CCCBDB calculation results Page

using model chemistry: B3LYP/cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	no

State

Conformation

minimum conformation

conformer description

state description

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at B3LYP/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-595.976232
Energy at 298.15K	-595.967151
Nuclear repulsion energy	315.237670

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3018	42.64
2	A	3107	3014	12.60
3	A	3101	3008	45.25
4	A	3100	3007	67.79
5	A	3094	3001	4.95
6	A	3094	3001	2.06
7	A	3092	2999	2.08
8	A	3045	2954	25.48
9	A	3030	2939	12.77
10	A	3024	2934	32.24
11	A	3020	2930	22.76
12	A	2660	2580	8.93
13	A	1490	1445	9.79
14	A	1481	1436	8.52
15	A	1477	1433	4.41
16	A	1458	1414	0.28
17	A	1456	1412	0.01
18	A	1450	1406	2.14
19	A	1449	1406	0.57
20	A	1413	1371	6.38
21	A	1388	1346	6.64
22	A	1383	1342	5.16
23	A	1292	1253	7.06
24	A	1291	1253	5.86
25	A	1265	1227	12.12
26	A	1209	1173	18.10
27	A	1134	1100	2.72
28	A	1042	1010	0.08
29	A	1036	1005	0.86
30	A	955	926	0.67
31	A	953	924	0.01
32	A	938	909	0.16
33	A	932	904	0.74
34	A	874	848	2.84
35	A	869	843	4.31
36	A	762	739	4.37
37	A	691	670	0.38
38	A	454	440	1.54
39	A	414	402	0.00
40	A	392	380	0.14
41	A	333	323	0.07
42	A	314	305	0.35
43	A	273	265	0.01
44	A	263	255	0.07
45	A	214	207	0.06
46	A	199	193	1.43
47	A	136	132	4.27

Unscaled Zero Point Vibrational Energy (zpe) 34578.8 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 33541.4 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/cc-pVDZ

A	B	C
0.14349	0.05604	0.05565

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.676	0.429	0.000
C2	1.191	1.883	0.000
H3	2.294	1.903	0.000
S4	-1.679	-1.171	0.000
H5	-2.953	-0.701	0.000
C6	-0.868	0.501	0.000
C7	1.191	-0.289	1.262
C8	1.191	-0.289	-1.262
H9	-1.211	1.046	0.893
H10	-1.211	1.046	-0.893
H11	2.294	-0.289	1.282
H12	2.294	-0.289	-1.282
H13	0.853	-1.336	1.303
H14	0.853	-1.336	-1.303
H15	0.837	0.213	2.177
H16	0.837	0.213	-2.177
H17	0.845	2.432	-0.892
H18	0.845	2.432	0.892

