CCCBDB calculation results Page

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

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-287.631495
Energy at 298.15K	-287.648305
HF Energy	-287.631495
Nuclear repulsion energy	329.811792

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 HF/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3749	3395	0.23
2	A	3652	3307	0.43
3	A	3261	2953	52.00
4	A	3244	2938	92.99
5	A	3233	2928	28.23
6	A	3232	2927	54.20
7	A	3226	2922	51.28
8	A	3207	2904	28.41
9	A	3193	2891	12.22
10	A	3192	2890	19.59
11	A	3190	2889	9.63
12	A	3183	2883	28.93
13	A	3178	2878	16.71
14	A	1842	1668	30.34
15	A	1669	1511	2.51
16	A	1661	1504	17.90
17	A	1652	1496	4.79
18	A	1650	1495	1.38
19	A	1646	1491	1.16
20	A	1542	1396	5.03
21	A	1517	1374	0.25
22	A	1510	1367	0.79
23	A	1505	1363	1.52
24	A	1503	1361	0.77
25	A	1499	1357	1.64
26	A	1478	1338	0.37
27	A	1432	1296	1.24
28	A	1417	1283	1.82
29	A	1402	1270	0.99
30	A	1336	1210	1.71
31	A	1309	1186	1.55
32	A	1212	1098	1.83
33	A	1210	1095	5.11
34	A	1179	1068	8.80
35	A	1136	1029	0.12
36	A	1117	1012	7.26
37	A	1103	999	3.86
38	A	1054	955	2.28
39	A	1017	921	2.47
40	A	961	870	7.27
41	A	940	851	14.32
42	A	885	801	1.56
43	A	868	786	5.14
44	A	830	751	21.74
45	A	778	704	247.95
46	A	593	537	1.52
47	A	489	443	1.15
48	A	484	438	2.20
49	A	438	397	0.17
50	A	359	325	12.74
51	A	354	320	3.03
52	A	272	246	44.55
53	A	240	217	9.94
54	A	169	153	0.23

Unscaled Zero Point Vibrational Energy (zpe) 43997.4 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 39844.1 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 HF/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 HF/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	3.1231
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	3.1231	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 HF/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	-47.778	-4.096	-1.572
y	-4.096	-46.942	-0.715
z	-1.572	-0.715	-44.697

Traceless
	x	y	z
x	-1.958	-4.096	-1.572
y	-4.096	-0.704	-0.715
z	-1.572	-0.715	2.662

Polar
3z²-r²	5.324
x²-y²	-0.836
xy	-4.096
xz	-1.572
yz	-0.715

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

	x	y	z
x	9.978	-0.237	-0.091
y	-0.237	9.001	-0.184
z	-0.091	-0.184	8.421

<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: HF/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: HF/3-21G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)