CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-51.550822
Energy at 298.15K	-51.566886
HF Energy	-51.550822
Nuclear repulsion energy	182.093314

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3514	0.24
2	A	3502	3392	2.79
3	A	3096	2999	166.75
4	A	3082	2985	130.17
5	A	3070	2973	24.41
6	A	3065	2968	88.76
7	A	3059	2962	119.13
8	A	3027	2931	53.86
9	A	3018	2923	26.09
10	A	3014	2919	42.89
11	A	3011	2916	38.20
12	A	3004	2909	50.65
13	A	3000	2905	27.98
14	A	1672	1619	35.58
15	A	1515	1468	2.57
16	A	1505	1458	17.85
17	A	1500	1453	5.68
18	A	1499	1451	2.02
19	A	1493	1445	1.26
20	A	1409	1365	7.39
21	A	1378	1335	0.93
22	A	1373	1330	0.03
23	A	1370	1327	2.52
24	A	1365	1322	1.64
25	A	1359	1316	0.45
26	A	1335	1293	0.98
27	A	1288	1248	1.31
28	A	1275	1235	1.52
29	A	1272	1232	2.41
30	A	1219	1180	2.28
31	A	1188	1151	1.86
32	A	1121	1086	18.37
33	A	1113	1077	2.18
34	A	1097	1063	3.91
35	A	1070	1036	0.79
36	A	1049	1015	1.50
37	A	1035	1003	5.15
38	A	979	948	2.69
39	A	914	885	1.72
40	A	881	853	17.65
41	A	863	836	1.71
42	A	842	816	4.28
43	A	788	763	1.48
44	A	775	750	3.31
45	A	617	597	261.82
46	A	539	522	3.23
47	A	448	434	2.00
48	A	439	425	6.62
49	A	397	384	0.22
50	A	329	319	16.02
51	A	319	309	3.38
52	A	232	225	19.93
53	A	203	197	36.30
54	A	151	146	0.31

Unscaled Zero Point Vibrational Energy (zpe) 40896.5 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 39604.2 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/CEP-31G

A	B	C
0.13777	0.07092	0.05157

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.914	0.004	0.295
C2	1.195	-1.278	-0.223
C3	-0.316	-1.284	0.162
C4	-1.046	-0.004	-0.338
C5	-0.315	1.277	0.189
C6	1.193	1.290	-0.209
N7	-2.486	-0.077	0.041
H8	2.971	0.006	-0.030
H9	1.918	-0.002	1.403
H10	1.290	-1.328	-1.326
H11	1.688	-2.181	0.180
H12	-0.825	-2.169	-0.255
H13	-0.414	-1.341	1.266
H14	-1.009	0.006	-1.444
H15	-0.406	1.305	1.294
H16	-0.823	2.180	-0.202
H17	1.687	2.192	0.200
H18	1.281	1.350	-1.312
H19	-3.067	0.662	-0.361
H20	-2.642	-0.173	1.049

