CCCBDB calculation results Page

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

Energy calculated at ROHF/STO-3G

	hartrees
Energy at 0K	-285.794626
Energy at 298.15K	-285.811247
HF Energy	-285.794626
Nuclear repulsion energy	328.129814

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 ROHF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4078	4078	5.98
2	A	3892	3892	5.74
3	A	3731	3731	9.44
4	A	3726	3726	1.58
5	A	3722	3722	1.39
6	A	3719	3719	2.04
7	A	3714	3714	3.19
8	A	3636	3636	4.35
9	A	3610	3610	1.96
10	A	3608	3608	6.08
11	A	3606	3606	4.17
12	A	3604	3604	4.14
13	A	3596	3596	4.42
14	A	2025	2025	4.71
15	A	1847	1847	0.06
16	A	1836	1836	0.06
17	A	1832	1832	0.42
18	A	1823	1823	0.92
19	A	1821	1821	0.28
20	A	1733	1733	2.75
21	A	1702	1702	0.17
22	A	1700	1700	3.58
23	A	1690	1690	2.70
24	A	1657	1657	13.51
25	A	1626	1626	13.36
26	A	1589	1589	6.94
27	A	1536	1536	1.11
28	A	1519	1519	3.59
29	A	1516	1516	0.20
30	A	1458	1458	7.15
31	A	1435	1435	2.42
32	A	1355	1355	2.97
33	A	1352	1352	11.32
34	A	1292	1292	0.12
35	A	1279	1279	1.79
36	A	1246	1246	3.21
37	A	1226	1226	0.42
38	A	1157	1157	31.62
39	A	1140	1140	39.51
40	A	1104	1104	15.26
41	A	1058	1058	6.63
42	A	1046	1046	4.74
43	A	1006	1006	1.16
44	A	945	945	0.08
45	A	924	924	1.57
46	A	625	625	1.97
47	A	509	509	0.81
48	A	505	505	0.98
49	A	458	458	0.04
50	A	372	372	14.42
51	A	348	348	1.32
52	A	292	292	40.40
53	A	241	241	3.44
54	A	162	162	0.30

Unscaled Zero Point Vibrational Energy (zpe) 49113.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 49113.8 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 ROHF/STO-3G

A	B	C
0.13986	0.07259	0.05264

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

Geometric Data calculated at ROHF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.890	0.027	0.292
C2	1.202	-1.256	-0.219
C3	-0.292	-1.285	0.168
C4	-1.034	-0.026	-0.341
C5	-0.337	1.260	0.183
C6	1.156	1.289	-0.209
N7	-2.474	-0.118	0.032
H8	2.926	0.048	-0.041
H9	1.898	0.024	1.380
H10	1.293	-1.307	-1.302
H11	1.703	-2.131	0.190
H12	-0.770	-2.170	-0.245
H13	-0.385	-1.339	1.252
H14	-0.991	-0.017	-1.432
H15	-0.428	1.299	1.267
H16	-0.840	2.138	-0.219
H17	1.626	2.179	0.205
H18	1.241	1.350	-1.292
H19	-2.934	0.746	-0.300
H20	-2.529	-0.056	1.063

