CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A
1	2	yes	C1	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-554.172624
Energy at 298.15K	-554.177691
Nuclear repulsion energy	198.342313

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3141	6.41
2	A	3200	3067	4.05
3	A	3178	3045	3.06
4	A	1680	1610	5.38
5	A	1416	1357	9.05
6	A	1305	1251	0.24
7	A	1055	1011	0.15
8	A	975	934	0.00
9	A	911	873	0.00
10	A	731	700	0.62
11	A	623	597	0.00
12	A	408	391	0.53
13	A	174	167	0.17
14	A	60	57	0.00
15	A	3278	3141	0.43
16	A	3202	3068	1.33
17	A	3178	3046	0.02
18	A	1656	1587	186.25
19	A	1410	1351	6.71
20	A	1272	1219	14.34
21	A	1022	979	28.23
22	A	980	939	44.46
23	A	912	874	82.09
24	A	748	717	47.50
25	A	561	537	25.54
26	A	388	372	4.92
27	A	19	18	0.04

Unscaled Zero Point Vibrational Energy (zpe) 18809.7 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 18025.4 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.63892	0.06596	0.05979

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.622
C2	0.000	1.364	-0.491
C3	0.000	-1.364	-0.491
C4	0.001	2.641	-0.099
C5	-0.001	-2.641	-0.099
H6	-0.001	1.096	-1.548
H7	0.001	-1.096	-1.548
H8	0.000	3.437	-0.841
H9	0.002	2.931	0.950
H10	-0.000	-3.437	-0.841
H11	-0.002	-2.931	0.950

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7609	1.7609	2.7374	2.7374	2.4316	2.4316	3.7352	2.9492	3.7352	2.9492
C2	1.7609		2.7287	1.3350	4.0241	1.0910	2.6778	2.1017	2.1287	4.8138	4.5306
C3	1.7609	2.7287		4.0241	1.3350	2.6778	1.0910	4.8138	4.5306	2.1017	2.1287
C4	2.7374	1.3350	4.0241		5.2813	2.1181	4.0076	1.0879	1.0890	6.1225	5.6695
C5	2.7374	4.0241	1.3350	5.2813		4.0076	2.1181	6.1225	5.6695	1.0879	1.0890
H6	2.4316	1.0910	2.6778	2.1181	4.0076		2.1917	2.4455	3.1001	4.5875	4.7390
H7	2.4316	2.6778	1.0910	4.0076	2.1181	2.1917		4.5875	4.7390	2.4455	3.1001
H8	3.7352	2.1017	4.8138	1.0879	6.1225	2.4455	4.5875		1.8611	6.8735	6.6147
H9	2.9492	2.1287	4.5306	1.0890	5.6695	3.1001	4.7390	1.8611		6.6147	5.8618
H10	3.7352	4.8138	2.1017	6.1225	1.0879	4.5875	2.4455	6.8735	6.6147		1.8611
H11	2.9492	4.5306	2.1287	5.6695	1.0890	4.7390	3.1001	6.6147	5.8618	1.8611

picture of Divinyl sulfide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	123.728	S1	C2	H6	114.964
S1	C3	C5	123.728	S1	C3	H7	114.964
C2	S1	C3	101.578	C2	C4	H8	119.976
C2	C4	H9	122.519	C3	C5	H10	119.976
C3	C5	H11	122.519	C4	C2	H6	121.308
C5	C3	H7	121.308	H8	C4	H9	117.505
H10	C5	H11	117.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.310
2	C	0.623
3	C	0.623
4	C	0.613
5	C	0.613
6	H	-0.683
7	H	-0.683
8	H	-0.336
9	H	-0.373
10	H	-0.336
11	H	-0.373

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

	x	y	z	Total
	0.000	0.000	-1.112	1.112
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.865	0.001	0.000
y	0.001	-33.851	0.000
z	0.000	0.000	-35.228

Traceless
	x	y	z
x	-8.326	0.001	0.000
y	0.001	5.195	0.000
z	0.000	0.000	3.131

Polar
3z²-r²	6.261
x²-y²	-9.014
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	7.269	0.004	0.000
y	0.004	18.547	0.000
z	0.000	0.000	9.013

<r²> (average value of r²) Å²

<r²>	189.744
(<r²>)^1/2	13.775

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-554.173189
Energy at 298.15K	-554.178677
HF Energy	-554.173189
Nuclear repulsion energy	201.603679

