CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-291.150299
Energy at 298.15K	-291.166527
HF Energy	-291.150299
Nuclear repulsion energy	329.544679

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3485	3431	0.26
2	A	3402	3350	4.86
3	A	3020	2974	50.46
4	A	3009	2963	84.90
5	A	3005	2959	58.26
6	A	3003	2957	58.03
7	A	2992	2946	70.40
8	A	2961	2915	74.40
9	A	2956	2911	12.00
10	A	2952	2906	41.13
11	A	2950	2905	20.35
12	A	2939	2894	18.53
13	A	2933	2889	2.39
14	A	1625	1600	25.67
15	A	1476	1453	1.69
16	A	1463	1441	10.75
17	A	1458	1435	3.58
18	A	1456	1434	1.13
19	A	1449	1427	0.77
20	A	1388	1366	3.99
21	A	1350	1329	2.95
22	A	1347	1327	2.72
23	A	1344	1324	0.09
24	A	1337	1316	2.09
25	A	1336	1315	0.30
26	A	1309	1289	0.37
27	A	1278	1258	0.95
28	A	1263	1243	2.33
29	A	1254	1235	1.23
30	A	1202	1184	3.00
31	A	1171	1153	0.88
32	A	1096	1079	9.64
33	A	1086	1069	4.06
34	A	1070	1054	0.01
35	A	1053	1037	0.44
36	A	1021	1005	5.99
37	A	1015	999	1.26
38	A	964	950	2.22
39	A	912	898	8.32
40	A	888	874	37.09
41	A	867	854	7.19
42	A	839	826	68.37
43	A	830	818	29.41
44	A	775	763	0.11
45	A	765	753	4.56
46	A	542	534	1.07
47	A	453	447	0.89
48	A	444	437	1.79
49	A	401	395	0.22
50	A	337	332	9.95
51	A	327	322	0.98
52	A	238	234	13.48
53	A	211	207	20.66
54	A	153	150	0.31

Unscaled Zero Point Vibrational Energy (zpe) 40196.7 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 39581.7 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 B97D3/aug-cc-pVTZ

A	B	C
0.14190	0.07315	0.05316

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.884	0.013	0.287
C2	1.182	-1.254	-0.217
C3	-0.304	-1.267	0.162
C4	-1.032	-0.012	-0.329
C5	-0.320	1.252	0.182
C6	1.165	1.275	-0.204
N7	-2.457	-0.099	0.027
H8	2.932	0.021	-0.036
H9	1.893	0.008	1.386
H10	1.274	-1.304	-1.311
H11	1.677	-2.148	0.179
H12	-0.804	-2.154	-0.240
H13	-0.399	-1.317	1.258
H14	-0.986	-0.005	-1.429
H15	-0.415	1.281	1.278
H16	-0.831	2.144	-0.204
H17	1.649	2.173	0.198
H18	1.252	1.336	-1.298
H19	-2.947	0.735	-0.288
H20	-2.553	-0.116	1.040

