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 BLYP/6-31+G**

	hartrees
Energy at 0K	-554.087802
Energy at 298.15K	-554.093464
Nuclear repulsion energy	195.985628

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3152	14.01
2	A	3094	3078	5.53
3	A	3082	3066	8.45
4	A	1603	1594	6.67
5	A	1389	1381	11.38
6	A	1283	1276	0.25
7	A	1033	1028	0.69
8	A	929	924	0.00
9	A	839	835	0.00
10	A	683	680	0.40
11	A	590	587	0.00
12	A	391	389	1.02
13	A	171	170	0.19
14	A	3169	3152	0.72
15	A	3094	3077	1.69
16	A	3082	3066	0.32
17	A	1580	1571	184.90
18	A	1380	1372	25.90
19	A	1249	1243	11.95
20	A	1004	999	30.49
21	A	938	933	59.48
22	A	841	836	84.98
23	A	687	683	51.76
24	A	529	526	30.51
25	A	380	378	4.31
26	A	12	12	0.11

Unscaled Zero Point Vibrational Energy (zpe) 18100.0 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 18004.1 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 BLYP/6-31+G**

A	B	C
0.59362	0.06466	0.05888

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.652
C2	0.000	1.382	-0.483
C3	0.000	-1.382	-0.483
C4	0.361	2.635	-0.138
C5	-0.361	-2.635	-0.138
H6	-0.370	1.152	-1.487
H7	0.370	-1.152	-1.487
H8	0.278	3.447	-0.863
H9	0.729	2.888	0.859
H10	-0.278	-3.447	-0.863
H11	-0.729	-2.888	0.859

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7886	1.7886	2.7744	2.7744	2.4578	2.4578	3.7760	2.9862	3.7760	2.9862
C2	1.7886		2.7641	1.3486	4.0478	1.0947	2.7503	2.1183	2.1454	4.8523	4.5355
C3	1.7886	2.7641		4.0478	1.3486	2.7503	1.0947	4.8523	4.5355	2.1183	2.1454
C4	2.7744	1.3486	4.0478		5.3189	2.1341	4.0196	1.0922	1.0930	6.1585	5.7174
C5	2.7744	4.0478	1.3486	5.3189		4.0196	2.1341	6.1585	5.7174	1.0922	1.0930
H6	2.4578	1.0947	2.7503	2.1341	4.0196		2.4187	2.4656	3.1195	4.6419	4.6859
H7	2.4578	2.7503	1.0947	4.0196	2.1341	2.4187		4.6419	4.6859	2.4656	3.1195
H8	3.7760	2.1183	4.8523	1.0922	6.1585	2.4656	4.6419		1.8664	6.9170	6.6425
H9	2.9862	2.1454	4.5355	1.0930	5.7174	3.1195	4.6859	1.8664		6.6425	5.9580
H10	3.7760	4.8523	2.1183	6.1585	1.0922	4.6419	2.4656	6.9170	6.6425		1.8664
H11	2.9862	4.5355	2.1454	5.7174	1.0930	4.6859	3.1195	6.6425	5.9580	1.8664

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	123.735	S1	C2	H6	114.814
S1	C3	C5	123.735	S1	C3	H7	114.814
C2	S1	C3	101.191	C2	C4	H8	120.052
C2	C4	H9	122.626	C3	C5	H10	120.052
C3	C5	H11	122.626	C4	C2	H6	121.379
C5	C3	H7	121.379	H8	C4	H9	117.317
H10	C5	H11	117.317

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	S	-0.054
2	C	-0.090
3	C	-0.090
4	C	-0.304
5	C	-0.304
6	H	0.146
7	H	0.146
8	H	0.139
9	H	0.136
10	H	0.139
11	H	0.136

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

	x	y	z	Total
	0.000	1.054	0.000	1.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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>	194.617
(<r²>)^1/2	13.951

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-554.088296
Energy at 298.15K	-554.093550
HF Energy	-554.088296
Nuclear repulsion energy	198.946391

