CCCBDB calculation results Page

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

Energy calculated at ROHF/6-311G*

	hartrees
Energy at 0K	-289.284056
Energy at 298.15K	-289.300923
HF Energy	-289.284056
Nuclear repulsion energy	330.938016

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3252	0.41
2	A	3728	3190	1.47
3	A	3228	2762	77.62
4	A	3211	2747	158.38
5	A	3205	2742	96.09
6	A	3202	2740	81.42
7	A	3191	2730	94.21
8	A	3167	2710	73.25
9	A	3160	2704	23.20
10	A	3157	2702	12.16
11	A	3157	2701	8.97
12	A	3147	2692	34.42
13	A	3141	2688	13.35
14	A	1851	1584	40.20
15	A	1645	1407	1.64
16	A	1628	1393	9.27
17	A	1626	1391	4.02
18	A	1622	1388	0.97
19	A	1615	1382	0.10
20	A	1567	1340	6.29
21	A	1522	1302	5.00
22	A	1519	1300	0.93
23	A	1514	1295	1.78
24	A	1500	1283	0.71
25	A	1491	1276	2.67
26	A	1457	1247	1.53
27	A	1416	1211	1.12
28	A	1398	1196	1.70
29	A	1397	1195	2.48
30	A	1334	1141	5.75
31	A	1306	1117	2.30
32	A	1224	1048	18.53
33	A	1212	1037	7.00
34	A	1166	998	0.03
35	A	1158	991	2.34
36	A	1128	965	12.06
37	A	1106	947	1.84
38	A	1061	908	2.03
39	A	1011	865	62.94
40	A	992	849	82.91
41	A	953	815	2.52
42	A	941	806	47.13
43	A	903	773	4.45
44	A	856	732	0.42
45	A	836	716	2.23
46	A	591	506	1.09
47	A	491	420	1.21
48	A	481	412	1.83
49	A	434	372	0.19
50	A	367	314	13.93
51	A	354	303	0.94
52	A	277	237	41.06
53	A	240	206	5.69
54	A	169	144	0.34

Unscaled Zero Point Vibrational Energy (zpe) 43925.8 cm^-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 37582.9 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 ROHF/6-311G*

A	B	C
0.14252	0.07381	0.05351

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

Geometric Data calculated at ROHF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.878	0.015	0.286
C2	1.181	-1.252	-0.214
C3	-0.303	-1.267	0.158
C4	-1.032	-0.014	-0.327
C5	-0.324	1.251	0.176
C6	1.159	1.274	-0.203
N7	-2.440	-0.099	0.038
H8	2.915	0.026	-0.037
H9	1.896	0.011	1.375
H10	1.280	-1.312	-1.297
H11	1.672	-2.134	0.186
H12	-0.795	-2.142	-0.252
H13	-0.402	-1.335	1.242
H14	-0.996	-0.010	-1.415
H15	-0.422	1.300	1.261
H16	-0.826	2.133	-0.218
H17	1.635	2.162	0.203
H18	1.254	1.344	-1.285
H19	-2.946	0.684	-0.323
H20	-2.546	-0.079	1.032

