CCCBDB calculation results Page

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

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-287.569588
Energy at 298.15K	-287.585600
HF Energy	-287.569588
Nuclear repulsion energy	326.754307

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3709	3275	13.49
2	A	3523	3111	14.41
3	A	3497	3088	7.03
4	A	3492	3084	0.68
5	A	3488	3080	1.09
6	A	3484	3076	1.65
7	A	3477	3071	2.62
8	A	3397	3000	3.67
9	A	3380	2984	1.63
10	A	3379	2984	4.21
11	A	3378	2983	3.78
12	A	3377	2982	3.70
13	A	3365	2971	4.13
14	A	1867	1648	4.84
15	A	1689	1492	0.26
16	A	1678	1482	0.65
17	A	1675	1479	1.28
18	A	1670	1475	3.92
19	A	1668	1473	0.30
20	A	1565	1382	2.50
21	A	1538	1358	0.12
22	A	1535	1355	2.88
23	A	1526	1348	1.11
24	A	1508	1332	3.84
25	A	1488	1314	6.44
26	A	1447	1278	3.51
27	A	1411	1246	0.87
28	A	1395	1232	2.94
29	A	1388	1226	0.78
30	A	1335	1179	3.89
31	A	1315	1162	2.74
32	A	1248	1102	4.41
33	A	1229	1085	3.95
34	A	1196	1056	0.75
35	A	1175	1037	1.34
36	A	1146	1011	0.83
37	A	1134	1002	0.72
38	A	1070	945	27.91
39	A	1031	910	19.08
40	A	1009	891	31.15
41	A	975	861	10.09
42	A	958	846	6.96
43	A	929	821	2.63
44	A	865	763	0.15
45	A	853	753	2.41
46	A	566	500	3.73
47	A	461	407	1.00
48	A	456	403	0.55
49	A	414	365	0.03
50	A	337	297	19.35
51	A	318	281	1.43
52	A	275	243	35.38
53	A	225	198	4.82
54	A	146	129	0.32

Unscaled Zero Point Vibrational Energy (zpe) 45329.9 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 40026.3 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 B1B95/STO-3G

A	B	C
0.13930	0.07197	0.05235

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.894	0.023	0.293
C2	1.200	-1.258	-0.223
C3	-0.294	-1.282	0.175
C4	-1.034	-0.023	-0.342
C5	-0.330	1.262	0.189
C6	1.162	1.287	-0.214
N7	-2.495	-0.127	0.024
H8	2.942	0.041	-0.038
H9	1.894	0.019	1.393
H10	1.283	-1.300	-1.319
H11	1.706	-2.147	0.181
H12	-0.783	-2.179	-0.231
H13	-0.381	-1.324	1.272
H14	-0.985	-0.013	-1.445
H15	-0.415	1.290	1.286
H16	-0.839	2.154	-0.207
H17	1.643	2.188	0.194
H18	1.241	1.337	-1.310
H19	-2.915	0.792	-0.291
H20	-2.513	-0.024	1.076