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3141	4.91
2	A	3275	3138	3.40
3	A	3208	3074	2.50
4	A	3194	3061	3.98
5	A	3179	3046	0.97
6	A	3173	3041	1.31
7	A	1671	1602	54.90
8	A	1662	1593	44.22
9	A	1415	1356	5.33
10	A	1411	1352	6.04
11	A	1297	1243	1.95
12	A	1280	1226	7.80
13	A	1053	1010	11.34
14	A	1025	982	10.05
15	A	993	952	24.80
16	A	982	941	31.12
17	A	944	904	33.77
18	A	909	871	44.69
19	A	752	721	16.95
20	A	705	676	5.31
21	A	627	601	14.88
22	A	608	583	16.20
23	A	464	445	0.46
24	A	366	350	0.56
25	A	220	211	0.85
26	A	151	145	4.19
27	A	88	84	1.17

Unscaled Zero Point Vibrational Energy (zpe) 18963.7 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 18172.9 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.26710	0.09118	0.07036

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.025	-0.963	0.010
C2	1.081	0.410	0.334
C3	-1.569	-0.216	-0.018
C4	2.297	0.533	-0.203
C5	-1.868	1.081	-0.131
H6	0.703	1.115	1.077
H7	-2.355	-0.969	0.071
H8	2.958	1.339	0.112
H9	2.671	-0.165	-0.951
H10	-1.110	1.852	-0.253
H11	-2.909	1.399	-0.112

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7624	1.7607	2.7290	2.7898	2.4324	2.3801	3.7303	2.9268	3.0465	3.7690
C2	1.7624		2.7460	1.3348	3.0602	1.0918	3.7113	2.1061	2.1235	2.6874	4.1350
C3	1.7607	2.7460		3.9427	1.3361	2.8522	1.0911	4.7890	4.3423	2.1316	2.1010
C4	2.7290	1.3348	3.9427		4.2019	2.1254	4.8956	1.0891	1.0890	3.6536	5.2786
C5	2.7898	3.0602	1.3361	4.2019		2.8409	2.1163	4.8396	4.7782	1.0883	1.0886
H6	2.4324	1.0918	2.8522	2.1254	2.8409		3.8345	2.4629	3.1020	2.3655	3.8131
H7	2.3801	3.7113	1.0911	4.8956	2.1163	3.8345		5.7925	5.1913	3.0999	2.4391
H8	3.7303	2.1061	4.7890	1.0891	4.8396	2.4629	5.7925		1.8636	4.1165	5.8719
H9	2.9268	2.1235	4.3423	1.0890	4.7782	3.1020	5.1913	1.8636		4.3416	5.8558
H10	3.0465	2.6874	2.1316	3.6536	1.0883	2.3655	3.0999	4.1165	4.3416		1.8606
H11	3.7690	4.1350	2.1010	5.2786	1.0886	3.8131	2.4391	5.8719	5.8558	1.8606

picture of Divinyl sulfide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	122.956	S1	C2	H6	114.866
S1	C3	C5	128.015	S1	C3	H7	110.958
C2	S1	C3	102.418	C2	C4	H8	120.316
C2	C4	H9	122.023	C3	C5	H10	122.768
C3	C5	H11	119.766	C4	C2	H6	121.974
C5	C3	H7	121.026	H8	C4	H9	117.655
H10	C5	H11	117.464

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.303
2	C	0.642
3	C	0.665
4	C	0.485
5	C	0.405
6	H	-0.525
7	H	-0.521
8	H	-0.338
9	H	-0.344
10	H	-0.406
11	H	-0.366

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

	x	y	z	Total
	-0.058	0.942	0.148	0.956
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.243	1.661	-0.705
y	1.661	-37.461	1.222
z	-0.705	1.222	-41.065

Traceless
	x	y	z
x	6.020	1.661	-0.705
y	1.661	-0.307	1.222
z	-0.705	1.222	-5.713

Polar
3z²-r²	-11.425
x²-y²	4.218
xy	1.661
xz	-0.705
yz	1.222

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

	x	y	z
x	14.984	-0.270	-0.450
y	-0.270	10.811	0.014
z	-0.450	0.014	7.759

<r²> (average value of r²) Å²

<r²>	166.710
(<r²>)^1/2	12.912

All results from a given calculation for CH₂CHSCHCH₂ (Divinyl sulfide)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

	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 CH2CHSCHCH2 (Divinyl sulfide)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

All results from a given calculation for CH₂CHSCHCH₂ (Divinyl sulfide)