CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-291.123981
Energy at 298.15K	-291.140363
HF Energy	-291.123981
Nuclear repulsion energy	329.903331

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3557	3403	0.89
2	A	3467	3317	2.86
3	A	3104	2970	42.29
4	A	3093	2959	72.38
5	A	3087	2953	42.34
6	A	3085	2952	54.49
7	A	3070	2937	64.08
8	A	3039	2907	59.42
9	A	3035	2903	13.14
10	A	3032	2901	20.18
11	A	3029	2897	38.52
12	A	3015	2885	18.40
13	A	3014	2884	6.23
14	A	1695	1622	28.17
15	A	1530	1464	1.86
16	A	1515	1449	12.93
17	A	1511	1445	4.04
18	A	1508	1443	0.83
19	A	1501	1436	0.12
20	A	1440	1377	4.49
21	A	1401	1340	2.87
22	A	1397	1337	0.98
23	A	1392	1332	3.58
24	A	1383	1323	0.71
25	A	1376	1316	3.15
26	A	1343	1285	1.09
27	A	1314	1257	1.39
28	A	1298	1242	3.39
29	A	1294	1238	1.59
30	A	1237	1184	5.58
31	A	1211	1158	1.95
32	A	1147	1097	7.84
33	A	1131	1082	7.09
34	A	1104	1056	0.68
35	A	1082	1035	0.31
36	A	1059	1013	7.38
37	A	1049	1003	0.63
38	A	995	952	1.72
39	A	947	906	46.20
40	A	920	881	69.02
41	A	898	859	27.87
42	A	882	843	48.95
43	A	862	825	2.74
44	A	797	762	0.09
45	A	794	759	2.68
46	A	551	528	1.43
47	A	459	439	1.29
48	A	449	430	2.10
49	A	405	387	0.12
50	A	344	329	15.72
51	A	332	317	1.58
52	A	267	255	36.29
53	A	228	218	7.31
54	A	159	152	0.32

Unscaled Zero Point Vibrational Energy (zpe) 41415.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 39622.1 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 B3PW91/6-31G*

A	B	C
0.14206	0.07343	0.05333

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.881	0.012	0.285
C2	1.180	-1.253	-0.216
C3	-0.304	-1.265	0.162
C4	-1.033	-0.012	-0.327
C5	-0.320	1.252	0.179
C6	1.163	1.273	-0.203
N7	-2.450	-0.103	0.030
H8	2.929	0.021	-0.038
H9	1.894	0.007	1.386
H10	1.273	-1.306	-1.311
H11	1.677	-2.147	0.180
H12	-0.807	-2.152	-0.240
H13	-0.398	-1.320	1.259
H14	-0.989	-0.008	-1.428
H15	-0.416	1.288	1.277
H16	-0.829	2.145	-0.209
H17	1.647	2.172	0.200
H18	1.253	1.338	-1.298
H19	-2.939	0.725	-0.308
H20	-2.538	-0.080	1.045

