CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-290.924685
Energy at 298.15K	-290.940836
HF Energy	-290.924685
Nuclear repulsion energy	329.144298

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3455	3431	0.64
2	A	3374	3351	3.60
3	A	3004	2984	39.75
4	A	2996	2975	62.58
5	A	2992	2971	47.92
6	A	2990	2969	48.10
7	A	2977	2956	59.47
8	A	2947	2927	57.32
9	A	2943	2923	9.18
10	A	2937	2917	28.54
11	A	2933	2913	36.88
12	A	2923	2903	14.89
13	A	2913	2893	1.69
14	A	1599	1588	24.67
15	A	1451	1441	2.19
16	A	1438	1428	12.81
17	A	1433	1423	4.84
18	A	1432	1422	1.64
19	A	1424	1414	0.97
20	A	1368	1358	3.83
21	A	1329	1320	1.94
22	A	1325	1316	2.79
23	A	1324	1315	0.04
24	A	1315	1306	1.82
25	A	1314	1305	0.98
26	A	1285	1276	0.53
27	A	1259	1250	0.98
28	A	1244	1235	2.44
29	A	1237	1228	1.50
30	A	1185	1177	3.57
31	A	1158	1150	1.42
32	A	1095	1087	6.71
33	A	1081	1073	3.58
34	A	1065	1057	1.47
35	A	1038	1031	0.14
36	A	1017	1010	5.20
37	A	1011	1004	0.51
38	A	958	951	2.30
39	A	908	901	23.26
40	A	879	873	39.44
41	A	861	855	23.08
42	A	838	832	81.27
43	A	832	827	5.34
44	A	766	760	1.82
45	A	763	757	1.93
46	A	533	529	1.37
47	A	444	440	0.81
48	A	436	433	1.93
49	A	393	390	0.15
50	A	330	328	10.29
51	A	320	318	1.05
52	A	240	239	16.24
53	A	211	210	16.88
54	A	155	154	0.25

Unscaled Zero Point Vibrational Energy (zpe) 39836.7 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 39561.8 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 PBEPBE/cc-pVTZ

A	B	C
0.14163	0.07304	0.05307

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.885	0.011	0.285
C2	1.181	-1.256	-0.215
C3	-0.306	-1.266	0.161
C4	-1.035	-0.011	-0.329
C5	-0.318	1.253	0.180
C6	1.168	1.275	-0.203
N7	-2.459	-0.102	0.028
H8	2.937	0.018	-0.041
H9	1.900	0.006	1.389
H10	1.276	-1.311	-1.314
H11	1.677	-2.153	0.184
H12	-0.811	-2.156	-0.243
H13	-0.404	-1.319	1.261
H14	-0.989	-0.005	-1.434
H15	-0.417	1.287	1.280
H16	-0.830	2.149	-0.209
H17	1.654	2.175	0.203
H18	1.258	1.341	-1.301
H19	-2.946	0.738	-0.294
H20	-2.546	-0.096	1.048