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		1.5302	2.5336	2.9742	2.5278	1.5300	4.3268	1.0865	1.0891	2.1507	2.1613	3.4772	2.8176	3.3401	2.8095	3.4715	2.1624	2.1511	4.9082	4.4873
C2	1.5302		1.5304	2.5381	2.9466	2.5257	3.8085	2.1612	2.1521	1.0890	1.0862	2.1680	2.1531	2.7793	3.3553	3.9348	3.4691	2.8092	4.5597	4.1008
C3	2.5336	1.5304		1.5285	2.5184	2.9537	2.4380	3.4740	2.8195	2.1511	2.1577	1.0845	1.0908	2.1298	2.7963	3.4599	3.9392	3.3654	3.3198	2.6837
C4	2.9742	2.5381	1.5285		1.5347	2.5444	1.4571	3.9581	3.3865	2.8234	3.4743	2.1428	2.1459	1.0887	2.1493	2.1591	3.4825	2.8260	2.0373	2.0357
C5	2.5278	2.9466	2.5184	1.5347		1.5309	2.5139	3.4700	2.8111	3.3636	3.9301	3.4528	2.7989	2.1385	1.0904	1.0880	2.1604	2.1525	2.7285	2.7278
C6	1.5300	2.5257	2.9537	2.5444	1.5309		3.8595	2.1610	2.1512	2.8103	3.4682	3.9360	3.3667	2.7859	2.1551	2.1631	1.0863	1.0890	4.1489	4.1332
N7	4.3268	3.8085	2.4380	1.4571	2.5139	3.8595		5.3573	4.5384	4.1345	4.5907	2.6391	2.6703	2.0504	2.7429	2.7657	4.6630	4.1804	0.9995	1.0003
H8	1.0865	2.1612	3.4740	3.9581	3.4700	2.1610	5.3573		1.7421	2.4596	2.5018	4.3028	3.8075	4.1472	3.8012	4.2978	2.5024	2.4615	5.9050	5.5658
H9	1.0891	2.1521	2.8195	3.3865	2.8111	2.1512	4.5384	1.7421		3.0446	2.4629	3.8110	2.6667	4.0184	2.6547	3.8008	2.4637	3.0446	5.1744	4.4554
H10	2.1507	1.0890	2.1511	2.8234	3.3636	2.8103	4.1345	2.4596	3.0446		1.7403	2.4678	3.0463	2.6252	4.0329	4.1793	3.8006	2.6562	4.7744	4.6457
H11	2.1613	1.0862	2.1577	3.4743	3.9301	3.4682	4.5907	2.5018	2.4629	1.7403		2.5060	2.4614	3.7679	4.1636	4.9607	4.2964	3.7998	5.4340	4.7675
H12	3.4772	2.1680	1.0845	2.1428	3.4528	3.9360	2.6391	4.3028	3.8110	2.4678	2.5060		1.7428	2.4378	3.7784	4.2751	4.9639	4.1739	3.5524	2.9947
H13	2.8176	2.1531	1.0908	2.1459	2.7989	3.3667	2.6703	3.8075	2.6667	3.0463	2.4614	1.7428		3.0284	2.6354	3.7864	4.1789	4.0388	3.6049	2.4928
H14	3.3401	2.7793	2.1298	1.0887	2.1385	2.7859	2.0504	4.1472	4.0184	2.6252	3.7679	2.4378	3.0284		3.0340	2.4600	3.7757	2.6286	2.3404	2.8977
H15	2.8095	3.3553	2.7963	2.1493	1.0904	2.1551	2.7429	3.8012	2.6547	4.0329	4.1636	3.7784	2.6354	3.0340		1.7442	2.4688	3.0488	3.0421	2.5424
H16	3.4715	3.9348	3.4599	2.1591	1.0880	2.1631	2.7657	4.2978	3.8008	4.1793	4.9607	4.2751	3.7864	2.4600	1.7442		2.4969	2.4673	2.5694	3.0680
H17	2.1624	3.4691	3.9392	3.4825	2.1604	1.0863	4.6630	2.5024	2.4637	3.8006	4.2964	4.9639	4.1789	3.7757	2.4688	2.4969		1.7407	4.8419	4.8156
H18	2.1511	2.8092	3.3654	2.8260	2.1525	1.0890	4.1804	2.4615	3.0446	2.6562	3.7998	4.1739	4.0388	2.6286	3.0488	2.4673	1.7407		4.3587	4.6727
H19	4.9082	4.5597	3.3198	2.0373	2.7285	4.1489	0.9995	5.9050	5.1744	4.7744	5.4340	3.5524	3.6049	2.3404	3.0421	2.5694	4.8419	4.3587		1.6059
H20	4.4873	4.1008	2.6837	2.0357	2.7278	4.1332	1.0003	5.5658	4.4554	4.6457	4.7675	2.9947	2.4928	2.8977	2.5424	3.0680	4.8156	4.6727	1.6059

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.748	C1	C2	H10	109.238
C1	C2	H11	110.238	C1	C6	C5	111.350
C1	C6	H17	110.332	C1	C6	H18	109.284
C2	C1	C6	111.248	C2	C1	H8	110.216
C2	C1	H9	109.344	C2	C3	C4	112.145
C2	C3	H12	110.853	C2	C3	H13	109.305
C3	C2	H10	109.254	C3	C2	H11	109.935
C3	C4	C5	110.604	C3	C4	N7	109.470
C3	C4	H14	107.748	C4	C3	H12	109.000
C4	C3	H13	108.878	C4	C5	C6	112.202
C4	C5	H15	108.741	C4	C5	H16	109.644
C4	N7	H19	110.682	C4	N7	H20	110.487
C5	C4	N7	114.317	C5	C4	H14	108.007
C5	C6	H17	110.110	C5	C6	H18	109.332
C6	C1	H8	110.214	C6	C1	H9	109.285
C6	C5	H15	109.459	C6	C5	H16	110.227
N7	C4	H14	106.404	H8	C1	H9	106.408
H10	C2	H11	106.271	H12	C3	H13	106.482
H15	C5	H16	106.388	H17	C6	H18	106.296
H19	N7	H20	106.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.404
2	C	-0.415
3	C	-0.397
4	C	-0.021
5	C	-0.401
6	C	-0.413
7	N	-0.829
8	H	0.211
9	H	0.199
10	H	0.201
11	H	0.212
12	H	0.228
13	H	0.187
14	H	0.198
15	H	0.186
16	H	0.199
17	H	0.211
18	H	0.201
19	H	0.327
20	H	0.322

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

	x	y	z	Total
	0.531	1.170	0.462	1.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.544	-4.173	-1.561
y	-4.173	-47.022	-0.689
z	-1.561	-0.689	-44.718

Traceless
	x	y	z
x	-2.674	-4.173	-1.561
y	-4.173	-0.390	-0.689
z	-1.561	-0.689	3.065

Polar
3z²-r²	6.130
x²-y²	-1.523
xy	-4.173
xz	-1.561
yz	-0.689

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>	232.424
(<r²>)^1/2	15.245

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: ROHF/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)