CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-289.472740
Energy at 298.15K	-289.489087
HF Energy	-289.472740
Nuclear repulsion energy	330.297686

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3534	3381	0.81
2	A	3429	3281	2.57
3	A	3140	3004	31.29
4	A	3125	2989	56.18
5	A	3117	2982	26.74
6	A	3114	2979	40.69
7	A	3105	2970	46.97
8	A	3071	2938	46.25
9	A	3065	2933	7.23
10	A	3063	2931	17.07
11	A	3061	2928	13.80
12	A	3048	2916	16.98
13	A	3047	2915	11.85
14	A	1717	1643	26.19
15	A	1550	1483	3.02
16	A	1544	1477	25.37
17	A	1534	1468	4.99
18	A	1533	1467	3.74
19	A	1527	1461	2.87
20	A	1428	1366	4.54
21	A	1403	1343	0.62
22	A	1399	1338	1.01
23	A	1395	1335	1.03
24	A	1392	1332	1.71
25	A	1385	1325	1.91
26	A	1365	1306	0.60
27	A	1335	1277	0.75
28	A	1320	1263	1.93
29	A	1303	1246	1.69
30	A	1246	1192	1.18
31	A	1219	1166	1.20
32	A	1146	1096	5.18
33	A	1129	1080	1.73
34	A	1115	1067	3.47
35	A	1100	1052	0.12
36	A	1060	1014	4.32
37	A	1055	1009	1.56
38	A	1005	962	2.84
39	A	947	906	0.78
40	A	909	870	17.12
41	A	897	859	3.11
42	A	858	821	1.56
43	A	807	772	3.93
44	A	800	766	6.98
45	A	722	691	238.37
46	A	543	520	1.56
47	A	452	432	1.73
48	A	443	424	3.12
49	A	402	384	0.07
50	A	333	318	15.62
51	A	323	309	5.10
52	A	263	252	38.48
53	A	227	217	11.37
54	A	155	148	0.35

Unscaled Zero Point Vibrational Energy (zpe) 41601.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 39799.9 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 B1B95/3-21G

A	B	C
0.14284	0.07350	0.05370

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.875	0.004	0.302
C2	1.172	-1.252	-0.233
C3	-0.308	-1.255	0.173
C4	-1.022	-0.003	-0.340
C5	-0.309	1.250	0.195
C6	1.170	1.264	-0.218
N7	-2.446	-0.091	0.031
H8	2.928	0.007	0.004
H9	1.836	-0.003	1.398
H10	1.243	-1.261	-1.328
H11	1.668	-2.154	0.139
H12	-0.829	-2.135	-0.210
H13	-0.381	-1.267	1.270
H14	-0.966	0.002	-1.435
H15	-0.381	1.239	1.291
H16	-0.820	2.149	-0.168
H17	1.664	2.164	0.161
H18	1.236	1.284	-1.313
H19	-2.988	0.687	-0.348
H20	-2.555	-0.120	1.047

