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 HF/SDD

	hartrees
Energy at 0K	-552.330691
Energy at 298.15K	-552.336180
Nuclear repulsion energy	196.301199

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3444	3101	20.41
2	A	3399	3060	10.66
3	A	3338	3005	0.00
4	A	1799	1620	6.01
5	A	1558	1403	10.33
6	A	1425	1283	5.11
7	A	1161	1045	1.05
8	A	1138	1025	33.93
9	A	1111	1000	36.95
10	A	765	689	15.71
11	A	672	605	14.16
12	A	388	349	0.63
13	A	217	196	0.23
14	A	73	66	0.36
15	A	3444	3101	20.26
16	A	3396	3057	22.81
17	A	3338	3005	13.17
18	A	1785	1607	69.56
19	A	1551	1396	5.96
20	A	1413	1272	36.98
21	A	1148	1034	5.89
22	A	1138	1024	56.67
23	A	1102	992	89.57
24	A	720	648	8.67
25	A	669	602	27.90
26	A	436	392	0.76
27	A	63	57	2.89

Unscaled Zero Point Vibrational Energy (zpe) 20343.5 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 18317.3 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 HF/SDD

A	B	C
0.45912	0.06720	0.06186

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

Geometric Data calculated at HF/SDD

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.746
C2	0.000	1.398	-0.421
C3	0.000	-1.398	-0.421
C4	-0.814	2.442	-0.294
C5	0.814	-2.442	-0.294
H6	0.743	1.345	-1.192
H7	-0.743	-1.345	-1.192
H8	-0.740	3.279	-0.964
H9	-1.561	2.495	0.475
H10	0.740	-3.279	-0.964
H11	1.561	-2.495	0.475

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8210	1.8210	2.7756	2.7756	2.4735	2.4735	3.7708	2.9555	3.7708	2.9555
C2	1.8210		2.7959	1.3294	3.9268	1.0727	2.9443	2.0925	2.1079	4.7657	4.2890
C3	1.8210	2.7959		3.9268	1.3294	2.9443	1.0727	4.7657	4.2890	2.0925	2.1079
C4	2.7756	1.3294	3.9268		5.1471	2.1061	3.8919	1.0746	1.0735	5.9651	5.5317
C5	2.7756	3.9268	1.3294	5.1471		3.8919	2.1061	5.9651	5.5317	1.0746	1.0735
H6	2.4735	1.0727	2.9443	2.1061	3.8919		3.0727	2.4482	3.0683	4.6287	4.2653
H7	2.4735	2.9443	1.0727	3.8919	2.1061	3.0727		4.6287	4.2653	2.4482	3.0683
H8	3.7708	2.0925	4.7657	1.0746	5.9651	2.4482	4.6287		1.8324	6.7220	6.3796
H9	2.9555	2.1079	4.2890	1.0735	5.5317	3.0683	4.2653	1.8324		6.3796	5.8861
H10	3.7708	4.7657	2.0925	5.9651	1.0746	4.6287	2.4482	6.7220	6.3796		1.8324
H11	2.9555	4.2890	2.1079	5.5317	1.0735	4.2653	3.0683	6.3796	5.8861	1.8324

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	122.768	S1	C2	H6	115.004
S1	C3	C5	122.768	S1	C3	H7	115.004
C2	S1	C3	100.288	C2	C4	H8	120.657
C2	C4	H9	122.258	C3	C5	H10	120.657
C3	C5	H11	122.258	C4	C2	H6	122.148
C5	C3	H7	122.148	H8	C4	H9	117.084
H10	C5	H11	117.084

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	S	0.151
2	C	-0.341
3	C	-0.341
4	C	-0.368
5	C	-0.368
6	H	0.228
7	H	0.228
8	H	0.199
9	H	0.206
10	H	0.199
11	H	0.206

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	-1.751	1.751
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	6.460	-3.930	0.000
y	-3.930	13.882	0.000
z	0.000	0.000	5.948

<r²> (average value of r²) Å²

<r²>	188.103
(<r²>)^1/2	13.715

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-552.330721
Energy at 298.15K	-552.336372
HF Energy	-552.330721
Nuclear repulsion energy	199.274394

