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 LSDA/cc-pVDZ

	hartrees
Energy at 0K	-552.239726
Energy at 298.15K	-552.244704
Nuclear repulsion energy	198.925493

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3161	0.73
2	A	3094	3060	0.00
3	A	3078	3044	5.64
4	A	1651	1633	4.24
5	A	1330	1316	7.33
6	A	1224	1210	1.49
7	A	1003	992	1.80
8	A	921	911	0.00
9	A	825	816	0.00
10	A	723	715	0.13
11	A	600	594	0.00
12	A	404	399	0.80
13	A	168	166	0.22
14	A	84	83	0.00
15	A	3197	3162	0.17
16	A	3095	3061	0.93
17	A	3084	3050	2.80
18	A	1624	1606	184.91
19	A	1327	1312	0.19
20	A	1197	1184	10.69
21	A	974	963	39.09
22	A	931	921	46.84
23	A	826	817	72.64
24	A	748	740	37.13
25	A	532	526	23.78
26	A	371	367	4.68
27	A	46	46	0.18

Unscaled Zero Point Vibrational Energy (zpe) 18125.6 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 17926.2 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 LSDA/cc-pVDZ

A	B	C
0.63493	0.06671	0.06037

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.626
C2	0.000	1.347	-0.485
C3	0.000	-1.347	-0.485
C4	0.000	2.630	-0.107
C5	0.000	-2.630	-0.107
H6	0.000	1.054	-1.551
H7	-0.000	-1.054	-1.551
H8	0.000	3.425	-0.866
H9	-0.000	2.929	0.953
H10	-0.000	-3.425	-0.866
H11	0.000	-2.929	0.953

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7459	1.7459	2.7301	2.7301	2.4192	2.4192	3.7362	2.9470	3.7362	2.9470
C2	1.7459		2.6935	1.3374	3.9944	1.1056	2.6273	2.1131	2.1378	4.7871	4.5109
C3	1.7459	2.6935		3.9944	1.3374	2.6273	1.1056	4.7871	4.5109	2.1131	2.1378
C4	2.7301	1.3374	3.9944		5.2595	2.1370	3.9571	1.0996	1.1015	6.1023	5.6588
C5	2.7301	3.9944	1.3374	5.2595		3.9571	2.1370	6.1023	5.6588	1.0996	1.1015
H6	2.4192	1.1056	2.6273	2.1370	3.9571		2.1088	2.4676	3.1279	4.5316	4.7050
H7	2.4192	2.6273	1.1056	3.9571	2.1370	2.1088		4.5316	4.7050	2.4676	3.1279
H8	3.7362	2.1131	4.7871	1.0996	6.1023	2.4676	4.5316		1.8858	6.8502	6.6093
H9	2.9470	2.1378	4.5109	1.1015	5.6588	3.1279	4.7050	1.8858		6.6093	5.8576
H10	3.7362	4.7871	2.1131	6.1023	1.0996	4.5316	2.4676	6.8502	6.6093		1.8858
H11	2.9470	4.5109	2.1378	5.6588	1.1015	4.7050	3.1279	6.6093	5.8576	1.8858

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	124.075	S1	C2	H6	114.189
S1	C3	C5	124.075	S1	C3	H7	114.189
C2	S1	C3	100.959	C2	C4	H8	119.925
C2	C4	H9	122.159	C3	C5	H10	119.925
C3	C5	H11	122.159	C4	C2	H6	121.737
C5	C3	H7	121.737	H8	C4	H9	117.916
H10	C5	H11	117.916

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.133
2	C	-0.186
3	C	-0.186
4	C	-0.081
5	C	-0.081
6	H	0.065
7	H	0.065
8	H	0.071
9	H	0.064
10	H	0.071
11	H	0.064

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	-0.978	0.978
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.982	0.000	0.000
y	0.000	-33.989	0.000
z	0.000	0.000	-34.936

Traceless
	x	y	z
x	-7.520	0.000	0.000
y	0.000	4.470	0.000
z	0.000	0.000	3.049

Polar
3z²-r²	6.099
x²-y²	-7.993
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	3.842	0.000	0.000
y	0.000	17.811	0.000
z	0.000	0.000	8.116

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-552.240905
Energy at 298.15K	-552.246264
HF Energy	-552.240905
Nuclear repulsion energy	202.429427

