CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-291.340015
Energy at 298.15K	-291.356370
HF Energy	-291.340015
Nuclear repulsion energy	329.913935

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3552	3437	0.31
2	A	3474	3362	1.76
3	A	3064	2964	41.66
4	A	3052	2953	77.67
5	A	3048	2949	53.90
6	A	3047	2948	53.82
7	A	3036	2938	62.86
8	A	3008	2910	69.43
9	A	3003	2905	7.78
10	A	2999	2902	39.92
11	A	2996	2899	8.20
12	A	2986	2889	12.45
13	A	2981	2884	3.30
14	A	1653	1599	28.94
15	A	1508	1459	1.89
16	A	1495	1447	10.99
17	A	1490	1442	4.55
18	A	1489	1441	1.29
19	A	1483	1434	0.84
20	A	1418	1372	4.76
21	A	1381	1337	2.17
22	A	1378	1333	3.02
23	A	1376	1332	0.27
24	A	1367	1323	0.68
25	A	1366	1321	0.94
26	A	1339	1296	0.29
27	A	1302	1260	0.91
28	A	1288	1246	2.25
29	A	1281	1239	1.18
30	A	1226	1186	2.76
31	A	1196	1157	0.94
32	A	1120	1084	12.50
33	A	1108	1072	4.14
34	A	1090	1055	0.02
35	A	1073	1038	0.70
36	A	1041	1008	6.54
37	A	1033	1000	0.74
38	A	983	951	1.95
39	A	930	899	3.85
40	A	903	874	30.04
41	A	882	853	4.19
42	A	848	820	5.01
43	A	837	810	112.93
44	A	790	765	0.50
45	A	779	754	6.96
46	A	552	534	1.12
47	A	459	444	0.87
48	A	451	436	1.87
49	A	407	394	0.22
50	A	341	330	10.01
51	A	330	319	0.80
52	A	242	234	14.18
53	A	214	207	21.36
54	A	158	153	0.31

Unscaled Zero Point Vibrational Energy (zpe) 40925.7 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 39595.6 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/aug-cc-pVTZ

A	B	C
0.14213	0.07327	0.05319

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.884	0.012	0.284
C2	1.182	-1.254	-0.213
C3	-0.305	-1.266	0.158
C4	-1.033	-0.011	-0.328
C5	-0.319	1.253	0.179
C6	1.165	1.274	-0.201
N7	-2.452	-0.097	0.032
H8	2.926	0.020	-0.044
H9	1.903	0.008	1.379
H10	1.280	-1.314	-1.302
H11	1.673	-2.143	0.189
H12	-0.800	-2.148	-0.252
H13	-0.406	-1.328	1.248
H14	-0.994	-0.004	-1.423
H15	-0.418	1.292	1.270
H16	-0.825	2.140	-0.213
H17	1.645	2.167	0.206
H18	1.258	1.344	-1.290
H19	-2.961	0.712	-0.306
H20	-2.562	-0.113	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		1.5313	2.5381	2.9806	2.5311	1.5311	4.3448	1.0922	1.0952	2.1546	2.1676	3.4869	2.8231	3.3463	2.8123	3.4807	2.1688	2.1553	4.9306	4.5120
C2	1.5313		1.5321	2.5424	2.9486	2.5283	3.8216	2.1668	2.1564	1.0951	1.0921	2.1743	2.1591	2.7857	3.3532	3.9434	3.4774	2.8136	4.5864	4.1102
C3	2.5381	1.5321		1.5303	2.5197	2.9569	2.4483	3.4832	2.8270	2.1552	2.1632	1.0910	1.0970	2.1369	2.7924	3.4660	3.9483	3.3692	3.3440	2.6846
C4	2.9806	2.5424	1.5303		1.5373	2.5494	1.4666	3.9690	3.3965	2.8282	3.4832	2.1509	2.1474	1.0960	2.1514	2.1643	3.4927	2.8302	2.0590	2.0546
C5	2.5311	2.9486	2.5197	1.5373		1.5327	2.5283	3.4786	2.8166	3.3680	3.9372	3.4618	2.7956	2.1448	1.0964	1.0936	2.1667	2.1571	2.7396	2.7641
C6	1.5311	2.5283	2.9569	2.5494	1.5327		3.8755	2.1669	2.1555	2.8151	3.4763	3.9465	3.3677	2.7907	2.1613	2.1708	1.0922	1.0952	4.1657	4.1667
N7	4.3448	3.8216	2.4483	1.4666	2.5283	3.8755		5.3797	4.5602	4.1463	4.6070	2.6489	2.6798	2.0621	2.7567	2.7771	4.6841	4.1939	1.0134	1.0144
H8	1.0922	2.1668	3.4832	3.9690	3.4786	2.1669	5.3797		1.7525	2.4645	2.5108	4.3159	3.8195	4.1553	3.8111	4.3118	2.5117	2.4674	5.9329	5.5959
H9	1.0952	2.1564	2.8270	3.3965	2.8166	2.1555	4.5602	1.7525		3.0542	2.4689	3.8232	2.6712	4.0308	2.6553	3.8114	2.4704	3.0544	5.1957	4.4802
H10	2.1546	1.0951	2.1552	2.8282	3.3680	2.8151	4.1463	2.4645	3.0542		1.7506	2.4747	3.0573	2.6273	4.0366	4.1897	3.8113	2.6585	4.8045	4.6580
H11	2.1676	1.0921	2.1632	3.4832	3.9372	3.4763	4.6070	2.5108	2.4689	1.7506		2.5118	2.4710	3.7795	4.1641	4.9745	4.3095	3.8104	5.4647	4.7731
H12	3.4869	2.1743	1.0910	2.1509	3.4618	3.9465	2.6489	4.3159	3.8232	2.4747	2.5118		1.7544	2.4505	3.7813	4.2885	4.9803	4.1840	3.5846	2.9864
H13	2.8231	2.1591	1.0970	2.1474	2.7956	3.3677	2.6798	3.8195	2.6712	3.0573	2.4710	1.7544		3.0387	2.6208	3.7870	4.1840	4.0438	3.6199	2.4841
H14	3.3463	2.7857	2.1369	1.0960	2.1448	2.7907	2.0621	4.1553	4.0308	2.6273	3.7795	2.4505	3.0387		3.0435	2.4679	3.7855	2.6277	2.3726	2.9224
H15	2.8123	3.3532	2.7924	2.1514	1.0964	2.1613	2.7567	3.8111	2.6553	4.0366	4.1641	3.7813	2.6208	3.0435		1.7558	2.4803	3.0602	3.0473	2.5741
H16	3.4807	3.9434	3.4660	2.1643	1.0936	2.1708	2.7771	4.3118	3.8114	4.1897	4.9745	4.2885	3.7870	2.4679	1.7558		2.5057	2.4766	2.5713	3.1090
H17	2.1688	3.4774	3.9483	3.4927	2.1667	1.0922	4.6841	2.5117	2.4704	3.8113	4.3095	4.9803	4.1840	3.7855	2.4803	2.5057		1.7511	4.8575	4.8575
H18	2.1553	2.8136	3.3692	2.8302	2.1571	1.0952	4.1939	2.4674	3.0544	2.6585	3.8104	4.1840	4.0438	2.6277	3.0602	2.4766	1.7511		4.3780	4.7063
H19	4.9306	4.5864	3.3440	2.0590	2.7396	4.1657	1.0134	5.9329	5.1957	4.8045	5.4647	3.5846	3.6199	2.3726	3.0473	2.5713	4.8575	4.3780		1.6282
H20	4.5120	4.1102	2.6846	2.0546	2.7641	4.1667	1.0144	5.5959	4.4802	4.6580	4.7731	2.9864	2.4841	2.9224	2.5741	3.1090	4.8575	4.7063	1.6282