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		1.5454	2.5499	2.9959	2.5479	1.5455	4.3990	1.0998	1.1000	2.1729	2.1809	3.5052	2.8188	3.3626	2.8139	3.5014	2.1818	2.1732	4.9043	4.4759
C2	1.5454		1.5460	2.5553	2.9766	2.5448	3.8717	2.1806	2.1738	1.1000	1.0998	2.1863	2.1768	2.7954	3.3726	3.9747	3.4993	2.8138	4.5974	4.1227
C3	2.5499	1.5460		1.5499	2.5445	2.9784	2.4906	3.5023	2.8222	2.1728	2.1786	1.0991	1.1004	2.1713	2.8043	3.5002	3.9745	3.3798	3.3748	2.7058
C4	2.9959	2.5553	1.5499		1.5576	2.5599	1.5092	3.9881	3.4039	2.8208	3.5061	2.1735	2.1728	1.1047	2.1806	2.1892	3.5130	2.8214	2.0502	2.0487
C5	2.5479	2.9766	2.5445	1.5576		1.5459	2.5766	3.5003	2.8187	3.3823	3.9707	3.4955	2.8036	2.1734	1.1007	1.1005	2.1802	2.1723	2.6702	2.6839
C6	1.5455	2.5448	2.9784	2.5599	1.5459		3.9275	2.1799	2.1736	2.8155	3.4987	3.9740	3.3766	2.7956	2.1758	2.1813	1.1000	1.1001	4.1076	4.1093
N7	4.3990	3.8717	2.4906	1.5092	2.5766	3.9275		5.4396	4.6001	4.1777	4.6639	2.6843	2.7307	2.1095	2.8154	2.8272	4.7443	4.2276	1.0575	1.0575
H8	1.0998	2.1806	3.5023	3.9881	3.5003	2.1799	5.4396		1.7739	2.4876	2.5220	4.3404	3.8238	4.1715	3.8185	4.3352	2.5205	2.4886	5.9103	5.5681
H9	1.1000	2.1738	2.8222	3.4039	2.8187	2.1736	4.6001	1.7739		3.0773	2.4895	3.8259	2.6452	4.0431	2.6378	3.8199	2.4912	3.0774	5.1538	4.4192
H10	2.1729	1.1000	2.1728	2.8208	3.3823	2.8155	4.1777	2.4876	3.0773		1.7735	2.4953	3.0795	2.6106	4.0467	4.2037	3.8190	2.6376	4.8019	4.6667
H11	2.1809	1.0998	2.1786	3.5061	3.9707	3.4987	4.6639	2.5220	2.4895	1.7735		2.5231	2.4949	3.7994	4.1869	5.0125	4.3355	3.8181	5.4963	4.8074
H12	3.5052	2.1863	1.0991	2.1735	3.4955	3.9740	2.6843	4.3404	3.8259	2.4953	2.5231		1.7749	2.4908	3.8037	4.3329	5.0137	4.1978	3.6567	3.0571
H13	2.8188	2.1768	1.1004	2.1728	2.8036	3.3766	2.7307	3.8238	2.6452	3.0795	2.4949	1.7749		3.0760	2.6139	3.8064	4.1944	4.0466	3.6516	2.5046
H14	3.3626	2.7954	2.1713	1.1047	2.1734	2.7956	2.1095	4.1715	4.0431	2.6106	3.7994	2.4908	3.0760		3.0792	2.5000	3.7998	2.6066	2.3889	2.9483
H15	2.8139	3.3726	2.8043	2.1806	1.1007	2.1758	2.8154	3.8185	2.6378	4.0467	4.1869	3.8037	2.6139	3.0792		1.7763	2.4968	3.0787	2.9975	2.4846
H16	3.5014	3.9747	3.5002	2.1892	1.1005	2.1813	2.8272	4.3352	3.8199	4.2037	5.0125	4.3329	3.8064	2.5000	1.7763		2.5150	2.4917	2.4839	3.0311
H17	2.1818	3.4993	3.9745	3.5130	2.1802	1.1000	4.7443	2.5205	2.4912	3.8190	4.3355	5.0137	4.1944	3.7998	2.4968	2.5150		1.7737	4.7918	4.7900
H18	2.1732	2.8138	3.3798	2.8214	2.1723	1.1001	4.2276	2.4886	3.0774	2.6376	3.8181	4.1978	4.0466	2.6066	3.0787	2.4917	1.7737		4.3133	4.6512
H19	4.9043	4.5974	3.3748	2.0502	2.6702	4.1076	1.0575	5.9103	5.1538	4.8019	5.4963	3.6567	3.6516	2.3889	2.9975	2.4839	4.7918	4.3133		1.6411
H20	4.4759	4.1227	2.7058	2.0487	2.6839	4.1093	1.0575	5.5681	4.4192	4.6667	4.8074	3.0571	2.5046	2.9483	2.4846	3.0311	4.7900	4.6512	1.6411

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.145	C1	C2	H10	109.293
C1	C2	H11	109.924	C1	C6	C5	111.007
C1	C6	H17	109.977	C1	C6	H18	109.302
C2	C1	C6	110.836	C2	C1	H8	109.909
C2	C1	H9	109.362	C2	C3	C4	111.254
C2	C3	H12	110.349	C2	C3	H13	109.528
C3	C2	H10	109.246	C3	C2	H11	109.704
C3	C4	C5	109.936	C3	C4	N7	109.000
C3	C4	H14	108.590	C4	C3	H12	109.076
C4	C3	H13	108.953	C4	C5	C6	111.147
C4	C5	H15	109.017	C4	C5	H16	109.695
C4	N7	H19	104.650	C4	N7	H20	104.533
C5	C4	N7	114.305	C5	C4	H14	108.236
C5	C6	H17	109.822	C5	C6	H18	109.202
C6	C1	H8	109.841	C6	C1	H9	109.333
C6	C5	H15	109.435	C6	C5	H16	109.873
N7	C4	H14	106.589	H8	C1	H9	107.493
H10	C2	H11	107.449	H12	C3	H13	107.596
H15	C5	H16	107.600	H17	C6	H18	107.455
H19	N7	H20	101.778

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.139
2	C	-0.139
3	C	-0.140
4	C	0.007
5	C	-0.149
6	C	-0.139
7	N	-0.375
8	H	0.072
9	H	0.069
10	H	0.070
11	H	0.073
12	H	0.082
13	H	0.066
14	H	0.073
15	H	0.065
16	H	0.067
17	H	0.072
18	H	0.070
19	H	0.148
20	H	0.147

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

	x	y	z	Total
	0.830	1.299	0.579	1.647
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.800	-4.090	-1.747
y	-4.090	-42.546	-0.311
z	-1.747	-0.311	-41.029

Traceless
	x	y	z
x	-4.012	-4.090	-1.747
y	-4.090	0.869	-0.311
z	-1.747	-0.311	3.144

Polar
3z²-r²	6.288
x²-y²	-3.254
xy	-4.090
xz	-1.747
yz	-0.311

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

	x	y	z
x	6.018	-0.240	-0.110
y	-0.240	5.318	-0.136
z	-0.110	-0.136	5.013

<r²> (average value of r²) Å²

<r²>	234.423
(<r²>)^1/2	15.311

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B1B95/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: B1B95/STO-3G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)