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 wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-554.107791
Energy at 298.15K
HF Energy	-554.107791
Nuclear repulsion energy	198.401405

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3129	8.49
2	A	3201	3049	4.64
3	A	3184	3033	6.58
4	A	1705	1624	5.92
5	A	1440	1372	10.43
6	A	1343	1279	0.39
7	A	1081	1030	0.49
8	A	973	927	0.00
9	A	916	873	0.00
10	A	741	705	0.21
11	A	614	585	0.00
12	A	413	394	1.07
13	A	180	171	0.17
14	A	120i	114i	0.00
15	B	3285	3129	1.08
16	B	3201	3049	2.56
17	B	3185	3034	0.18
18	B	1680	1600	175.56
19	B	1433	1365	8.82
20	B	1298	1237	12.69
21	B	1045	996	31.06
22	B	984	937	40.51
23	B	917	874	121.38
24	B	750	714	47.06
25	B	559	533	29.17
26	B	393	374	3.00
27	B	70i	66i	0.06

Unscaled Zero Point Vibrational Energy (zpe) 18807.0 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 17915.6 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 wB97X-D/cc-pVDZ

A	B	C
0.63548	0.06604	0.05982

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.629
C2	0.008	1.363	-0.493
C3	-0.008	-1.363	-0.493
C4	0.000	2.639	-0.104
C5	0.000	-2.639	-0.104
H6	0.024	1.094	-1.547
H7	-0.024	-1.094	-1.547
H8	-0.036	3.432	-0.843
H9	0.003	2.934	0.942
H10	0.036	-3.432	-0.843
H11	-0.003	-2.934	0.942

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7649	1.7649	2.7387	2.7387	2.4358	2.4358	3.7343	2.9510	3.7343	2.9510
C2	1.7649		2.7255	1.3343	4.0206	1.0881	2.6741	2.0991	2.1281	4.8075	4.5303
C3	1.7649	2.7255		4.0206	1.3343	2.6741	1.0881	4.8075	4.5303	2.0991	2.1281
C4	2.7387	1.3343	4.0206		5.2779	2.1143	4.0029	1.0847	1.0865	6.1159	5.6705
C5	2.7387	4.0206	1.3343	5.2779		4.0029	2.1143	6.1159	5.6705	1.0847	1.0865
H6	2.4358	1.0881	2.6741	2.1143	4.0029		2.1895	2.4421	3.0955	4.5810	4.7359
H7	2.4358	2.6741	1.0881	4.0029	2.1143	2.1895		4.5810	4.7359	2.4421	3.0955
H8	3.7343	2.0991	4.8075	1.0847	6.1159	2.4421	4.5810		1.8533	6.8644	6.6118
H9	2.9510	2.1281	4.5303	1.0865	5.6705	3.0955	4.7359	1.8533		6.6118	5.8686
H10	3.7343	4.8075	2.0991	6.1159	1.0847	4.5810	2.4421	6.8644	6.6118		1.8533
H11	2.9510	4.5303	2.1281	5.6705	1.0865	4.7359	3.0955	6.6118	5.8686	1.8533

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	123.577	S1	C2	H6	115.183
S1	C3	C5	123.577	S1	C3	H7	115.183
C2	S1	C3	101.091	C2	C4	H8	120.043
C2	C4	H9	122.736	C3	C5	H10	120.043
C3	C5	H11	122.736	C4	C2	H6	121.240
C5	C3	H7	121.240	H8	C4	H9	117.201
H10	C5	H11	117.201

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	-0.084
2	C	-0.214
3	C	-0.214
4	C	-0.231
5	C	-0.231
6	H	0.165
7	H	0.165
8	H	0.163
9	H	0.160
10	H	0.163
11	H	0.160

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	-1.231	1.231
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.078	-0.013	0.000
y	-0.013	-33.341	0.000
z	0.000	0.000	-35.270

Traceless
	x	y	z
x	-8.772	-0.013	0.000
y	-0.013	5.833	0.000
z	0.000	0.000	2.939

Polar
3z²-r²	5.879
x²-y²	-9.737
xy	-0.013
xz	0.000
yz	0.000

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

	x	y	z
x	6.303	-0.009	0.000
y	-0.009	17.282	0.000
z	0.000	0.000	8.086

<r²> (average value of r²) Å²

<r²>	189.569
(<r²>)^1/2	13.768

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-554.123266
Energy at 298.15K	-554.128782
HF Energy	-554.123266
Nuclear repulsion energy	201.432873

