CCCBDB calculation results Page

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

Energy calculated at ROHF/3-21G

	hartrees
Energy at 0K	-287.631495
Energy at 298.15K	-287.648305
HF Energy	-287.631495
Nuclear repulsion energy	329.811793

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 ROHF/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3749	3401	0.23
2	A	3652	3312	0.43
3	A	3261	2957	52.08
4	A	3244	2942	93.20
5	A	3233	2932	28.23
6	A	3232	2931	54.26
7	A	3226	2926	51.20
8	A	3207	2909	28.48
9	A	3193	2896	12.74
10	A	3192	2895	19.21
11	A	3190	2893	9.51
12	A	3183	2887	28.84
13	A	3178	2883	16.71
14	A	1842	1670	30.32
15	A	1669	1514	2.51
16	A	1661	1506	17.91
17	A	1652	1498	4.80
18	A	1650	1497	1.39
19	A	1646	1493	1.16
20	A	1542	1399	5.03
21	A	1517	1376	0.25
22	A	1510	1369	0.79
23	A	1505	1365	1.52
24	A	1503	1363	0.77
25	A	1499	1359	1.64
26	A	1478	1340	0.37
27	A	1432	1298	1.24
28	A	1417	1285	1.82
29	A	1402	1272	0.99
30	A	1336	1212	1.71
31	A	1309	1188	1.56
32	A	1212	1099	1.83
33	A	1210	1097	5.11
34	A	1179	1070	8.80
35	A	1136	1030	0.12
36	A	1117	1013	7.26
37	A	1103	1001	3.86
38	A	1054	956	2.29
39	A	1017	922	2.46
40	A	961	872	7.26
41	A	940	853	14.34
42	A	885	802	1.56
43	A	868	787	5.15
44	A	830	753	21.84
45	A	778	706	247.82
46	A	593	538	1.52
47	A	489	444	1.15
48	A	484	439	2.20
49	A	438	398	0.17
50	A	359	326	12.85
51	A	354	321	2.95
52	A	272	247	44.73
53	A	240	218	9.70
54	A	169	153	0.22

Unscaled Zero Point Vibrational Energy (zpe) 43997.6 cm^-1
Scaled (by 0.907) Zero Point Vibrational Energy (zpe) 39905.8 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 ROHF/3-21G

A	B	C
0.14184	0.07315	0.05325

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

Geometric Data calculated at ROHF/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.884	0.007	0.299
C2	1.180	-1.259	-0.228
C3	-0.308	-1.265	0.167
C4	-1.026	-0.006	-0.338
C5	-0.316	1.258	0.188
C6	1.172	1.274	-0.213
N7	-2.448	-0.085	0.041
H8	2.924	0.012	-0.012
H9	1.866	0.001	1.385
H10	1.263	-1.288	-1.311
H11	1.669	-2.147	0.159
H12	-0.814	-2.135	-0.232
H13	-0.392	-1.302	1.251
H14	-0.985	-0.000	-1.422
H15	-0.398	1.272	1.273
H16	-0.818	2.143	-0.191
H17	1.655	2.161	0.182
H18	1.251	1.314	-1.296
H19	-3.014	0.636	-0.371
H20	-2.584	-0.121	1.038

