CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-291.308475
Energy at 298.15K	-291.324863
HF Energy	-291.308475
Nuclear repulsion energy	329.198616

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 B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3542	3424	0.54
2	A	3465	3350	2.24
3	A	3068	2966	45.89
4	A	3055	2954	86.23
5	A	3050	2949	53.14
6	A	3049	2948	56.87
7	A	3037	2936	68.30
8	A	3009	2909	71.67
9	A	3004	2904	8.86
10	A	3000	2901	35.67
11	A	2998	2898	14.35
12	A	2986	2887	13.90
13	A	2982	2883	5.12
14	A	1658	1603	29.33
15	A	1508	1458	2.05
16	A	1494	1445	12.56
17	A	1490	1440	4.53
18	A	1488	1439	1.44
19	A	1482	1433	0.43
20	A	1422	1375	4.45
21	A	1381	1335	1.93
22	A	1377	1332	2.03
23	A	1375	1329	1.71
24	A	1368	1323	1.54
25	A	1365	1320	0.71
26	A	1335	1291	0.54
27	A	1303	1260	1.18
28	A	1287	1244	2.73
29	A	1281	1238	1.06
30	A	1226	1185	3.51
31	A	1198	1158	1.43
32	A	1124	1087	8.58
33	A	1111	1074	5.62
34	A	1090	1054	0.04
35	A	1075	1039	0.40
36	A	1045	1010	7.91
37	A	1034	999	1.33
38	A	983	950	1.88
39	A	931	900	13.55
40	A	908	878	60.62
41	A	883	854	9.79
42	A	860	832	91.76
43	A	846	818	11.33
44	A	790	764	0.23
45	A	780	754	3.26
46	A	551	533	1.31
47	A	459	444	1.01
48	A	450	435	1.87
49	A	406	393	0.16
50	A	343	332	12.79
51	A	330	319	1.07
52	A	258	250	29.48
53	A	225	217	7.71
54	A	159	154	0.26

Unscaled Zero Point Vibrational Energy (zpe) 40961.9 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 39602.0 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 B3LYP/6-311G**

A	B	C
0.14139	0.07300	0.05298

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.887	0.012	0.286
C2	1.184	-1.258	-0.215
C3	-0.305	-1.269	0.160
C4	-1.036	-0.012	-0.329
C5	-0.321	1.256	0.177
C6	1.168	1.278	-0.202
N7	-2.457	-0.102	0.034
H8	2.932	0.020	-0.041
H9	1.904	0.007	1.383
H10	1.281	-1.316	-1.306
H11	1.678	-2.148	0.187
H12	-0.806	-2.152	-0.247
H13	-0.405	-1.328	1.253
H14	-0.997	-0.008	-1.427
H15	-0.422	1.297	1.271
H16	-0.829	2.145	-0.217
H17	1.650	2.172	0.207
H18	1.261	1.347	-1.294
H19	-2.957	0.710	-0.317
H20	-2.551	-0.076	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		1.5354	2.5430	2.9877	2.5372	1.5351	4.3529	1.0948	1.0978	2.1602	2.1729	3.4963	2.8257	3.3539	2.8199	3.4896	2.1741	2.1604	4.9318	4.5040
C2	1.5354		1.5357	2.5483	2.9561	2.5352	3.8280	2.1724	2.1616	1.0977	1.0947	2.1823	2.1639	2.7903	3.3629	3.9531	3.4864	2.8202	4.5864	4.1155
C3	2.5430	1.5357		1.5340	2.5260	2.9646	2.4512	3.4908	2.8304	2.1604	2.1693	1.0934	1.0997	2.1414	2.7989	3.4746	3.9581	3.3781	3.3437	2.6934
C4	2.9877	2.5483	1.5340		1.5415	2.5571	1.4688	3.9790	3.4029	2.8329	3.4921	2.1537	2.1522	1.0987	2.1561	2.1699	3.5030	2.8387	2.0525	2.0472
C5	2.5372	2.9561	2.5260	1.5415		1.5367	2.5348	3.4870	2.8230	3.3739	3.9481	3.4688	2.8007	2.1505	1.0992	1.0963	2.1732	2.1621	2.7372	2.7396
C6	1.5351	2.5352	2.9646	2.5571	1.5367		3.8855	2.1722	2.1609	2.8211	3.4854	3.9576	3.3732	2.7993	2.1671	2.1768	1.0948	1.0978	4.1658	4.1501
N7	4.3529	3.8280	2.4512	1.4688	2.5348	3.8855		5.3909	4.5665	4.1524	4.6160	2.6473	2.6835	2.0677	2.7614	2.7857	4.6969	4.2055	1.0165	1.0175
H8	1.0948	2.1724	3.4908	3.9790	3.4870	2.1722	5.3909		1.7568	2.4724	2.5158	4.3288	3.8246	4.1658	3.8209	4.3228	2.5170	2.4736	5.9363	5.5910
H9	1.0978	2.1616	2.8304	3.4029	2.8230	2.1609	4.5665	1.7568		3.0618	2.4759	3.8302	2.6704	4.0388	2.6621	3.8209	2.4770	3.0618	5.1985	4.4688
H10	2.1602	1.0977	2.1604	2.8329	3.3739	2.8211	4.1524	2.4724	3.0618		1.7550	2.4854	3.0647	2.6291	4.0455	4.1969	3.8196	2.6629	4.8008	4.6647
H11	2.1729	1.0947	2.1693	3.4921	3.9481	3.4854	4.6160	2.5158	2.4759	1.7550		2.5217	2.4791	3.7864	4.1775	4.9876	4.3203	3.8186	5.4691	4.7870
H12	3.4963	2.1823	1.0934	2.1537	3.4688	3.9576	2.6473	4.3288	3.8302	2.4854	2.5217		1.7585	2.4547	3.7877	4.2971	4.9934	4.1968	3.5813	3.0048
H13	2.8257	2.1639	1.0997	2.1522	2.8007	3.3732	2.6835	3.8246	2.6704	3.0647	2.4791	1.7585		3.0454	2.6247	3.7948	4.1908	4.0516	3.6245	2.4932
H14	3.3539	2.7903	2.1414	1.0987	2.1505	2.7993	2.0677	4.1658	4.0388	2.6291	3.7864	2.4547	3.0454		3.0507	2.4748	3.7972	2.6364	2.3647	2.9224
H15	2.8199	3.3629	2.7989	2.1561	1.0992	2.1671	2.7614	3.8209	2.6621	4.0455	4.1775	3.7877	2.6247	3.0507		1.7600	2.4877	3.0677	3.0487	2.5434
H16	3.4896	3.9531	3.4746	2.1699	1.0963	2.1768	2.7857	4.3228	3.8209	4.1969	4.9876	4.2971	3.7948	2.4748	1.7600		2.5142	2.4828	2.5690	3.0818
H17	2.1741	3.4864	3.9581	3.5030	2.1732	1.0948	4.6969	2.5170	2.4770	3.8196	4.3203	4.9934	4.1908	3.7972	2.4877	2.5142		1.7555	4.8615	4.8379
H18	2.1604	2.8202	3.3781	2.8387	2.1621	1.0978	4.2055	2.4736	3.0618	2.6629	3.8186	4.1968	4.0516	2.6364	3.0677	2.4828	1.7555		4.3769	4.6945
H19	4.9318	4.5864	3.3437	2.0525	2.7372	4.1658	1.0165	5.9363	5.1985	4.8008	5.4691	3.5813	3.6245	2.3647	3.0487	2.5690	4.8615	4.3769		1.6264
H20	4.5040	4.1155	2.6934	2.0472	2.7396	4.1501	1.0175	5.5910	4.4688	4.6647	4.7870	3.0048	2.4932	2.9224	2.5434	3.0818	4.8379	4.6945	1.6264