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		1.5330	2.5388	2.9836	2.5319	1.5327	4.3528	1.1008	1.1040	2.1624	2.1765	3.4987	2.8216	3.3491	2.8138	3.4915	2.1780	2.1629	4.9200	4.4978
C2	1.5330		1.5336	2.5439	2.9496	2.5302	3.8259	2.1758	2.1640	1.1039	1.1007	2.1860	2.1670	2.7853	3.3546	3.9546	3.4882	2.8155	4.5843	4.1030
C3	2.5388	1.5336		1.5319	2.5196	2.9593	2.4512	3.4930	2.8272	2.1627	2.1727	1.0998	1.1061	2.1444	2.7895	3.4751	3.9602	3.3732	3.3461	2.6791
C4	2.9836	2.5439	1.5319		1.5393	2.5529	1.4709	3.9816	3.4006	2.8283	3.4940	2.1584	2.1535	1.1058	2.1571	2.1729	3.5054	2.8334	2.0534	2.0468
C5	2.5319	2.9496	2.5196	1.5393		1.5346	2.5378	3.4885	2.8180	3.3689	3.9484	3.4704	2.7921	2.1535	1.1055	1.1024	2.1772	2.1645	2.7194	2.7456
C6	1.5327	2.5302	2.9593	2.5529	1.5346		3.8856	2.1758	2.1631	2.8165	3.4870	3.9602	3.3675	2.7939	2.1704	2.1812	1.1008	1.1040	4.1498	4.1517
N7	4.3528	3.8259	2.4512	1.4709	2.5378	3.8856		5.3969	4.5677	4.1484	4.6195	2.6470	2.6879	2.0747	2.7684	2.7883	4.7041	4.2026	1.0232	1.0243
H8	1.1008	2.1758	3.4930	3.9816	3.4885	2.1758	5.3969		1.7660	2.4789	2.5199	4.3369	3.8264	4.1656	3.8212	4.3313	2.5214	2.4810	5.9321	5.5911
H9	1.1040	2.1640	2.8272	3.4006	2.8180	2.1631	4.5677	1.7660		3.0709	2.4830	3.8322	2.6611	4.0394	2.6498	3.8213	2.4844	3.0709	5.1824	4.4606
H10	2.1624	1.1039	2.1627	2.8283	3.3689	2.8165	4.1484	2.4789	3.0709		1.7642	2.4929	3.0743	2.6173	4.0427	4.1991	3.8207	2.6524	4.8027	4.6546
H11	2.1765	1.1007	2.1727	3.4940	3.9484	3.4870	4.6195	2.5199	2.4830	1.7642		2.5246	2.4877	3.7869	4.1740	4.9955	4.3284	3.8197	5.4742	4.7771
H12	3.4987	2.1860	1.0998	2.1584	3.4704	3.9602	2.6470	4.3369	3.8322	2.4929	2.5246		1.7684	2.4646	3.7846	4.3052	5.0029	4.1985	3.5968	2.9870
H13	2.8216	2.1670	1.1061	2.1535	2.7921	3.3675	2.6879	3.8264	2.6611	3.0743	2.4877	1.7684		3.0546	2.6058	3.7911	4.1909	4.0501	3.6214	2.4762
H14	3.3491	2.7853	2.1444	1.1058	2.1535	2.7939	2.0747	4.1656	4.0394	2.6173	3.7869	2.4646	3.0546		3.0597	2.4836	3.7973	2.6232	2.3836	2.9314
H15	2.8138	3.3546	2.7895	2.1571	1.1055	2.1704	2.7684	3.8212	2.6498	4.0427	4.1740	3.7846	2.6058	3.0597		1.7698	2.4978	3.0776	3.0291	2.5491
H16	3.4915	3.9546	3.4751	2.1729	1.1024	2.1812	2.7883	4.3313	3.8213	4.1991	4.9955	4.3052	3.7911	2.4836	1.7698		2.5183	2.4916	2.5446	3.0927
H17	2.1780	3.4882	3.9602	3.5054	2.1772	1.1008	4.7041	2.5214	2.4844	3.8207	4.3284	5.0029	4.1909	3.7973	2.4978	2.5183		1.7646	4.8449	4.8490
H18	2.1629	2.8155	3.3732	2.8334	2.1645	1.1040	4.2026	2.4810	3.0709	2.6524	3.8197	4.1985	4.0501	2.6232	3.0776	2.4916	1.7646		4.3651	4.6965
H19	4.9200	4.5843	3.3461	2.0534	2.7194	4.1498	1.0232	5.9321	5.1824	4.8027	5.4742	3.5968	3.6214	2.3836	3.0291	2.5446	4.8449	4.3651		1.6302
H20	4.4978	4.1030	2.6791	2.0468	2.7456	4.1517	1.0243	5.5911	4.4606	4.6546	4.7771	2.9870	2.4762	2.9314	2.5491	3.0927	4.8490	4.6965	1.6302

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.765	C1	C2	H10	109.093
C1	C2	H11	110.388	C1	C6	C5	111.264
C1	C6	H17	110.511	C1	C6	H18	109.144
C2	C1	C6	111.238	C2	C1	H8	110.318
C2	C1	H9	109.211	C2	C3	C4	112.168
C2	C3	H12	111.155	C2	C3	H13	109.289
C3	C2	H10	109.078	C3	C2	H11	110.047
C3	C4	C5	110.251	C3	C4	N7	109.412
C3	C4	H14	107.679	C4	C3	H12	109.097
C4	C3	H13	108.361	C4	C5	C6	112.303
C4	C5	H15	108.170	C4	C5	H16	109.567
C4	N7	H19	109.523	C4	N7	H20	108.907
C5	C4	N7	114.913	C5	C4	H14	107.881
C5	C6	H17	110.314	C5	C6	H18	109.142
C6	C1	H8	110.338	C6	C1	H9	109.165
C6	C5	H15	109.513	C6	C5	H16	110.537
N7	C4	H14	106.392	H8	C1	H9	106.441
H10	C2	H11	106.307	H12	C3	H13	106.578
H15	C5	H16	106.558	H17	C6	H18	106.326
H19	N7	H20	105.535

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	-0.156
3	C	-0.128
4	C	0.013
5	C	-0.141
6	C	-0.158
7	N	-0.286
8	H	0.077
9	H	0.068
10	H	0.070
11	H	0.079
12	H	0.081
13	H	0.058
14	H	0.069
15	H	0.058
16	H	0.067
17	H	0.078
18	H	0.069
19	H	0.112
20	H	0.111

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

	x	y	z	Total
	0.523	0.969	0.420	1.179
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.239	-3.602	-1.473
y	-3.602	-46.784	-0.673
z	-1.473	-0.673	-44.927

Traceless
	x	y	z
x	-2.384	-3.602	-1.473
y	-3.602	-0.201	-0.673
z	-1.473	-0.673	2.584

Polar
3z²-r²	5.169
x²-y²	-1.455
xy	-3.602
xz	-1.473
yz	-0.673

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

	x	y	z
x	13.228	-0.148	-0.132
y	-0.148	12.094	-0.043
z	-0.132	-0.043	10.628

<r²> (average value of r²) Å²

<r²>	234.172
(<r²>)^1/2	15.303

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)