CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-291.359549
Energy at 298.15K	-291.375910
HF Energy	-291.359549
Nuclear repulsion energy	330.028207

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/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3549	3438	0.15
2	A	3472	3364	1.43
3	A	3064	2969	42.11
4	A	3052	2957	77.77
5	A	3048	2953	51.61
6	A	3047	2952	54.70
7	A	3036	2941	63.23
8	A	3008	2914	68.62
9	A	3002	2909	8.17
10	A	2999	2905	40.08
11	A	2996	2902	10.05
12	A	2985	2892	12.94
13	A	2980	2887	3.25
14	A	1654	1602	28.54
15	A	1509	1462	1.90
16	A	1496	1449	10.97
17	A	1491	1445	4.58
18	A	1490	1443	1.20
19	A	1483	1437	0.77
20	A	1420	1376	4.52
21	A	1382	1339	1.85
22	A	1378	1335	3.36
23	A	1377	1334	0.02
24	A	1368	1325	0.89
25	A	1367	1324	0.87
26	A	1340	1298	0.40
27	A	1303	1262	1.07
28	A	1288	1248	2.34
29	A	1281	1241	1.10
30	A	1227	1189	3.01
31	A	1198	1160	1.21
32	A	1123	1088	10.76
33	A	1110	1075	4.38
34	A	1091	1057	0.02
35	A	1074	1041	0.53
36	A	1043	1011	6.93
37	A	1035	1002	0.83
38	A	984	954	1.89
39	A	931	902	5.87
40	A	905	877	39.31
41	A	884	856	5.26
42	A	851	824	47.42
43	A	844	818	74.28
44	A	792	767	0.42
45	A	781	756	5.50
46	A	553	535	1.16
47	A	460	446	0.91
48	A	452	437	1.85
49	A	408	395	0.20
50	A	342	332	10.28
51	A	331	320	0.85
52	A	245	237	16.83
53	A	217	211	18.33
54	A	159	154	0.28

Unscaled Zero Point Vibrational Energy (zpe) 40950.8 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 39673.2 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/cc-pVQZ

A	B	C
0.14219	0.07333	0.05323

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.883	0.013	0.285
C2	1.182	-1.254	-0.213
C3	-0.304	-1.266	0.158
C4	-1.033	-0.012	-0.328
C5	-0.320	1.253	0.178
C6	1.165	1.274	-0.201
N7	-2.451	-0.098	0.032
H8	2.925	0.021	-0.042
H9	1.902	0.008	1.379
H10	1.280	-1.313	-1.302
H11	1.673	-2.142	0.188
H12	-0.800	-2.148	-0.251
H13	-0.405	-1.327	1.248
H14	-0.993	-0.005	-1.423
H15	-0.419	1.292	1.269
H16	-0.826	2.139	-0.213
H17	1.644	2.166	0.206
H18	1.257	1.344	-1.290
H19	-2.957	0.712	-0.305
H20	-2.557	-0.107	1.041