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	2.5376	2.9804	2.5305	1.5327	4.3506	1.0963	1.0993	2.1582	2.1732	3.4924	2.8146	3.3435	2.8063	3.4862	2.1746	2.1588	4.9181	4.5020
C2	1.5330		1.5335	2.5410	2.9487	2.5286	3.8259	2.1723	2.1598	1.0991	1.0961	2.1806	2.1626	2.7801	3.3481	3.9492	3.4830	2.8073	4.5835	4.1014
C3	2.5376	1.5335		1.5315	2.5192	2.9582	2.4532	3.4881	2.8195	2.1585	2.1686	1.0950	1.1010	2.1417	2.7839	3.4701	3.9552	3.3653	3.3458	2.6742
C4	2.9804	2.5410	1.5315		1.5387	2.5495	1.4717	3.9746	3.3910	2.8194	3.4874	2.1560	2.1499	1.1003	2.1534	2.1686	3.4983	2.8235	2.0558	2.0493
C5	2.5305	2.9487	2.5192	1.5387		1.5343	2.5340	3.4834	2.8099	3.3619	3.9434	3.4665	2.7865	2.1492	1.1004	1.0976	2.1728	2.1602	2.7183	2.7563
C6	1.5327	2.5286	2.9582	2.5495	1.5343		3.8813	2.1723	2.1591	2.8085	3.4818	3.9542	3.3612	2.7868	2.1659	2.1774	1.0963	1.0993	4.1480	4.1601
N7	4.3506	3.8259	2.4532	1.4717	2.5340	3.8813		5.3907	4.5592	4.1426	4.6170	2.6509	2.6898	2.0718	2.7649	2.7800	4.6958	4.1922	1.0175	1.0184
H8	1.0963	2.1723	3.4881	3.9746	3.4834	2.1723	5.3907		1.7610	2.4757	2.5149	4.3275	3.8153	4.1577	3.8095	4.3233	2.5161	2.4780	5.9268	5.5906
H9	1.0993	2.1598	2.8195	3.3910	2.8099	2.1591	4.5592	1.7610		3.0621	2.4798	3.8198	2.6503	4.0263	2.6382	3.8094	2.4813	3.0622	5.1726	4.4609
H10	2.1582	1.0991	2.1585	2.8194	3.3619	2.8085	4.1426	2.4757	3.0621		1.7593	2.4870	3.0651	2.6091	4.0294	4.1884	3.8089	2.6402	4.7976	4.6454
H11	2.1732	1.0961	2.1686	3.4874	3.9434	3.4818	4.6170	2.5149	2.4798	1.7593		2.5164	2.4829	3.7777	4.1646	4.9857	4.3209	3.8079	5.4694	4.7709
H12	3.4924	2.1806	1.0950	2.1560	3.4665	3.9542	2.6509	4.3275	3.8198	2.4870	2.5164		1.7630	2.4627	3.7760	4.2980	4.9929	4.1864	3.5977	2.9748
H13	2.8146	2.1626	1.1010	2.1499	2.7865	3.3612	2.6898	3.8153	2.6503	3.0651	2.4829	1.7630		3.0466	2.5983	3.7812	4.1822	4.0365	3.6183	2.4752
H14	3.3435	2.7801	2.1417	1.1003	2.1492	2.7868	2.0718	4.1577	4.0263	2.6091	3.7777	2.4627	3.0466		3.0506	2.4780	3.7857	2.6123	2.3862	2.9264
H15	2.8063	3.3481	2.7839	2.1534	1.1004	2.1659	2.7649	3.8095	2.6382	4.0294	4.1646	3.7760	2.5983	3.0506		1.7642	2.4932	3.0683	3.0267	2.5654
H16	3.4862	3.9492	3.4701	2.1686	1.0976	2.1774	2.7800	4.3233	3.8094	4.1884	4.9857	4.2980	3.7812	2.4780	1.7642		2.5124	2.4877	2.5427	3.1016
H17	2.1746	3.4830	3.9552	3.4983	2.1728	1.0963	4.6958	2.5161	2.4813	3.8089	4.3209	4.9929	4.1822	3.7857	2.4932	2.5124		1.7597	4.8393	4.8579
H18	2.1588	2.8073	3.3653	2.8235	2.1602	1.0993	4.1922	2.4780	3.0622	2.6402	3.8079	4.1864	4.0365	2.6123	3.0683	2.4877	1.7597		4.3600	4.6960
H19	4.9181	4.5835	3.3458	2.0558	2.7183	4.1480	1.0175	5.9268	5.1726	4.7976	5.4694	3.5977	3.6183	2.3862	3.0267	2.5427	4.8393	4.3600		1.6267
H20	4.5020	4.1014	2.6742	2.0493	2.7563	4.1601	1.0184	5.5906	4.4609	4.6454	4.7709	2.9748	2.4752	2.9264	2.5654	3.1016	4.8579	4.6960	1.6267

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.691	C1	C2	H10	109.049
C1	C2	H11	110.395	C1	C6	C5	111.190
C1	C6	H17	110.514	C1	C6	H18	109.102
C2	C1	C6	111.135	C2	C1	H8	110.320
C2	C1	H9	109.164	C2	C3	C4	112.003
C2	C3	H12	111.013	C2	C3	H13	109.240
C3	C2	H10	109.035	C3	C2	H11	109.998
C3	C4	C5	110.273	C3	C4	N7	109.527
C3	C4	H14	107.804	C4	C3	H12	109.220
C4	C3	H13	108.396	C4	C5	C6	112.120
C4	C5	H15	108.213	C4	C5	H16	109.552
C4	N7	H19	110.012	C4	N7	H20	109.412
C5	C4	N7	114.630	C5	C4	H14	107.896
C5	C6	H17	110.262	C5	C6	H18	109.103
C6	C1	H8	110.332	C6	C1	H9	109.119
C6	C5	H15	109.476	C6	C5	H16	110.546
N7	C4	H14	106.420	H8	C1	H9	106.653
H10	C2	H11	106.523	H12	C3	H13	106.798
H15	C5	H16	106.763	H17	C6	H18	106.543
H19	N7	H20	106.072

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	-0.140
3	C	-0.275
4	C	0.916
5	C	-0.226
6	C	-0.184
7	N	-0.646
8	H	0.076
9	H	0.052
10	H	0.027
11	H	0.061
12	H	0.023
13	H	0.087
14	H	0.142
15	H	0.115
16	H	0.059
17	H	0.059
18	H	0.043
19	H	-0.027
20	H	-0.032

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

	x	y	z	Total
	0.695	0.987	0.424	1.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.953	-3.707	-1.515
y	-3.707	-46.857	-0.760
z	-1.515	-0.760	-44.945

Traceless
	x	y	z
x	-3.052	-3.707	-1.515
y	-3.707	0.093	-0.760
z	-1.515	-0.760	2.959

Polar
3z²-r²	5.919
x²-y²	-2.097
xy	-3.707
xz	-1.515
yz	-0.760

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

	x	y	z
x	13.923	0.004	-0.119
y	0.004	12.700	0.055
z	-0.119	0.055	11.048

<r²> (average value of r²) Å²

<r²>	233.926
(<r²>)^1/2	15.295

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B97D3/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: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)