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		1.5436	2.5497	2.9918	2.5477	1.5436	4.3740	1.0880	1.0883	2.1629	2.1689	3.4918	2.8222	3.3578	2.8180	3.4884	2.1698	2.1632	4.9132	4.4869
C2	1.5436		1.5437	2.5545	2.9767	2.5460	3.8558	2.1691	2.1634	1.0883	1.0880	2.1731	2.1653	2.7955	3.3756	3.9608	3.4874	2.8187	4.5955	4.1235
C3	2.5497	1.5437		1.5476	2.5458	2.9778	2.4777	3.4895	2.8244	2.1626	2.1669	1.0874	1.0885	2.1584	2.8115	3.4880	3.9601	3.3807	3.3649	2.7044
C4	2.9918	2.5545	1.5476		1.5533	2.5573	1.4905	3.9713	3.3994	2.8248	3.4930	2.1629	2.1631	1.0925	2.1695	2.1754	3.4974	2.8236	2.0515	2.0512
C5	2.5477	2.9767	2.5458	1.5533		1.5433	2.5473	3.4876	2.8206	3.3840	3.9572	3.4841	2.8104	2.1604	1.0887	1.0884	2.1673	2.1620	2.6914	2.7046
C6	1.5436	2.5460	2.9778	2.5573	1.5433		3.9003	2.1683	2.1628	2.8203	3.4867	3.9595	3.3784	2.7948	2.1647	2.1687	1.0881	1.0884	4.1268	4.1240
N7	4.3740	3.8558	2.4777	1.4905	2.5473	3.9003		5.4025	4.5767	4.1692	4.6387	2.6818	2.7088	2.0866	2.7784	2.7966	4.7026	4.2084	1.0337	1.0338
H8	1.0880	2.1691	3.4895	3.9713	3.4876	2.1683	5.4025		1.7543	2.4682	2.5096	4.3149	3.8154	4.1568	3.8108	4.3104	2.5083	2.4692	5.9068	5.5666
H9	1.0883	2.1634	2.8244	3.3994	2.8206	2.1628	4.5767	1.7543		3.0548	2.4690	3.8170	2.6617	4.0318	2.6548	3.8108	2.4702	3.0548	5.1663	4.4391
H10	2.1629	1.0883	2.1626	2.8248	3.3840	2.8203	4.1692	2.4682	3.0548		1.7538	2.4735	3.0563	2.6261	4.0440	4.1939	3.8124	2.6572	4.8048	4.6655
H11	2.1689	1.0880	2.1669	3.4930	3.9572	3.4867	4.6387	2.5096	2.4690	1.7538		2.5106	2.4725	3.7891	4.1790	4.9854	4.3109	3.8116	5.4785	4.7931
H12	3.4918	2.1731	1.0874	2.1629	3.4841	3.9595	2.6818	4.3149	3.8170	2.4735	2.5106		1.7549	2.4688	3.8002	4.3087	4.9859	4.1871	3.6319	3.0456
H13	2.8222	2.1653	1.0885	2.1631	2.8104	3.3784	2.7088	3.8154	2.6617	3.0563	2.4725	1.7549		3.0523	2.6382	3.8018	4.1852	4.0429	3.6397	2.5052
H14	3.3578	2.7955	2.1584	1.0925	2.1604	2.7948	2.0866	4.1568	4.0318	2.6261	3.7891	2.4688	3.0523		3.0554	2.4774	3.7881	2.6211	2.3749	2.9314
H15	2.8180	3.3756	2.8115	2.1695	1.0887	2.1647	2.7784	3.8108	2.6548	4.0440	4.1790	3.8002	2.6382	3.0554		1.7552	2.4739	3.0558	3.0072	2.5092
H16	3.4884	3.9608	3.4880	2.1754	1.0884	2.1687	2.7966	4.3104	3.8108	4.1939	4.9854	4.3087	3.8018	2.4774	1.7552		2.5025	2.4708	2.5157	3.0512
H17	2.1698	3.4874	3.9601	3.4974	2.1673	1.0881	4.7026	2.5083	2.4702	3.8124	4.3109	4.9859	4.1852	3.7881	2.4739	2.5025		1.7540	4.8066	4.7958
H18	2.1632	2.8187	3.3807	2.8236	2.1620	1.0884	4.2084	2.4692	3.0548	2.6572	3.8116	4.1871	4.0429	2.6211	3.0558	2.4708	1.7540		4.3340	4.6627
H19	4.9132	4.5955	3.3649	2.0515	2.6914	4.1268	1.0337	5.9068	5.1663	4.8048	5.4785	3.6319	3.6397	2.3749	3.0072	2.5157	4.8066	4.3340		1.6321
H20	4.4869	4.1235	2.7044	2.0512	2.7046	4.1240	1.0338	5.5666	4.4391	4.6655	4.7931	3.0456	2.5052	2.9314	2.5092	3.0512	4.7958	4.6627	1.6321

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.351	C1	C2	H10	109.309
C1	C2	H11	109.794	C1	C6	C5	111.245
C1	C6	H17	109.861	C1	C6	H18	109.332
C2	C1	C6	111.117	C2	C1	H8	109.815
C2	C1	H9	109.347	C2	C3	C4	111.456
C2	C3	H12	110.159	C2	C3	H13	109.480
C3	C2	H10	109.281	C3	C2	H11	109.632
C3	C4	C5	110.366	C3	C4	N7	109.269
C3	C4	H14	108.444	C4	C3	H12	109.095
C4	C3	H13	109.043	C4	C5	C6	111.341
C4	C5	H15	109.135	C4	C5	H16	109.609
C4	N7	H19	107.340	C4	N7	H20	107.313
C5	C4	N7	113.612	C5	C4	H14	108.212
C5	C6	H17	109.682	C5	C6	H18	109.249
C6	C1	H8	109.753	C6	C1	H9	109.300
C6	C5	H15	109.442	C6	C5	H16	109.775
N7	C4	H14	106.754	H8	C1	H9	107.431
H10	C2	H11	107.385	H12	C3	H13	107.518
H15	C5	H16	107.454	H17	C6	H18	107.388
H19	N7	H20	104.263

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.101
2	C	-0.101
3	C	-0.103
4	C	0.050
5	C	-0.114
6	C	-0.101
7	N	-0.382
8	H	0.053
9	H	0.050
10	H	0.051
11	H	0.054
12	H	0.063
13	H	0.048
14	H	0.053
15	H	0.046
16	H	0.049
17	H	0.054
18	H	0.051
19	H	0.141
20	H	0.140

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

	x	y	z	Total
	0.777	1.244	0.545	1.565
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.454	-3.937	-1.658
y	-3.937	-43.555	-0.350
z	-1.658	-0.350	-41.907

Traceless
	x	y	z
x	-3.723	-3.937	-1.658
y	-3.937	0.626	-0.350
z	-1.658	-0.350	3.097

Polar
3z²-r²	6.194
x²-y²	-2.899
xy	-3.937
xz	-1.658
yz	-0.350

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	233.716
(<r²>)^1/2	15.288

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: ROHF/STO-3G

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: ROHF/STO-3G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)