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		1.5312	2.5374	2.9800	2.5305	1.5310	4.3432	1.0917	1.0946	2.1541	2.1670	3.4861	2.8216	3.3450	2.8114	3.4798	2.1683	2.1548	4.9256	4.5061
C2	1.5312		1.5319	2.5419	2.9480	2.5279	3.8202	2.1664	2.1559	1.0945	1.0915	2.1741	2.1586	2.7841	3.3523	3.9424	3.4766	2.8127	4.5825	4.1070
C3	2.5374	1.5319		1.5301	2.5190	2.9564	2.4472	3.4822	2.8255	2.1547	2.1629	1.0904	1.0965	2.1362	2.7911	3.4650	3.9474	3.3684	3.3411	2.6829
C4	2.9800	2.5419	1.5301		1.5370	2.5491	1.4657	3.9682	3.3952	2.8271	3.4825	2.1502	2.1468	1.0956	2.1506	2.1636	3.4921	2.8295	2.0554	2.0507
C5	2.5305	2.9480	2.5190	1.5370		1.5325	2.5271	3.4776	2.8155	3.3666	3.9364	3.4606	2.7942	2.1441	1.0959	1.0930	2.1665	2.1566	2.7343	2.7565
C6	1.5310	2.5279	2.9564	2.5491	1.5325		3.8743	2.1664	2.1550	2.8141	3.4755	3.9458	3.3664	2.7897	2.1609	2.1704	1.0917	1.0946	4.1605	4.1597
N7	4.3432	3.8202	2.4472	1.4657	2.5271	3.8743		5.3778	4.5577	4.1445	4.6056	2.6474	2.6786	2.0620	2.7550	2.7758	4.6827	4.1924	1.0129	1.0138
H8	1.0917	2.1664	3.4822	3.9682	3.4776	2.1664	5.3778		1.7516	2.4644	2.5098	4.3151	3.8175	4.1539	3.8097	4.3108	2.5106	2.4671	5.9276	5.5896
H9	1.0946	2.1559	2.8255	3.3952	2.8155	2.1550	4.5577	1.7516		3.0532	2.4686	3.8214	2.6690	4.0287	2.6541	3.8099	2.4700	3.0534	5.1900	4.4734
H10	2.1541	1.0945	2.1547	2.8271	3.3666	2.8141	4.1445	2.4644	3.0532		1.7498	2.4750	3.0564	2.6253	4.0349	4.1881	3.8097	2.6571	4.8004	4.6546
H11	2.1670	1.0915	2.1629	3.4825	3.9364	3.4755	4.6056	2.5098	2.4686	1.7498		2.5115	2.4710	3.7775	4.1632	4.9732	4.3083	3.8088	5.4611	4.7710
H12	3.4861	2.1741	1.0904	2.1502	3.4606	3.9458	2.6474	4.3151	3.8214	2.4750	2.5115		1.7534	2.4499	3.7792	4.2870	4.9791	4.1832	3.5825	2.9866
H13	2.8216	2.1586	1.0965	2.1468	2.7942	3.3664	2.6786	3.8175	2.6690	3.0564	2.4710	1.7534		3.0375	2.6190	3.7851	4.1824	4.0421	3.6169	2.4826
H14	3.3450	2.7841	2.1362	1.0956	2.1441	2.7897	2.0620	4.1539	4.0287	2.6253	3.7775	2.4499	3.0375		3.0423	2.4676	3.7842	2.6266	2.3705	2.9198
H15	2.8114	3.3523	2.7911	2.1506	1.0959	2.1609	2.7550	3.8097	2.6541	4.0349	4.1632	3.7792	2.6190	3.0423		1.7548	2.4803	3.0592	3.0418	2.5655
H16	3.4798	3.9424	3.4650	2.1636	1.0930	2.1704	2.7758	4.3108	3.8099	4.1881	4.9732	4.2870	3.7851	2.4676	1.7548		2.5054	2.4763	2.5658	3.1007
H17	2.1683	3.4766	3.9474	3.4921	2.1665	1.0917	4.6827	2.5106	2.4700	3.8097	4.3083	4.9791	4.1824	3.7842	2.4803	2.5054		1.7502	4.8519	4.8496
H18	2.1548	2.8127	3.3684	2.8295	2.1566	1.0946	4.1924	2.4671	3.0534	2.6571	3.8088	4.1832	4.0421	2.6266	3.0592	2.4763	1.7502		4.3729	4.6995
H19	4.9256	4.5825	3.3411	2.0554	2.7343	4.1605	1.0129	5.9276	5.1900	4.8004	5.4611	3.5825	3.6169	2.3705	3.0418	2.5658	4.8519	4.3729		1.6254
H20	4.5061	4.1070	2.6829	2.0507	2.7565	4.1597	1.0138	5.5896	4.4734	4.6546	4.7710	2.9866	2.4826	2.9198	2.5655	3.1007	4.8496	4.6995	1.6254

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.865	C1	C2	H10	109.120
C1	C2	H11	110.305	C1	C6	C5	111.381
C1	C6	H17	110.410	C1	C6	H18	109.177
C2	C1	C6	111.287	C2	C1	H8	110.243
C2	C1	H9	109.247	C2	C3	C4	112.227
C2	C3	H12	110.882	C2	C3	H13	109.306
C3	C2	H10	109.116	C3	C2	H11	109.930
C3	C4	C5	110.430	C3	C4	N7	109.532
C3	C4	H14	107.745	C4	C3	H12	109.124
C4	C3	H13	108.514	C4	C5	C6	112.290
C4	C5	H15	108.372	C4	C5	H16	109.546
C4	N7	H19	110.721	C4	N7	H20	110.260
C5	C4	N7	114.603	C5	C4	H14	107.894
C5	C6	H17	110.159	C5	C6	H18	109.213
C6	C1	H8	110.263	C6	C1	H9	109.196
C6	C5	H15	109.476	C6	C5	H16	110.391
N7	C4	H14	106.333	H8	C1	H9	106.476
H10	C2	H11	106.340	H12	C3	H13	106.604
H15	C5	H16	106.582	H17	C6	H18	106.361
H19	N7	H20	106.642

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.152
2	C	-0.143
3	C	-0.150
4	C	0.082
5	C	-0.139
6	C	-0.157
7	N	-0.398
8	H	0.092
9	H	0.058
10	H	0.058
11	H	0.093
12	H	0.103
13	H	0.042
14	H	0.092
15	H	0.043
16	H	0.075
17	H	0.092
18	H	0.057
19	H	0.130
20	H	0.125

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

	x	y	z	Total
	0.596	0.995	0.413	1.231
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.592	-3.685	-1.453
y	-3.685	-46.938	-0.729
z	-1.453	-0.729	-44.894

Traceless
	x	y	z
x	-2.676	-3.685	-1.453
y	-3.685	-0.195	-0.729
z	-1.453	-0.729	2.871

Polar
3z²-r²	5.741
x²-y²	-1.654
xy	-3.685
xz	-1.453
yz	-0.729

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

	x	y	z
x	13.039	-0.087	-0.115
y	-0.087	11.959	-0.012
z	-0.115	-0.012	10.489

<r²> (average value of r²) Å²

<r²>	233.516
(<r²>)^1/2	15.281

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3LYP/cc-pVQZ

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/cc-pVQZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)