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.797	C1	C2	H10	109.123
C1	C2	H11	110.297	C1	C6	C5	111.373
C1	C6	H17	110.404	C1	C6	H18	109.153
C2	C1	C6	111.316	C2	C1	H8	110.243
C2	C1	H9	109.223	C2	C3	C4	112.226
C2	C3	H12	111.095	C2	C3	H13	109.276
C3	C2	H10	109.118	C3	C2	H11	109.987
C3	C4	C5	110.429	C3	C4	N7	109.413
C3	C4	H14	107.704	C4	C3	H12	108.959
C4	C3	H13	108.482	C4	C5	C6	112.342
C4	C5	H15	108.303	C4	C5	H16	109.538
C4	N7	H19	110.018	C4	N7	H20	109.505
C5	C4	N7	114.691	C5	C4	H14	107.902
C5	C6	H17	110.216	C5	C6	H18	109.175
C6	C1	H8	110.248	C6	C1	H9	109.187
C6	C5	H15	109.480	C6	C5	H16	110.417
N7	C4	H14	106.395	H8	C1	H9	106.495
H10	C2	H11	106.359	H12	C3	H13	106.613
H15	C5	H16	106.572	H17	C6	H18	106.381
H19	N7	H20	106.183

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.207
2	C	-0.211
3	C	-0.176
4	C	-0.071
5	C	-0.183
6	C	-0.210
7	N	-0.434
8	H	0.108
9	H	0.102
10	H	0.102
11	H	0.110
12	H	0.117
13	H	0.090
14	H	0.110
15	H	0.088
16	H	0.096
17	H	0.108
18	H	0.102
19	H	0.181
20	H	0.177

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

	x	y	z	Total
	0.485	1.053	0.420	1.234
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.122	-3.830	-1.469
y	-3.830	-46.859	-0.642
z	-1.469	-0.642	-44.871

Traceless
	x	y	z
x	-2.256	-3.830	-1.469
y	-3.830	-0.363	-0.642
z	-1.469	-0.642	2.619

Polar
3z²-r²	5.238
x²-y²	-1.262
xy	-3.830
xz	-1.469
yz	-0.642

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

	x	y	z
x	12.087	-0.174	-0.113
y	-0.174	11.109	-0.084
z	-0.113	-0.084	9.949

<r²> (average value of r²) Å²

<r²>	234.344
(<r²>)^1/2	15.308

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3LYP/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: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)