CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-291.202039
Energy at 298.15K	-291.218414
HF Energy	-291.202039
Nuclear repulsion energy	330.275626

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3570	3438	0.18
2	A	3489	3360	1.55
3	A	3083	2969	43.58
4	A	3073	2959	71.30
5	A	3067	2954	43.73
6	A	3066	2953	53.60
7	A	3053	2941	62.43
8	A	3020	2909	65.37
9	A	3016	2905	11.23
10	A	3012	2901	28.55
11	A	3010	2898	31.61
12	A	2998	2887	16.54
13	A	2994	2883	3.87
14	A	1654	1593	31.08
15	A	1499	1443	2.48
16	A	1484	1430	15.02
17	A	1480	1425	5.58
18	A	1478	1424	1.75
19	A	1471	1417	0.57
20	A	1419	1367	5.12
21	A	1379	1328	2.01
22	A	1375	1325	1.47
23	A	1371	1321	3.08
24	A	1364	1313	0.52
25	A	1358	1308	0.82
26	A	1327	1278	0.51
27	A	1299	1251	0.82
28	A	1284	1236	2.26
29	A	1281	1233	1.67
30	A	1224	1179	3.76
31	A	1197	1152	1.22
32	A	1135	1093	9.20
33	A	1119	1078	5.59
34	A	1096	1055	1.08
35	A	1073	1033	0.36
36	A	1050	1012	6.25
37	A	1041	1003	0.56
38	A	987	950	1.77
39	A	935	901	21.79
40	A	905	872	43.58
41	A	886	853	17.73
42	A	860	828	103.29
43	A	855	824	2.25
44	A	788	759	1.20
45	A	786	757	2.66
46	A	548	527	1.56
47	A	455	438	1.01
48	A	447	431	2.14
49	A	403	388	0.13
50	A	341	329	13.28
51	A	328	316	1.26
52	A	257	247	29.05
53	A	224	216	8.80
54	A	158	152	0.28

Unscaled Zero Point Vibrational Energy (zpe) 41035.0 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 39520.8 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 B3PW91/6-311G**

A	B	C
0.14242	0.07355	0.05342

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.879	0.012	0.285
C2	1.179	-1.252	-0.215
C3	-0.304	-1.264	0.161
C4	-1.032	-0.012	-0.328
C5	-0.320	1.250	0.178
C6	1.163	1.272	-0.203
N7	-2.447	-0.101	0.031
H8	2.926	0.020	-0.038
H9	1.893	0.007	1.384
H10	1.273	-1.307	-1.308
H11	1.674	-2.145	0.181
H12	-0.807	-2.148	-0.241
H13	-0.400	-1.318	1.256
H14	-0.987	-0.008	-1.426
H15	-0.418	1.286	1.273
H16	-0.829	2.141	-0.210
H17	1.646	2.168	0.201
H18	1.253	1.338	-1.295
H19	-2.944	0.715	-0.312
H20	-2.540	-0.082	1.044

