7	C4	H14	106.512	H8	C1	H9	106.678
H10	C2	H11	106.541	H12	C3	H13	106.854
H15	C5	H16	106.768	H17	C6	H18	106.570
H19	N7	H20	106.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.188
2	C	-0.184
3	C	-0.192
4	C	-0.117
5	C	-0.199
6	C	-0.186
7	N	-0.347
8	H	0.109
9	H	0.083
10	H	0.088
11	H	0.109
12	H	0.121
13	H	0.076
14	H	0.097
15	H	0.076
16	H	0.096
17	H	0.109
18	H	0.087
19	H	0.183
20	H	0.180

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

	x	y	z	Total
	0.624	1.054	0.476	1.315
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.552	-3.910	-1.675
y	-3.910	-46.735	-0.762
z	-1.675	-0.762	-44.805

Traceless
	x	y	z
x	-2.782	-3.910	-1.675
y	-3.910	-0.056	-0.762
z	-1.675	-0.762	2.838

Polar
3z²-r²	5.676
x²-y²	-1.817
xy	-3.910
xz	-1.675
yz	-0.762

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

	x	y	z
x	12.961	-0.114	-0.112
y	-0.114	11.846	-0.046
z	-0.112	-0.046	10.517

<r²> (average value of r²) Å²

<r²>	234.026
(<r²>)^1/2	15.298

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)