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		1.5409	2.5379	2.9792	2.5328	1.5406	4.3409	1.0851	1.0865	2.1571	2.1686	3.4856	2.7930	3.3457	2.7853	3.4790	2.1694	2.1571	4.9836	4.5306
C2	1.5409		1.5402	2.5402	2.9570	2.5326	3.8232	2.1685	2.1582	1.0866	1.0849	2.1785	2.1591	2.7749	3.3392	3.9456	3.4769	2.7870	4.6050	4.1313
C3	2.5379	1.5402		1.5352	2.5225	2.9628	2.4468	3.4799	2.7951	2.1576	2.1654	1.0829	1.0879	2.1408	2.7691	3.4643	3.9487	3.3501	3.3503	2.6918
C4	2.9792	2.5402	1.5352		1.5420	2.5462	1.4739	3.9636	3.3667	2.7990	3.4783	2.1426	2.1468	1.0848	2.1502	2.1636	3.4864	2.8008	2.0891	2.0816
C5	2.5328	2.9570	2.5225	1.5420		1.5406	2.5245	3.4763	2.7876	3.3501	3.9408	3.4547	2.7724	2.1506	1.0876	1.0864	2.1681	2.1586	2.8250	2.7869
C6	1.5406	2.5326	2.9628	2.5462	1.5406		3.8749	2.1682	2.1575	2.7889	3.4762	3.9450	3.3498	2.7818	2.1611	2.1714	1.0849	1.0868	4.2370	4.1969
N7	4.3409	3.8232	2.4468	1.4739	2.5245	3.8749		5.3732	4.5194	4.1294	4.6064	2.6357	2.6780	2.0712	2.7502	2.7707	4.6802	4.1749	1.0053	1.0062
H8	1.0851	2.1685	3.4799	3.9636	3.4763	2.1682	5.3732		1.7520	2.4772	2.5028	4.3165	3.7838	4.1557	3.7777	4.3096	2.5027	2.4786	5.9814	5.6085
H9	1.0865	2.1582	2.7951	3.3667	2.7876	2.1575	4.5194	1.7520		3.0483	2.4803	3.7895	2.6103	4.0012	2.5990	3.7784	2.4816	3.0481	5.2251	4.4652
H10	2.1571	1.0866	2.1576	2.7990	3.3501	2.7889	4.1294	2.4772	3.0483		1.7501	2.4892	3.0503	2.5937	3.9991	4.1665	3.7789	2.6028	4.7838	4.6563
H11	2.1686	1.0849	2.1654	3.4783	3.9408	3.4762	4.6064	2.5028	2.4803	1.7501		2.5143	2.4810	3.7623	4.1477	4.9710	4.3077	3.7777	5.4736	4.7924
H12	3.4856	2.1785	1.0829	2.1426	3.4547	3.9450	2.6357	4.3165	3.7895	2.4892	2.5143		1.7529	2.4498	3.7482	4.2782	4.9724	4.1585	3.5410	2.9669
H13	2.7930	2.1591	1.0879	2.1468	2.7724	3.3498	2.6780	3.7838	2.6103	3.0503	2.4810	1.7529		3.0319	2.5743	3.7588	4.1625	4.0038	3.6417	2.4990
H14	3.3457	2.7749	2.1408	1.0848	2.1506	2.7818	2.0712	4.1557	4.0012	2.5937	3.7623	2.4498	3.0319		3.0378	2.4775	3.7705	2.5969	2.3721	2.9363
H15	2.7853	3.3392	2.7691	2.1502	1.0876	2.1611	2.7502	3.7777	2.5990	3.9991	4.1477	3.7482	2.5743	3.0378		1.7543	2.4890	3.0525	3.1545	2.6030
H16	3.4790	3.9456	3.4643	2.1636	1.0864	2.1714	2.7707	4.3096	3.7784	4.1665	4.9710	4.2782	3.7588	2.4775	1.7543		2.5012	2.4873	2.6695	3.1232
H17	2.1694	3.4769	3.9487	3.4864	2.1681	1.0849	4.6802	2.5027	2.4816	3.7789	4.3077	4.9724	4.1625	3.7705	2.4890	2.5012		1.7505	4.9430	4.8899
H18	2.1571	2.7870	3.3501	2.8008	2.1586	1.0868	4.1749	2.4786	3.0481	2.6028	3.7777	4.1585	4.0038	2.5969	3.0525	2.4873	1.7505		4.4164	4.7128
H19	4.9836	4.6050	3.3503	2.0891	2.8250	4.2370	1.0053	5.9814	5.2251	4.7838	5.4736	3.5410	3.6417	2.3721	3.1545	2.6695	4.9430	4.4164		1.6559
H20	4.5306	4.1313	2.6918	2.0816	2.7869	4.1969	1.0062	5.6085	4.4652	4.6563	4.7924	2.9669	2.4990	2.9363	2.6030	3.1232	4.8899	4.7128	1.6559

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.914	C1	C2	H10	109.138
C1	C2	H11	110.146	C1	C6	C5	110.575
C1	C6	H17	110.231	C1	C6	H18	109.147
C2	C1	C6	110.546	C2	C1	H8	110.126
C2	C1	H9	109.230	C2	C3	C4	111.379
C2	C3	H12	111.103	C2	C3	H13	109.273
C3	C2	H10	109.224	C3	C2	H11	109.943
C3	C4	C5	110.119	C3	C4	N7	108.791
C3	C4	H14	108.366	C4	C3	H12	108.620
C4	C3	H13	108.655	C4	C5	C6	111.380
C4	C5	H15	108.466	C4	C5	H16	109.585
C4	N7	H19	113.494	C4	N7	H20	112.775
C5	C4	N7	113.639	C5	C4	H14	108.658
C5	C6	H17	110.127	C5	C6	H18	109.273
C6	C1	H8	110.120	C6	C1	H9	109.193
C6	C5	H15	109.419	C6	C5	H16	110.302
N7	C4	H14	107.106	H8	C1	H9	107.565
H10	C2	H11	107.399	H12	C3	H13	107.709
H15	C5	H16	107.593	H17	C6	H18	107.421
H19	N7	H20	110.824

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.406
2	C	-0.418
3	C	-0.381
4	C	-0.032
5	C	-0.406
6	C	-0.416
7	N	-0.777
8	H	0.208
9	H	0.201
10	H	0.202
11	H	0.209
12	H	0.228
13	H	0.190
14	H	0.216
15	H	0.192
16	H	0.199
17	H	0.209
18	H	0.201
19	H	0.291
20	H	0.288

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

	x	y	z	Total
	0.420	1.148	0.456	1.305
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.775	-4.095	-1.572
y	-4.095	-46.941	-0.715
z	-1.572	-0.715	-44.698

Traceless
	x	y	z
x	-1.956	-4.095	-1.572
y	-4.095	-0.704	-0.715
z	-1.572	-0.715	2.660

Polar
3z²-r²	5.319
x²-y²	-0.835
xy	-4.095
xz	-1.572
yz	-0.715

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	233.474
(<r²>)^1/2	15.280

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: ROHF/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: ROHF/3-21G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)