CCCBDB calculation results Page

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

Energy calculated at ROHF/6-31+G**

	hartrees
Energy at 0K	-289.259133
Energy at 298.15K	-289.275974
HF Energy	-289.259133
Nuclear repulsion energy	330.810567

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3825	3274	1.49
2	A	3735	3196	0.22
3	A	3231	2765	63.78
4	A	3214	2751	131.12
5	A	3207	2745	76.97
6	A	3206	2744	71.64
7	A	3195	2735	86.48
8	A	3168	2711	75.58
9	A	3161	2705	19.85
10	A	3159	2704	15.56
11	A	3158	2703	12.21
12	A	3149	2695	30.92
13	A	3144	2691	14.10
14	A	1802	1543	44.94
15	A	1635	1399	1.51
16	A	1619	1386	8.31
17	A	1617	1384	4.76
18	A	1612	1380	1.46
19	A	1606	1374	0.10
20	A	1556	1332	7.93
21	A	1516	1298	4.01
22	A	1514	1295	0.82
23	A	1506	1289	2.03
24	A	1493	1278	0.81
25	A	1483	1270	1.96
26	A	1452	1243	1.10
27	A	1407	1204	0.87
28	A	1390	1190	2.49
29	A	1389	1189	1.09
30	A	1326	1135	4.44
31	A	1299	1112	1.50
32	A	1221	1045	22.32
33	A	1205	1031	5.77
34	A	1165	997	0.12
35	A	1153	987	2.02
36	A	1123	961	8.32
37	A	1107	947	0.78
38	A	1061	908	2.63
39	A	1003	858	3.81
40	A	972	832	52.42
41	A	951	814	2.18
42	A	914	782	109.68
43	A	904	773	24.13
44	A	855	732	1.36
45	A	836	716	4.69
46	A	592	506	0.79
47	A	491	421	1.55
48	A	481	412	2.07
49	A	434	372	0.20
50	A	369	315	12.82
51	A	353	303	0.98
52	A	272	232	39.64
53	A	239	204	8.01
54	A	169	144	0.36

Unscaled Zero Point Vibrational Energy (zpe) 43820.6 cm^-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 37506.1 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 ROHF/6-31+G**

A	B	C
0.14247	0.07375	0.05348

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

Geometric Data calculated at ROHF/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.880	0.015	0.286
C2	1.181	-1.252	-0.215
C3	-0.304	-1.267	0.159
C4	-1.032	-0.013	-0.327
C5	-0.323	1.252	0.179
C6	1.160	1.274	-0.204
N7	-2.439	-0.095	0.037
H8	2.917	0.025	-0.039
H9	1.895	0.011	1.376
H10	1.279	-1.310	-1.299
H11	1.672	-2.135	0.187
H12	-0.794	-2.143	-0.253
H13	-0.402	-1.333	1.244
H14	-0.995	-0.007	-1.416
H15	-0.418	1.296	1.265
H16	-0.825	2.134	-0.214
H17	1.636	2.163	0.203
H18	1.252	1.341	-1.287
H19	-2.960	0.678	-0.327
H20	-2.559	-0.101	1.031