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3446	3102	23.73	71.58	0.74	0.85
2	A	3445	3102	17.43	64.39	0.43	0.61
3	A	3404	3065	11.63	139.13	0.31	0.47
4	A	3394	3056	12.84	94.33	0.29	0.44
5	A	3342	3009	4.28	88.65	0.22	0.36
6	A	3338	3006	6.44	97.14	0.15	0.26
7	A	1794	1615	33.60	38.65	0.28	0.44
8	A	1787	1609	33.22	46.84	0.08	0.15
9	A	1561	1406	8.40	19.89	0.32	0.48
10	A	1555	1400	8.10	36.85	0.53	0.69
11	A	1428	1286	4.45	19.13	0.24	0.39
12	A	1419	1277	21.83	18.27	0.44	0.61
13	A	1165	1049	19.35	6.30	0.75	0.86
14	A	1147	1033	2.45	5.91	0.74	0.85
15	A	1142	1028	54.69	6.96	0.69	0.82
16	A	1122	1011	4.94	5.89	0.72	0.84
17	A	1113	1002	39.12	2.77	0.71	0.83
18	A	1100	991	119.60	2.94	0.71	0.83
19	A	748	673	18.34	6.90	0.38	0.55
20	A	709	638	5.28	10.89	0.37	0.54
21	A	681	613	25.17	5.21	0.17	0.29
22	A	662	596	15.88	12.35	0.21	0.35
23	A	477	430	0.52	11.37	0.75	0.86
24	A	399	359	0.88	7.65	0.33	0.49
25	A	218	196	0.94	6.00	0.65	0.78
26	A	128	115	3.66	8.28	0.75	0.86
27	A	78	70	2.02	11.65	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 20400.8 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 18368.9 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 HF/SDD

A	B	C
0.24437	0.09090	0.06970

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.007	-1.007	-0.006
C2	1.148	0.336	0.427
C3	-1.601	-0.169	-0.035
C4	2.259	0.587	-0.258
C5	-1.833	1.138	-0.112
H6	0.892	0.878	1.318
H7	-2.404	-0.879	0.012
H8	2.950	1.339	0.076
H9	2.513	0.052	-1.153
H10	-1.050	1.868	-0.178
H11	-2.842	1.508	-0.116

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8150	1.8131	2.7705	2.8280	2.4675	2.4139	3.7646	2.9528	3.0674	3.8014
C2	1.8150		2.8330	1.3293	3.1338	1.0730	3.7767	2.0921	2.1079	2.7458	4.1934
C3	1.8131	2.8330		3.9398	1.3300	3.0237	1.0725	4.7960	4.2694	2.1154	2.0879
C4	2.7705	1.3293	3.9398		4.1320	2.1061	4.8952	1.0747	1.0733	3.5489	5.1853
C5	2.8280	3.1338	1.3300	4.1320		3.0889	2.0998	4.7916	4.5996	1.0731	1.0742
H6	2.4675	1.0730	3.0237	2.1061	3.0889		3.9567	2.4474	3.0684	2.6432	4.0493
H7	2.4139	3.7767	1.0725	4.8952	2.0998	3.9567		5.7955	5.1382	3.0685	2.4305
H8	3.7646	2.0921	4.7960	1.0747	4.7916	2.4474	5.7955		1.8324	4.0426	5.7977
H9	2.9528	2.1079	4.2694	1.0733	4.5996	3.0684	5.1382	1.8324		4.1162	5.6455
H10	3.0674	2.7458	2.1154	3.5489	1.0731	2.6432	3.0685	4.0426	4.1162		1.8290
H11	3.8014	4.1934	2.0879	5.1853	1.0742	4.0493	2.4305	5.7977	5.6455	1.8290

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	122.806	S1	C2	H6	114.949
S1	C3	C5	127.575	S1	C3	H7	110.930
C2	S1	C3	102.676	C2	C4	H8	120.611
C2	C4	H9	122.287	C3	C5	H10	122.993
C3	C5	H11	120.188	C4	C2	H6	122.136
C5	C3	H7	121.492	H8	C4	H9	117.101
H10	C5	H11	116.818

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	S	0.164
2	C	-0.367
3	C	-0.325
4	C	-0.357
5	C	-0.381
6	H	0.237
7	H	0.218
8	H	0.200
9	H	0.208
10	H	0.203
11	H	0.200

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

	x	y	z	Total
	-0.031	1.652	0.171	1.661
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.948	2.233	-0.873
y	2.233	-39.324	1.242
z	-0.873	1.242	-41.247

Traceless
	x	y	z
x	7.338	2.233	-0.873
y	2.233	-2.227	1.242
z	-0.873	1.242	-5.111

Polar
3z²-r²	-10.222
x²-y²	6.376
xy	2.233
xz	-0.873
yz	1.242

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

	x	y	z
x	11.792	0.112	-0.923
y	0.112	8.562	0.175
z	-0.923	0.175	4.617

<r²> (average value of r²) Å²

<r²>	169.182
(<r²>)^1/2	13.007

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

using model chemistry: HF/SDD

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: HF/SDD

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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