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5425	2.1884	2.8477	3.8009	1.5461	1.5401	1.5401	2.1775	2.1775	2.1850	2.1850	2.2006	2.2006	2.1940	2.1940	2.1990	2.1990
C2	1.5425		1.1024	4.1915	4.8837	2.4802	2.5114	2.5114	2.6963	2.6963	2.7520	2.7520	3.4886	3.4886	2.7669	2.7669	1.1027	1.1027
H3	2.1884	1.1024		5.0236	5.8571	3.4587	2.7587	2.7587	3.7170	3.7170	2.5392	2.5392	3.7765	3.7765	3.1177	3.1177	1.7809	1.7809
S4	2.8477	4.1915	5.0236		1.3575	1.8586	3.2576	3.2576	2.4360	2.4360	4.2671	4.2671	2.8529	2.8529	3.6040	3.6040	4.4892	4.4892
H5	3.8009	4.8837	5.8571	1.3575		2.4063	4.3516	4.3516	2.6235	2.6235	5.4166	5.4166	4.0727	4.0727	4.4652	4.4652	5.0036	5.0036
C6	1.5461	2.4802	3.4587	1.8586	2.4063		2.5410	2.5410	1.1011	1.1011	3.5020	3.5020	2.8344	2.8344	2.7805	2.7805	2.7313	2.7313
C7	1.5401	2.5114	2.7587	3.2576	4.3516	2.5410		2.5232	2.7734	3.4924	1.1024	2.7722	1.1010	2.7906	1.1028	3.4935	3.4867	2.7673
C8	1.5401	2.5114	2.7587	3.2576	4.3516	2.5410	2.5232		3.4924	2.7734	2.7722	1.1024	2.7906	1.1010	3.4935	1.1028	2.7673	3.4867
H9	2.1775	2.6963	3.7170	2.4360	2.6235	1.1011	2.7734	3.4924		1.7857	3.7708	4.3356	3.1788	3.8416	2.5573	3.7837	3.0552	2.4800
H10	2.1775	2.6963	3.7170	2.4360	2.6235	1.1011	3.4924	2.7734	1.7857		4.3356	3.7708	3.8416	3.1788	3.7837	2.5573	2.4800	3.0552
H11	2.1850	2.7520	2.5392	4.2671	5.4166	3.5020	1.1024	2.7722	3.7708	4.3356		2.5642	1.7809	3.1390	1.7820	3.7871	3.7713	3.1066
H12	2.1850	2.7520	2.5392	4.2671	5.4166	3.5020	2.7722	1.1024	4.3356	3.7708	2.5642		3.1390	1.7809	3.7871	1.7820	3.1066	3.7713
H13	2.2006	3.4886	3.7765	2.8529	4.0727	2.8344	1.1010	2.7906	3.1788	3.8416	1.7809	3.1390		2.6059	1.7785	3.8094	4.3601	3.7899
H14	2.2006	3.4886	3.7765	2.8529	4.0727	2.8344	2.7906	1.1010	3.8416	3.1788	3.1390	1.7809	2.6059		3.8094	1.7785	3.7899	4.3601
H15	2.1940	2.7669	3.1177	3.6040	4.4652	2.7805	1.1028	3.4935	2.5573	3.7837	1.7820	3.7871	1.7785	3.8094		4.3549	3.7872	2.5646
H16	2.1940	2.7669	3.1177	3.6040	4.4652	2.7805	3.4935	1.1028	3.7837	2.5573	3.7871	1.7820	3.8094	1.7785	4.3549		2.5646	3.7872
H17	2.1990	1.1027	1.7809	4.4892	5.0036	2.7313	3.4867	2.7673	3.0552	2.4800	3.7713	3.1066	4.3601	3.7899	3.7872	2.5646		1.7831
H18	2.1990	1.1027	1.7809	4.4892	5.0036	2.7313	2.7673	3.4867	2.4800	3.0552	3.1066	3.7713	3.7899	4.3601	2.5646	3.7872	1.7831

picture of 1-Propanethiol, 2,2-dimethyl- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	110.564	C1	C2	H17	111.381
C1	C2	H18	111.381	C1	C6	S4	113.210
C1	C6	H9	109.538	C1	C6	H10	109.538
C1	C7	H11	110.464	C1	C7	H13	111.783
C1	C7	H15	111.152	C1	C8	H12	110.464
C1	C8	H14	111.783	C1	C8	H16	111.152
C2	C1	C6	106.839	C2	C1	C7	109.115
C2	C1	C8	109.115	H3	C2	H17	107.727
H3	C2	H18	107.727	S4	C6	H9	108.037
S4	C6	H10	108.037	H5	S4	C6	95.609
C6	C1	C7	110.844	C6	C1	C8	110.844
C7	C1	C8	110.005	H9	C6	H10	108.355
H11	C7	H13	107.845	H11	C7	H15	107.820
H12	C8	H14	107.845	H12	C8	H16	107.820
H13	C7	H15	107.613	H14	C8	H16	107.613
H17	C2	H18	107.900

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.310
2	C	0.060
3	H	0.012
4	S	-0.103
5	H	0.067
6	C	-0.028
7	C	0.067
8	C	0.065
9	H	0.036
10	H	0.036
11	H	0.009
12	H	0.010
13	H	0.023
14	H	0.023
15	H	0.008
16	H	0.009
17	H	0.009
18	H	0.009

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

	x	y	z	Total
	0.882	1.186	-0.011	1.478
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.707	-2.910	-0.083
y	-2.910	-46.356	0.012
z	-0.083	0.012	-48.982

Traceless
	x	y	z
x	-0.038	-2.910	-0.083
y	-2.910	1.988	0.012
z	-0.083	0.012	-1.950

Polar
3z²-r²	-3.901
x²-y²	-1.351
xy	-2.910
xz	-0.083
yz	0.012

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

	x	y	z
x	12.814	-0.015	-0.032
y	-0.015	10.370	-0.007
z	-0.032	-0.007	9.509

<r²> (average value of r²) Å²

<r²>	246.717
(<r²>)^1/2	15.707

	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 C5H12S (1-Propanethiol, 2,2-dimethyl-)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 ()

All results from a given calculation for C₅H₁₂S (1-Propanethiol, 2,2-dimethyl-)