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		1.5308	2.5348	2.9755	2.5284	1.5306	4.3268	1.0872	1.0897	2.1512	2.1621	3.4780	2.8172	3.3410	2.8070	3.4725	2.1632	2.1519	4.9229	4.5022
C2	1.5308		1.5313	2.5390	2.9472	2.5257	3.8087	2.1618	2.1527	1.0896	1.0870	2.1676	2.1542	2.7803	3.3526	3.9360	3.4699	2.8073	4.5700	4.1070
C3	2.5348	1.5313		1.5295	2.5187	2.9543	2.4385	3.4756	2.8189	2.1520	2.1579	1.0854	1.0913	2.1321	2.7936	3.4608	3.9401	3.3637	3.3275	2.6846
C4	2.9755	2.5390	1.5295		1.5354	2.5444	1.4556	3.9594	3.3862	2.8227	3.4753	2.1452	2.1462	1.0892	2.1503	2.1597	3.4827	2.8233	2.0478	2.0460
C5	2.5284	2.9472	2.5187	1.5354		1.5316	2.5120	3.4712	2.8091	3.3635	3.9305	3.4547	2.7960	2.1398	1.0909	1.0886	2.1604	2.1536	2.7455	2.7490
C6	1.5306	2.5257	2.9543	2.5444	1.5316		3.8577	2.1618	2.1517	2.8088	3.4689	3.9367	3.3654	2.7845	2.1558	2.1638	1.0871	1.0897	4.1644	4.1528
N7	4.3268	3.8087	2.4385	1.4556	2.5120	3.8577		5.3575	4.5367	4.1332	4.5912	2.6427	2.6712	2.0500	2.7430	2.7631	4.6611	4.1759	1.0007	1.0016
H8	1.0872	2.1618	3.4756	3.9594	3.4712	2.1618	5.3575		1.7456	2.4599	2.5033	4.3034	3.8082	4.1475	3.7999	4.2993	2.5039	2.4626	5.9198	5.5810
H9	1.0897	2.1527	2.8189	3.3862	2.8091	2.1517	4.5367	1.7456		3.0458	2.4634	3.8108	2.6638	4.0182	2.6484	3.7992	2.4646	3.0459	5.1875	4.4684
H10	2.1512	1.0896	2.1520	2.8227	3.3635	2.8088	4.1332	2.4599	3.0458		1.7436	2.4672	3.0479	2.6241	4.0304	4.1797	3.8002	2.6518	4.7817	4.6500
H11	2.1621	1.0870	2.1579	3.4753	3.9305	3.4689	4.5912	2.5033	2.4634	1.7436		2.5047	2.4620	3.7697	4.1596	4.9619	4.2978	3.7993	5.4429	4.7696
H12	3.4780	2.1676	1.0854	2.1452	3.4547	3.9367	2.6427	4.3034	3.8108	2.4672	2.5047		1.7465	2.4412	3.7779	4.2778	4.9652	4.1715	3.5573	2.9890
H13	2.8172	2.1542	1.0913	2.1462	2.7960	3.3654	2.6712	3.8082	2.6638	3.0479	2.4620	1.7465		3.0303	2.6285	3.7841	4.1774	4.0362	3.6125	2.4928
H14	3.3410	2.7803	2.1321	1.0892	2.1398	2.7845	2.0500	4.1475	4.0182	2.6241	3.7697	2.4412	3.0303		3.0357	2.4612	3.7746	2.6236	2.3480	2.9058
H15	2.8070	3.3526	2.7936	2.1503	1.0909	2.1558	2.7430	3.7999	2.6484	4.0304	4.1596	3.7779	2.6285	3.0357		1.7474	2.4695	3.0504	3.0619	2.5669
H16	3.4725	3.9360	3.4608	2.1597	1.0886	2.1638	2.7631	4.2993	3.7992	4.1797	4.9619	4.2778	3.7841	2.4612	1.7474		2.4963	2.4691	2.5864	3.0906
H17	2.1632	3.4699	3.9401	3.4827	2.1604	1.0871	4.6611	2.5039	2.4646	3.8002	4.2978	4.9652	4.1774	3.7746	2.4695	2.4963		1.7441	4.8584	4.8382
H18	2.1519	2.8073	3.3637	2.8233	2.1536	1.0897	4.1759	2.4626	3.0459	2.6518	3.7993	4.1715	4.0362	2.6236	3.0504	2.4691	1.7441		4.3704	4.6884
H19	4.9229	4.5700	3.3275	2.0478	2.7455	4.1644	1.0007	5.9198	5.1875	4.7817	5.4429	3.5573	3.6125	2.3480	3.0619	2.5864	4.8584	4.3704		1.6165
H20	4.5022	4.1070	2.6846	2.0460	2.7490	4.1528	1.0016	5.5810	4.4684	4.6500	4.7696	2.9890	2.4928	2.9058	2.5669	3.0906	4.8382	4.6884	1.6165

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.746	C1	C2	H10	109.204
C1	C2	H11	110.214	C1	C6	C5	111.314
C1	C6	H17	110.311	C1	C6	H18	109.260
C2	C1	C6	111.181	C2	C1	H8	110.180
C2	C1	H9	109.309	C2	C3	C4	112.094
C2	C3	H12	110.710	C2	C3	H13	109.302
C3	C2	H10	109.227	C3	C2	H11	109.839
C3	C4	C5	110.529	C3	C4	N7	109.524
C3	C4	H14	107.829	C4	C3	H12	109.059
C4	C3	H13	108.802	C4	C5	C6	112.115
C4	C5	H15	108.737	C4	C5	H16	109.612
C4	N7	H19	111.616	C4	N7	H20	111.406
C5	C4	N7	114.220	C5	C4	H14	108.022
C5	C6	H17	110.012	C5	C6	H18	109.324
C6	C1	H8	110.189	C6	C1	H9	109.247
C6	C5	H15	109.424	C6	C5	H16	110.195
N7	C4	H14	106.441	H8	C1	H9	106.619
H10	C2	H11	106.463	H12	C3	H13	106.711
H15	C5	H16	106.593	H17	C6	H18	106.493
H19	N7	H20	107.672

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.246
2	C	-0.260
3	C	-0.149
4	C	-0.231
5	C	-0.150
6	C	-0.254
7	N	-0.623
8	H	0.121
9	H	0.121
10	H	0.122
11	H	0.122
12	H	0.141
13	H	0.115
14	H	0.121
15	H	0.120
16	H	0.115
17	H	0.122
18	H	0.122
19	H	0.285
20	H	0.284

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

	x	y	z	Total
	0.650	1.156	0.460	1.403
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.902	-4.211	-1.611
y	-4.211	-47.130	-0.789
z	-1.611	-0.789	-44.817

Traceless
	x	y	z
x	-2.929	-4.211	-1.611
y	-4.211	-0.270	-0.789
z	-1.611	-0.789	3.199

Polar
3z²-r²	6.397
x²-y²	-1.772
xy	-4.211
xz	-1.611
yz	-0.789

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>	232.702
(<r²>)^1/2	15.255

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: ROHF/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)