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.894	C1	C2	H10	109.113
C1	C2	H11	110.308	C1	C6	C5	111.404
C1	C6	H17	110.416	C1	C6	H18	109.176
C2	C1	C6	111.297	C2	C1	H8	110.239
C2	C1	H9	109.246	C2	C3	C4	112.238
C2	C3	H12	110.852	C2	C3	H13	109.302
C3	C2	H10	109.108	C3	C2	H11	109.912
C3	C4	C5	110.447	C3	C4	N7	109.545
C3	C4	H14	107.767	C4	C3	H12	109.135
C4	C3	H13	108.519	C4	C5	C6	112.283
C4	C5	H15	108.387	C4	C5	H16	109.549
C4	N7	H19	110.930	C4	N7	H20	110.493
C5	C4	N7	114.615	C5	C4	H14	107.895
C5	C6	H17	110.133	C5	C6	H18	109.209
C6	C1	H8	110.261	C6	C1	H9	109.191
C6	C5	H15	109.465	C6	C5	H16	110.381
N7	C4	H14	106.265	H8	C1	H9	106.479
H10	C2	H11	106.340	H12	C3	H13	106.610
H15	C5	H16	106.593	H17	C6	H18	106.362
H19	N7	H20	106.824

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.291
2	C	-0.297
3	C	-0.420
4	C	0.808
5	C	-0.368
6	C	-0.341
7	N	-0.680
8	H	0.214
9	H	0.069
10	H	0.048
11	H	0.199
12	H	0.151
13	H	0.127
14	H	0.209
15	H	0.145
16	H	0.177
17	H	0.193
18	H	0.066
19	H	0.001
20	H	-0.009

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

	x	y	z	Total
	0.666	1.006	0.411	1.274
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.932	-3.741	-1.459
y	-3.741	-47.050	-0.760
z	-1.459	-0.760	-45.008

Traceless
	x	y	z
x	-2.903	-3.741	-1.459
y	-3.741	-0.080	-0.760
z	-1.459	-0.760	2.983

Polar
3z²-r²	5.966
x²-y²	-1.882
xy	-3.741
xz	-1.459
yz	-0.760

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

	x	y	z
x	13.423	-0.009	-0.108
y	-0.009	12.281	0.035
z	-0.108	0.035	10.717

<r²> (average value of r²) Å²

<r²>	233.802
(<r²>)^1/2	15.291

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3LYP/aug-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
	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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)