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		1.5294	2.5316	2.9755	2.5257	1.5291	4.3354	1.0954	1.0985	2.1555	2.1690	3.4870	2.8121	3.3387	2.8062	3.4799	2.1702	2.1557	4.9104	4.4845
C2	1.5294		1.5296	2.5375	2.9430	2.5238	3.8122	2.1684	2.1568	1.0984	1.0952	2.1787	2.1593	2.7757	3.3475	3.9422	3.4768	2.8066	4.5688	4.0963
C3	2.5316	1.5296		1.5284	2.5142	2.9516	2.4418	3.4812	2.8170	2.1555	2.1651	1.0941	1.1004	2.1361	2.7843	3.4649	3.9472	3.3633	3.3332	2.6784
C4	2.9755	2.5375	1.5284		1.5357	2.5461	1.4624	3.9689	3.3891	2.8198	3.4829	2.1494	2.1474	1.0998	2.1510	2.1660	3.4937	2.8253	2.0451	2.0389
C5	2.5257	2.9430	2.5142	1.5357		1.5306	2.5251	3.4773	2.8094	3.3592	3.9370	3.4588	2.7863	2.1461	1.1000	1.0969	2.1691	2.1571	2.7227	2.7302
C6	1.5291	2.5238	2.9516	2.5461	1.5306		3.8694	2.1683	2.1561	2.8077	3.4757	3.9467	3.3581	2.7854	2.1625	2.1728	1.0954	1.0985	4.1454	4.1346
N7	4.3354	3.8122	2.4418	1.4624	2.5251	3.8694		5.3749	4.5472	4.1336	4.6024	2.6370	2.6774	2.0653	2.7545	2.7760	4.6832	4.1862	1.0156	1.0167
H8	1.0954	2.1684	3.4812	3.9689	3.4773	2.1683	5.3749		1.7574	2.4711	2.5105	4.3217	3.8117	4.1520	3.8079	4.3153	2.5116	2.4724	5.9168	5.5724
H9	1.0985	2.1568	2.8170	3.3891	2.8094	2.1561	4.5472	1.7574		3.0589	2.4746	3.8177	2.6516	4.0239	2.6431	3.8079	2.4757	3.0588	5.1739	4.4464
H10	2.1555	1.0984	2.1555	2.8198	3.3592	2.8077	4.1336	2.4711	3.0589		1.7556	2.4844	3.0618	2.6091	4.0305	4.1843	3.8068	2.6442	4.7812	4.6439
H11	2.1690	1.0952	2.1651	3.4829	3.9370	3.4757	4.6024	2.5105	2.4746	1.7556		2.5167	2.4781	3.7723	4.1637	4.9782	4.3129	3.8056	5.4540	4.7698
H12	3.4870	2.1787	1.0941	2.1494	3.4588	3.9467	2.6370	4.3217	3.8177	2.4844	2.5167		1.7595	2.4526	3.7735	4.2892	4.9841	4.1838	3.5735	2.9867
H13	2.8121	2.1593	1.1004	2.1474	2.7863	3.3581	2.6774	3.8117	2.6516	3.0618	2.4781	1.7595		3.0419	2.6041	3.7810	4.1775	4.0366	3.6140	2.4794
H14	3.3387	2.7757	2.1361	1.0998	2.1461	2.7854	2.0653	4.1520	4.0239	2.6091	3.7723	2.4526	3.0419		3.0478	2.4748	3.7840	2.6169	2.3650	2.9184
H15	2.8062	3.3475	2.7843	2.1510	1.1000	2.1625	2.7545	3.8079	2.6431	4.0305	4.1637	3.7735	2.6041	3.0478		1.7609	2.4870	3.0648	3.0366	2.5354
H16	3.4799	3.9422	3.4649	2.1660	1.0969	2.1728	2.7760	4.3153	3.8079	4.1843	4.9782	4.2892	3.7810	2.4748	1.7609		2.5085	2.4814	2.5527	3.0729
H17	2.1702	3.4768	3.9472	3.4937	2.1691	1.0954	4.6832	2.5116	2.4757	3.8068	4.3129	4.9841	4.1775	3.7840	2.4870	2.5085		1.7561	4.8411	4.8262
H18	2.1557	2.8066	3.3633	2.8253	2.1571	1.0985	4.1862	2.4724	3.0588	2.6442	3.8056	4.1838	4.0366	2.6169	3.0648	2.4814	1.7561		4.3552	4.6769
H19	4.9104	4.5688	3.3332	2.0451	2.7227	4.1454	1.0156	5.9168	5.1739	4.7812	5.4540	3.5735	3.6140	2.3650	3.0366	2.5527	4.8411	4.3552		1.6243
H20	4.4845	4.0963	2.6784	2.0389	2.7302	4.1346	1.0167	5.5724	4.4464	4.6439	4.7698	2.9867	2.4794	2.9184	2.5354	3.0729	4.8262	4.6769	1.6243

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.702	C1	C2	H10	109.127
C1	C2	H11	110.366	C1	C6	C5	111.273
C1	C6	H17	110.476	C1	C6	H18	109.152
C2	C1	C6	111.211	C2	C1	H8	110.314
C2	C1	H9	109.221	C2	C3	C4	112.153
C2	C3	H12	111.197	C2	C3	H13	109.286
C3	C2	H10	109.114	C3	C2	H11	110.049
C3	C4	C5	110.281	C3	C4	N7	109.442
C3	C4	H14	107.615	C4	C3	H12	108.968
C4	C3	H13	108.448	C4	C5	C6	112.276
C4	C5	H15	108.257	C4	C5	H16	109.597
C4	N7	H19	109.925	C4	N7	H20	109.337
C5	C4	N7	114.732	C5	C4	H14	107.893
C5	C6	H17	110.288	C5	C6	H18	109.164
C6	C1	H8	110.319	C6	C1	H9	109.186
C6	C5	H15	109.493	C6	C5	H16	110.483
N7	C4	H14	106.572	H8	C1	H9	106.463
H10	C2	H11	106.325	H12	C3	H13	106.600
H15	C5	H16	106.547	H17	C6	H18	106.350
H19	N7	H20	106.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.242
2	C	-0.245
3	C	-0.209
4	C	-0.101
5	C	-0.217
6	C	-0.244
7	N	-0.449
8	H	0.125
9	H	0.120
10	H	0.121
11	H	0.126
12	H	0.135
13	H	0.109
14	H	0.130
15	H	0.107
16	H	0.114
17	H	0.125
18	H	0.120
19	H	0.190
20	H	0.186

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

	x	y	z	Total
	0.493	1.065	0.444	1.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.541	-3.862	-1.535
y	-3.862	-46.242	-0.662
z	-1.535	-0.662	-44.318

Traceless
	x	y	z
x	-2.262	-3.862	-1.535
y	-3.862	-0.313	-0.662
z	-1.535	-0.662	2.574

Polar
3z²-r²	5.148
x²-y²	-1.299
xy	-3.862
xz	-1.535
yz	-0.662

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

	x	y	z
x	11.995	-0.163	-0.115
y	-0.163	11.030	-0.082
z	-0.115	-0.082	9.884

<r²> (average value of r²) Å²

<r²>	232.442
(<r²>)^1/2	15.246

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)