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3157	0.68
2	A	3191	3156	0.50
3	A	3112	3078	0.54
4	A	3090	3056	0.31
5	A	3086	3052	1.59
6	A	3074	3040	2.18
7	A	1637	1619	53.35
8	A	1625	1607	40.39
9	A	1327	1313	3.41
10	A	1323	1309	8.02
11	A	1222	1209	0.67
12	A	1204	1191	6.92
13	A	1002	991	15.05
14	A	971	960	13.38
15	A	944	934	20.70
16	A	926	916	35.70
17	A	859	850	31.75
18	A	825	816	39.36
19	A	745	736	13.22
20	A	705	697	4.80
21	A	602	596	9.95
22	A	585	579	16.53
23	A	458	453	0.57
24	A	355	351	0.51
25	A	225	223	0.80
26	A	167	165	4.06
27	A	90	89	0.63

Unscaled Zero Point Vibrational Energy (zpe) 18270.5 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 18069.5 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 LSDA/cc-pVDZ

A	B	C
0.26998	0.09273	0.07101

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.024	-0.962	0.009
C2	1.049	0.424	0.295
C3	-1.560	-0.224	-0.010
C4	2.298	0.522	-0.173
C5	-1.845	1.079	-0.132
H6	0.607	1.183	0.968
H7	-2.356	-0.980	0.109
H8	2.942	1.360	0.137
H9	2.721	-0.231	-0.858
H10	-1.059	1.835	-0.290
H11	-2.890	1.420	-0.088

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7468	1.7475	2.7213	2.7703	2.4208	2.3824	3.7305	2.9255	3.0135	3.7644
C2	1.7468		2.7057	1.3377	2.9979	1.1066	3.6878	2.1174	2.1338	2.6035	4.0810
C3	1.7475	2.7057		3.9334	1.3390	2.7631	1.1038	4.7746	4.3645	2.1374	2.1158
C4	2.7213	1.3377	3.9334		4.1808	2.1443	4.8988	1.1008	1.1018	3.6070	5.2661
C5	2.7703	2.9979	1.3390	4.1808		2.6901	2.1343	4.8024	4.8050	1.1019	1.1001
H6	2.4208	1.1066	2.7631	2.1443	2.6901		3.7681	2.4842	3.1304	2.1877	3.6610
H7	2.3824	3.6878	1.1038	4.8988	2.1343	3.7681		5.7914	5.2224	3.1244	2.4659
H8	3.7305	2.1174	4.7746	1.1008	4.8024	2.4842	5.7914		1.8885	4.0514	5.8361
H9	2.9255	2.1338	4.3645	1.1018	4.8050	3.1304	5.2224	1.8885		4.3447	5.8990
H10	3.0135	2.6035	2.1374	3.6070	1.1019	2.1877	3.1244	4.0514	4.3447		1.8880
H11	3.7644	4.0810	2.1158	5.2661	1.1001	3.6610	2.4659	5.8361	5.8990	1.8880

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	123.282	S1	C2	H6	114.192
S1	C3	C5	127.174	S1	C3	H7	111.338
C2	S1	C3	101.482	C2	C4	H8	120.221
C2	C4	H9	121.720	C3	C5	H10	121.939
C3	C5	H11	120.008	C4	C2	H6	122.351
C5	C3	H7	121.485	H8	C4	H9	118.052
H10	C5	H11	118.050

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.105
2	C	-0.197
3	C	-0.190
4	C	-0.066
5	C	-0.075
6	H	0.077
7	H	0.077
8	H	0.071
9	H	0.067
10	H	0.064
11	H	0.065

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

	x	y	z	Total
	-0.133	0.694	0.196	0.733
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.217	1.430	-0.741
y	1.430	-36.684	1.046
z	-0.741	1.046	-40.642

Traceless
	x	y	z
x	5.446	1.430	-0.741
y	1.430	0.246	1.046
z	-0.741	1.046	-5.691

Polar
3z²-r²	-11.383
x²-y²	3.467
xy	1.430
xz	-0.741
yz	1.046

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

	x	y	z
x	14.222	-0.094	-0.645
y	-0.094	9.433	0.320
z	-0.645	0.320	4.729

<r²> (average value of r²) Å²

<r²>	164.831
(<r²>)^1/2	12.839

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

using model chemistry: LSDA/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: LSDA/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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