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		1.5310	2.5339	2.9779	2.5278	1.5306	4.3397	1.0976	1.1004	2.1582	2.1719	3.4910	2.8138	3.3425	2.8076	3.4837	2.1734	2.1585	4.9080	4.4843
C2	1.5310		1.5313	2.5393	2.9457	2.5259	3.8153	2.1716	2.1597	1.1003	1.0975	2.1812	2.1613	2.7785	3.3511	3.9474	3.4812	2.8085	4.5697	4.0972
C3	2.5339	1.5313		1.5302	2.5170	2.9548	2.4441	3.4857	2.8191	2.1587	2.1683	1.0962	1.1023	2.1396	2.7883	3.4708	3.9525	3.3667	3.3354	2.6787
C4	2.9779	2.5393	1.5302		1.5373	2.5482	1.4636	3.9735	3.3917	2.8215	3.4871	2.1537	2.1520	1.1014	2.1554	2.1707	3.4979	2.8273	2.0433	2.0376
C5	2.5278	2.9457	2.5170	1.5373		1.5321	2.5285	3.4815	2.8115	3.3618	3.9420	3.4641	2.7904	2.1491	1.1020	1.0994	2.1721	2.1598	2.7154	2.7278
C6	1.5306	2.5259	2.9548	2.5482	1.5321		3.8734	2.1712	2.1590	2.8094	3.4799	3.9520	3.3620	2.7884	2.1642	2.1750	1.0976	1.1004	4.1401	4.1338
N7	4.3397	3.8153	2.4441	1.4636	2.5285	3.8734		5.3812	4.5519	4.1358	4.6078	2.6403	2.6840	2.0655	2.7621	2.7818	4.6894	4.1893	1.0190	1.0198
H8	1.0976	2.1716	3.4857	3.9735	3.4815	2.1712	5.3812		1.7609	2.4751	2.5137	4.3274	3.8152	4.1578	3.8110	4.3207	2.5151	2.4763	5.9166	5.5745
H9	1.1004	2.1597	2.8191	3.3917	2.8115	2.1590	4.5519	1.7609		3.0635	2.4786	3.8213	2.6517	4.0285	2.6430	3.8115	2.4798	3.0635	5.1710	4.4456
H10	2.1582	1.1003	2.1587	2.8215	3.3618	2.8094	4.1358	2.4751	3.0635		1.7593	2.4882	3.0660	2.6105	4.0348	4.1889	3.8107	2.6444	4.7824	4.6453
H11	2.1719	1.0975	2.1683	3.4871	3.9420	3.4799	4.6078	2.5137	2.4786	1.7593		2.5192	2.4806	3.7773	4.1693	4.9857	4.3191	3.8095	5.4582	4.7734
H12	3.4910	2.1812	1.0962	2.1537	3.4641	3.9520	2.6403	4.3274	3.8213	2.4882	2.5192		1.7626	2.4579	3.7803	4.2979	4.9916	4.1890	3.5815	2.9903
H13	2.8138	2.1613	1.1023	2.1520	2.7904	3.3620	2.6840	3.8152	2.6517	3.0660	2.4806	1.7626		3.0480	2.6085	3.7883	4.1831	4.0414	3.6186	2.4825
H14	3.3425	2.7785	2.1396	1.1014	2.1491	2.7884	2.0655	4.1578	4.0285	2.6105	3.7773	2.4579	3.0480		3.0536	2.4800	3.7890	2.6186	2.3649	2.9188
H15	2.8076	3.3511	2.7883	2.1554	1.1020	2.1642	2.7621	3.8110	2.6430	4.0348	4.1693	3.7803	2.6085	3.0536		1.7642	2.4888	3.0685	3.0325	2.5355
H16	3.4837	3.9474	3.4708	2.1707	1.0994	2.1750	2.7818	4.3207	3.8115	4.1889	4.9857	4.2979	3.7883	2.4800	1.7642		2.5102	2.4846	2.5454	3.0731
H17	2.1734	3.4812	3.9525	3.4979	2.1721	1.0976	4.6894	2.5151	2.4798	3.8107	4.3191	4.9916	4.1831	3.7890	2.4888	2.5102		1.7597	4.8359	4.8268
H18	2.1585	2.8085	3.3667	2.8273	2.1598	1.1004	4.1893	2.4763	3.0635	2.6444	3.8095	4.1890	4.0414	2.6186	3.0685	2.4846	1.7597		4.3506	4.6767
H19	4.9080	4.5697	3.3354	2.0433	2.7154	4.1401	1.0190	5.9166	5.1710	4.7824	5.4582	3.5815	3.6186	2.3649	3.0325	2.5454	4.8359	4.3506		1.6248
H20	4.4843	4.0972	2.6787	2.0376	2.7278	4.1338	1.0198	5.5745	4.4456	4.6453	4.7734	2.9903	2.4825	2.9188	2.5355	3.0731	4.8268	4.6767	1.6248

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.681	C1	C2	H10	109.122
C1	C2	H11	110.355	C1	C6	C5	111.247
C1	C6	H17	110.488	C1	C6	H18	109.158
C2	C1	C6	111.185	C2	C1	H8	110.318
C2	C1	H9	109.230	C2	C3	C4	112.082
C2	C3	H12	111.148	C2	C3	H13	109.220
C3	C2	H10	109.132	C3	C2	H11	110.045
C3	C4	C5	110.280	C3	C4	N7	109.431
C3	C4	H14	107.673	C4	C3	H12	109.049
C4	C3	H13	108.571	C4	C5	C6	112.240
C4	C5	H15	108.378	C4	C5	H16	109.712
C4	N7	H19	109.482	C4	N7	H20	108.958
C5	C4	N7	114.807	C5	C4	H14	107.925
C5	C6	H17	110.276	C5	C6	H18	109.160
C6	C1	H8	110.312	C6	C1	H9	109.192
C6	C5	H15	109.400	C6	C5	H16	110.403
N7	C4	H14	106.416	H8	C1	H9	106.478
H10	C2	H11	106.351	H12	C3	H13	106.590
H15	C5	H16	106.523	H17	C6	H18	106.376
H19	N7	H20	105.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.311
2	C	-0.317
3	C	-0.301
4	C	-0.017
5	C	-0.316
6	C	-0.315
7	N	-0.737
8	H	0.159
9	H	0.153
10	H	0.155
11	H	0.160
12	H	0.175
13	H	0.142
14	H	0.153
15	H	0.143
16	H	0.148
17	H	0.159
18	H	0.155
19	H	0.308
20	H	0.303

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

	x	y	z	Total
	0.545	1.152	0.517	1.375
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.206	-4.124	-1.731
y	-4.124	-45.551	-0.629
z	-1.731	-0.629	-43.689

Traceless
	x	y	z
x	-2.586	-4.124	-1.731
y	-4.124	-0.103	-0.629
z	-1.731	-0.629	2.689

Polar
3z²-r²	5.379
x²-y²	-1.655
xy	-4.124
xz	-1.731
yz	-0.629

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

	x	y	z
x	11.090	-0.197	-0.116
y	-0.197	10.070	-0.127
z	-0.116	-0.127	9.196

<r²> (average value of r²) Å²

<r²>	232.476
(<r²>)^1/2	15.247

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)