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3119	3.24
2	A	3273	3118	4.07
3	A	3201	3049	3.32
4	A	3188	3037	4.69
5	A	3171	3020	0.97
6	A	3168	3018	1.45
7	A	1695	1615	43.63
8	A	1689	1609	28.52
9	A	1418	1350	5.24
10	A	1407	1341	3.82
11	A	1304	1242	2.68
12	A	1288	1227	9.63
13	A	1062	1011	11.00
14	A	1036	987	7.94
15	A	1007	959	26.65
16	A	992	945	28.80
17	A	944	899	29.64
18	A	905	862	36.70
19	A	758	722	13.77
20	A	711	678	4.93
21	A	630	600	14.36
22	A	606	577	11.59
23	A	470	448	0.37
24	A	374	356	0.61
25	A	237	226	0.90
26	A	148	141	4.06
27	A	85	81	1.37

Unscaled Zero Point Vibrational Energy (zpe) 19019.1 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 18117.6 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 wB97X-D/cc-pVDZ

A	B	C
0.26150	0.09200	0.07070

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.020	-0.974	0.008
C2	1.084	0.395	0.354
C3	-1.571	-0.206	-0.021
C4	2.281	0.542	-0.214
C5	-1.846	1.095	-0.132
H6	0.727	1.078	1.133
H7	-2.370	-0.947	0.067
H8	2.951	1.341	0.110
H9	2.635	-0.133	-0.997
H10	-1.068	1.852	-0.250
H11	-2.884	1.434	-0.112

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7684	1.7666	2.7313	2.7901	2.4444	2.3911	3.7366	2.9246	3.0394	3.7742
C2	1.7684		2.7479	1.3331	3.0523	1.0953	3.7172	2.1070	2.1233	2.6688	4.1284
C3	1.7666	2.7479		3.9286	1.3344	2.8735	1.0940	4.7807	4.3175	2.1307	2.1026
C4	2.7313	1.3331	3.9286		4.1657	2.1252	4.8921	1.0921	1.0925	3.5971	5.2429
C5	2.7901	3.0523	1.3344	4.1657		2.8673	2.1177	4.8098	4.7261	1.0922	1.0915
H6	2.4444	1.0953	2.8735	2.1252	2.8673		3.8506	2.4619	3.1050	2.3945	3.8358
H7	2.3911	3.7172	1.0940	4.8921	2.1177	3.8506		5.7925	5.1811	3.1035	2.4422
H8	3.7366	2.1070	4.7807	1.0921	4.8098	2.4619	5.7925		1.8709	4.0674	5.8398
H9	2.9246	2.1233	4.3175	1.0925	4.7261	3.1050	5.1811	1.8709		4.2673	5.8045
H10	3.0394	2.6688	2.1307	3.5971	1.0922	2.3945	3.1035	4.0674	4.2673		1.8685
H11	3.7742	4.1284	2.1026	5.2429	1.0915	3.8358	2.4422	5.8398	5.8045	1.8685

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	122.826	S1	C2	H6	115.180
S1	C3	C5	127.693	S1	C3	H7	111.229
C2	S1	C3	102.033	C2	C4	H8	120.308
C2	C4	H9	121.864	C3	C5	H10	122.508
C3	C5	H11	119.826	C4	C2	H6	121.820
C5	C3	H7	121.078	H8	C4	H9	117.820
H10	C5	H11	117.665

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.066
2	C	-0.185
3	C	-0.168
4	C	-0.013
5	C	-0.033
6	H	0.061
7	H	0.062
8	H	0.056
9	H	0.054
10	H	0.048
11	H	0.051

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

	x	y	z	Total
	-0.064	0.982	0.192	1.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.680	1.609	-0.686
y	1.609	-37.038	1.142
z	-0.686	1.142	-40.197

Traceless
	x	y	z
x	5.938	1.609	-0.686
y	1.609	-0.600	1.142
z	-0.686	1.142	-5.338

Polar
3z²-r²	-10.677
x²-y²	4.359
xy	1.609
xz	-0.686
yz	1.142

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

	x	y	z
x	13.006	-0.031	-0.752
y	-0.031	9.168	0.293
z	-0.752	0.293	4.911

<r²> (average value of r²) Å²

<r²>	165.876
(<r²>)^1/2	12.879

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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