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		1.5585	2.5782	3.0266	2.5689	1.5581	4.4075	1.1058	1.1081	2.1886	2.2001	3.5393	2.8581	3.4012	2.8416	3.5316	2.2017	2.1891	5.0667	4.6212
C2	1.5585		1.5589	2.5800	2.9960	2.5683	3.8801	2.2001	2.1901	1.1079	1.1057	2.2078	2.1929	2.8275	3.3967	4.0035	3.5299	2.8454	4.6843	4.1904
C3	2.5782	1.5589		1.5556	2.5605	3.0065	2.4853	3.5359	2.8589	2.1895	2.1958	1.1034	1.1100	2.1731	2.8268	3.5192	4.0112	3.4140	3.4096	2.7260
C4	3.0266	2.5800	1.5556		1.5657	2.5894	1.4905	4.0284	3.4371	2.8608	3.5332	2.1784	2.1814	1.1074	2.1873	2.1993	3.5463	2.8628	2.1279	2.1208
C5	2.5689	2.9960	2.5605	1.5657		1.5596	2.5626	3.5298	2.8452	3.4136	3.9965	3.5119	2.8323	2.1827	1.1094	1.1072	2.2008	2.1917	2.8730	2.8733
C6	1.5581	2.5683	3.0065	2.5894	1.5596		3.9326	2.2003	2.1890	2.8482	3.5284	4.0055	3.4173	2.8332	2.1945	2.2037	1.1059	1.1082	4.3089	4.2929
N7	4.4075	3.8801	2.4853	1.4905	2.5626	3.9326		5.4574	4.6098	4.2054	4.6759	2.6874	2.7181	2.0963	2.7934	2.8139	4.7520	4.2491	1.0229	1.0238
H8	1.1058	2.2001	3.5359	4.0284	3.5298	2.2003	5.4574		1.7785	2.5067	2.5447	4.3807	3.8664	4.2235	3.8531	4.3759	2.5455	2.5104	6.0822	5.7183
H9	1.1081	2.1901	2.8589	3.4371	2.8452	2.1890	4.6098	1.7785		3.0984	2.5098	3.8692	2.6921	4.0834	2.6688	3.8532	2.5125	3.0985	5.3293	4.5768
H10	2.1886	1.1079	2.1895	2.8608	3.4136	2.8482	4.2054	2.5067	3.0984		1.7768	2.5154	3.1017	2.6600	4.0832	4.2463	3.8565	2.6774	4.8856	4.7362
H11	2.2001	1.1057	2.1958	3.5332	3.9965	3.5284	4.6759	2.5447	2.5098	1.7768		2.5502	2.5104	3.8335	4.2169	5.0470	4.3734	3.8550	5.5664	4.8514
H12	3.5393	2.2078	1.1034	2.1784	3.5119	4.0055	2.6874	4.3807	3.8692	2.5154	2.5502		1.7803	2.4858	3.8271	4.3496	5.0532	4.2351	3.6129	2.9981
H13	2.8581	2.1929	1.1100	2.1814	2.8323	3.4173	2.7181	3.8664	2.6921	3.1017	2.5104	1.7803		3.0843	2.6459	3.8361	4.2457	4.0932	3.7009	2.5252
H14	3.4012	2.8275	2.1731	1.1074	2.1827	2.8332	2.0963	4.2235	4.0834	2.6600	3.8335	2.4858	3.0843		3.0903	2.5113	3.8404	2.6587	2.4164	2.9856
H15	2.8416	3.3967	2.8268	2.1873	1.1094	2.1945	2.7934	3.8531	2.6688	4.0832	4.2169	3.8271	2.6459	3.0903		1.7819	2.5227	3.1046	3.1987	2.6911
H16	3.5316	4.0035	3.5192	2.1993	1.1072	2.2037	2.8139	4.3759	3.8532	4.2463	5.0470	4.3496	3.8361	2.5113	1.7819		2.5417	2.5198	2.7139	3.2258
H17	2.2017	3.5299	4.0112	3.5463	2.2008	1.1059	4.7520	2.5455	2.5125	3.8565	4.3734	5.0532	4.2457	3.8404	2.5227	2.5417		1.7771	5.0252	5.0048
H18	2.1891	2.8454	3.4140	2.8628	2.1917	1.1082	4.2491	2.5104	3.0985	2.6774	3.8550	4.2351	4.0932	2.6587	3.1046	2.5198	1.7771		4.5036	4.8249
H19	5.0667	4.6843	3.4096	2.1279	2.8730	4.3089	1.0229	6.0822	5.3293	4.8856	5.5664	3.6129	3.7009	2.4164	3.1987	2.7139	5.0252	4.5036		1.6924
H20	4.6212	4.1904	2.7260	2.1208	2.8733	4.2929	1.0238	5.7183	4.5768	4.7362	4.8514	2.9981	2.5252	2.9856	2.6911	3.2258	5.0048	4.8249	1.6924

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.591	C1	C2	H10	109.164
C1	C2	H11	110.178	C1	C6	C5	110.972
C1	C6	H17	110.321	C1	C6	H18	109.210
C2	C1	C6	110.990	C2	C1	H8	110.172
C2	C1	H9	109.263	C2	C3	C4	111.864
C2	C3	H12	110.885	C2	C3	H13	109.348
C3	C2	H10	109.199	C3	C2	H11	109.817
C3	C4	C5	110.237	C3	C4	N7	109.329
C3	C4	H14	108.198	C4	C3	H12	108.826
C4	C3	H13	108.687	C4	C5	C6	111.893
C4	C5	H15	108.498	C4	C5	H16	109.538
C4	N7	H19	114.411	C4	N7	H20	113.726
C5	C4	N7	113.939	C5	C4	H14	108.263
C5	C6	H17	110.155	C5	C6	H18	109.315
C6	C1	H8	110.218	C6	C1	H9	109.208
C6	C5	H15	109.461	C6	C5	H16	110.302
N7	C4	H14	106.664	H8	C1	H9	106.891
H10	C2	H11	106.764	H12	C3	H13	107.091
H15	C5	H16	107.011	H17	C6	H18	106.766
H19	N7	H20	111.564

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.274
2	C	-0.235
3	C	-0.266
4	C	-0.137
5	C	-0.255
6	C	-0.250
7	N	-0.458
8	H	0.152
9	H	0.107
10	H	0.108
11	H	0.146
12	H	0.167
13	H	0.093
14	H	0.140
15	H	0.106
16	H	0.137
17	H	0.147
18	H	0.108
19	H	0.236
20	H	0.228

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

	x	y	z	Total
	0.495	1.147	0.526	1.355
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.039	-4.260	-1.866
y	-4.260	-46.233	-0.948
z	-1.866	-0.948	-43.349

Traceless
	x	y	z
x	-2.248	-4.260	-1.866
y	-4.260	-1.039	-0.948
z	-1.866	-0.948	3.288

Polar
3z²-r²	6.575
x²-y²	-0.806
xy	-4.260
xz	-1.866
yz	-0.948

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

	x	y	z
x	11.328	-0.130	-0.092
y	-0.130	10.013	-0.179
z	-0.092	-0.179	8.826

<r²> (average value of r²) Å²

<r²>	197.720
(<r²>)^1/2	14.061

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3LYP/CEP-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H13N (cyclohexanamine)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)