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3153	8.90
2	A	3165	3148	7.43
3	A	3101	3085	4.16
4	A	3090	3074	6.54
5	A	3084	3067	1.75
6	A	3077	3060	3.02
7	A	1593	1584	59.04
8	A	1583	1574	41.62
9	A	1386	1379	8.07
10	A	1381	1374	10.64
11	A	1270	1264	1.32
12	A	1256	1250	8.53
13	A	1028	1023	15.39
14	A	1004	999	7.20
15	A	953	948	27.66
16	A	941	936	39.32
17	A	876	871	36.79
18	A	842	838	43.47
19	A	695	691	18.85
20	A	651	647	5.37
21	A	598	595	15.11
22	A	579	576	18.79
23	A	452	449	0.68
24	A	353	352	0.66
25	A	206	205	0.72
26	A	146	146	3.95
27	A	88	88	1.12

Unscaled Zero Point Vibrational Energy (zpe) 18284.1 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 18187.2 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 BLYP/6-31+G**

A	B	C
0.26554	0.08745	0.06792

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.030	-0.967	0.009
C2	1.106	0.425	0.324
C3	-1.595	-0.224	-0.011
C4	2.344	0.536	-0.197
C5	-1.924	1.079	-0.133
H6	0.719	1.148	1.050
H7	-2.367	-0.993	0.096
H8	3.005	1.346	0.122
H9	2.737	-0.173	-0.931
H10	-1.185	1.871	-0.270
H11	-2.975	1.377	-0.102

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7869	1.7866	2.7668	2.8332	2.4558	2.3984	3.7697	2.9727	3.0994	3.8129
C2	1.7869		2.7972	1.3484	3.1335	1.0953	3.7573	2.1205	2.1429	2.7734	4.2121
C3	1.7866	2.7972		4.0156	1.3498	2.8912	1.0947	4.8616	4.4279	2.1499	2.1161
C4	2.7668	1.3484	4.0156		4.3036	2.1386	4.9611	1.0930	1.0929	3.7740	5.3863
C5	2.8332	3.1335	1.3498	4.3036		2.8968	2.1309	4.9429	4.8917	1.0918	1.0926
H6	2.4558	1.0953	2.8912	2.1386	2.8968		3.8743	2.4755	3.1211	2.4271	3.8762
H7	2.3984	3.7573	1.0947	4.9611	2.1309	3.8743		5.8584	5.2694	3.1191	2.4548
H8	3.7697	2.1205	4.8616	1.0930	4.9429	2.4755	5.8584		1.8674	4.2405	5.9840
H9	2.9727	2.1429	4.4279	1.0929	4.8917	3.1211	5.2694	1.8674		4.4712	5.9760
H10	3.0994	2.7734	2.1499	3.7740	1.0918	2.4271	3.1191	4.2405	4.4712		1.8644
H11	3.8129	4.2121	2.1161	5.3863	1.0926	3.8762	2.4548	5.9840	5.9760	1.8644

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	123.273	S1	C2	H6	114.739
S1	C3	C5	128.664	S1	C3	H7	110.377
C2	S1	C3	103.029	C2	C4	H8	120.216
C2	C4	H9	122.408	C3	C5	H10	123.073
C3	C5	H11	119.726	C4	C2	H6	121.775
C5	C3	H7	120.959	H8	C4	H9	117.368
H10	C5	H11	117.201

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.010
2	C	-0.130
3	C	-0.122
4	C	-0.303
5	C	-0.314
6	H	0.156
7	H	0.152
8	H	0.139
9	H	0.141
10	H	0.134
11	H	0.136

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

	x	y	z	Total
	-0.059	0.833	0.165	0.851
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.253	1.596	-0.768
y	1.596	-38.111	1.181
z	-0.768	1.181	-41.898

Traceless
	x	y	z
x	5.751	1.596	-0.768
y	1.596	-0.035	1.181
z	-0.768	1.181	-5.717

Polar
3z²-r²	-11.433
x²-y²	3.858
xy	1.596
xz	-0.768
yz	1.181

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

	x	y	z
x	15.556	-0.365	-0.539
y	-0.365	10.723	-0.027
z	-0.539	-0.027	7.439

<r²> (average value of r²) Å²

<r²>	172.116
(<r²>)^1/2	13.119

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

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

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: BLYP/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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