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		1.5352	2.5227	2.9675	2.5170	1.5347	4.3306	1.0946	1.0971	2.1574	2.1741	3.4857	2.7641	3.3296	2.7556	3.4767	2.1751	2.1571	4.9537	4.4936
C2	1.5352		1.5347	2.5274	2.9392	2.5161	3.8092	2.1735	2.1596	1.0970	1.0944	2.1880	2.1612	2.7546	3.3078	3.9426	3.4737	2.7566	4.5917	4.1003
C3	2.5227	1.5347		1.5301	2.5050	2.9462	2.4387	3.4772	2.7687	2.1583	2.1709	1.0927	1.0990	2.1446	2.7340	3.4595	3.9466	3.3220	3.3509	2.6650
C4	2.9675	2.5274	1.5301		1.5378	2.5349	1.4738	3.9656	3.3457	2.7732	3.4776	2.1447	2.1450	1.0968	2.1482	2.1689	3.4876	2.7756	2.0835	2.0702
C5	2.5170	2.9392	2.5050	1.5378		1.5357	2.5283	3.4733	2.7605	3.3217	3.9372	3.4487	2.7380	2.1557	1.0985	1.0961	2.1749	2.1597	2.7907	2.7648
C6	1.5347	2.5161	2.9462	2.5349	1.5357		3.8696	2.1730	2.1588	2.7591	3.4726	3.9434	3.3203	2.7633	2.1639	2.1786	1.0944	1.0973	4.1998	4.1698
N7	4.3306	3.8092	2.4387	1.4738	2.5283	3.8696		5.3753	4.4965	4.1017	4.6035	2.6170	2.6804	2.0855	2.7611	2.7757	4.6900	4.1540	1.0215	1.0227
H8	1.0946	2.1735	3.4772	3.9656	3.4733	2.1730	5.3753		1.7709	2.4941	2.5053	4.3305	3.7649	4.1514	3.7585	4.3210	2.5055	2.4955	5.9658	5.5828
H9	1.0971	2.1596	2.7687	3.3457	2.7605	2.1588	4.4965	1.7709		3.0606	2.4990	3.7737	2.5557	3.9850	2.5436	3.7603	2.5010	3.0602	5.1770	4.4067
H10	2.1574	1.0970	2.1583	2.7732	3.3217	2.7591	4.1017	2.4941	3.0606		1.7689	2.5119	3.0634	2.5465	3.9682	4.1513	3.7582	2.5445	4.7601	4.6224
H11	2.1741	1.0944	2.1709	3.4776	3.9372	3.4726	4.6035	2.5053	2.4990	1.7689		2.5216	2.5026	3.7497	4.1280	4.9805	4.3183	3.7565	5.4763	4.7745
H12	3.4857	2.1880	1.0927	2.1447	3.4487	3.9434	2.6170	4.3305	3.7737	2.5119	2.5216		1.7731	2.4669	3.7201	4.2848	4.9837	4.1438	3.5559	2.9358
H13	2.7641	2.1612	1.0990	2.1450	2.7380	3.3203	2.6804	3.7649	2.5557	3.0634	2.5026	1.7731		3.0446	2.5065	3.7327	4.1453	3.9739	3.6382	2.4684
H14	3.3296	2.7546	2.1446	1.0968	2.1557	2.7633	2.0855	4.1514	3.9850	2.5465	3.7497	2.4669	3.0446		3.0506	2.4982	3.7601	2.5509	2.3963	2.9499
H15	2.7556	3.3078	2.7340	2.1482	1.0985	2.1639	2.7611	3.7585	2.5436	3.9682	4.1280	3.7201	2.5065	3.0506		1.7747	2.5128	3.0658	3.1288	2.5751
H16	3.4767	3.9426	3.4595	2.1689	1.0961	2.1786	2.7757	4.3210	3.7603	4.1513	4.9805	4.2848	3.7327	2.4982	1.7747		2.5056	2.5081	2.6213	3.1038
H17	2.1751	3.4737	3.9466	3.4876	2.1749	1.0944	4.6900	2.5055	2.5010	3.7582	4.3183	4.9837	4.1453	3.7601	2.5128	2.5056		1.7693	4.9073	4.8783
H18	2.1571	2.7566	3.3220	2.7756	2.1597	1.0973	4.1540	2.4955	3.0602	2.5445	3.7565	4.1438	3.9739	2.5509	3.0658	2.5081	1.7693		4.3741	4.6809
H19	4.9537	4.5917	3.3509	2.0835	2.7907	4.1998	1.0215	5.9658	5.1770	4.7601	5.4763	3.5559	3.6382	2.3963	3.1288	2.6213	4.9073	4.3741		1.6690
H20	4.4936	4.1003	2.6650	2.0702	2.7648	4.1698	1.0227	5.5828	4.4067	4.6224	4.7745	2.9358	2.4684	2.9499	2.5751	3.1038	4.8783	4.6809	1.6690

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.521	C1	C2	H10	108.954
C1	C2	H11	110.411	C1	C6	C5	110.120
C1	C6	H17	110.530	C1	C6	H18	108.950
C2	C1	C6	110.084	C2	C1	H8	110.352
C2	C1	H9	109.116	C2	C3	C4	111.107
C2	C3	H12	111.664	C2	C3	H13	109.168
C3	C2	H10	109.055	C3	C2	H11	110.194
C3	C4	C5	109.474	C3	C4	N7	108.539
C3	C4	H14	108.321	C4	C3	H12	108.564
C4	C3	H13	108.228	C4	C5	C6	111.129
C4	C5	H15	107.984	C4	C5	H16	109.723
C4	N7	H19	111.946	C4	N7	H20	110.742
C5	C4	N7	114.158	C5	C4	H14	108.658
C5	C6	H17	110.440	C5	C6	H18	109.079
C6	C1	H8	110.351	C6	C1	H9	109.088
C6	C5	H15	109.342	C6	C5	H16	110.634
N7	C4	H14	107.533	H8	C1	H9	107.799
H10	C2	H11	107.639	H12	C3	H13	108.000
H15	C5	H16	107.934	H17	C6	H18	107.663
H19	N7	H20	109.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.410
2	C	-0.418
3	C	-0.383
4	C	-0.096
5	C	-0.406
6	C	-0.418
7	N	-0.675
8	H	0.209
9	H	0.203
10	H	0.205
11	H	0.210
12	H	0.227
13	H	0.191
14	H	0.216
15	H	0.193
16	H	0.199
17	H	0.209
18	H	0.204
19	H	0.272
20	H	0.269

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

	x	y	z	Total
	0.382	1.157	0.520	1.325
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.535	-4.131	-1.759
y	-4.131	-45.752	-0.704
z	-1.759	-0.704	-43.882

Traceless
	x	y	z
x	-1.718	-4.131	-1.759
y	-4.131	-0.543	-0.704
z	-1.759	-0.704	2.261

Polar
3z²-r²	4.522
x²-y²	-0.784
xy	-4.131
xz	-1.759
yz	-0.704

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

	x	y	z
x	10.442	-0.233	-0.116
y	-0.233	9.343	-0.185
z	-0.116	-0.185	8.637

<r²> (average value of r²) Å²

<r²>	231.429
(<r²>)^1/2	15.213

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)