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 mPW1PW91/6-311G*

	hartrees
Energy at 0K	-554.183942
Energy at 298.15K	-554.189186
Nuclear repulsion energy	199.128001

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3110	10.96
2	A	3191	3046	6.30
3	A	3166	3022	1.69
4	A	1688	1611	6.15
5	A	1432	1367	9.64
6	A	1318	1258	0.52
7	A	1069	1020	0.64
8	A	1004	959	9.02
9	A	921	879	22.28
10	A	744	710	0.66
11	A	632	603	13.64
12	A	386	369	0.43
13	A	189	180	0.00
14	A	80	76	0.20
15	A	3258	3110	6.54
16	A	3187	3042	10.56
17	A	3166	3021	4.49
18	A	1670	1594	92.36
19	A	1425	1360	3.86
20	A	1306	1246	15.67
21	A	1049	1002	11.98
22	A	994	949	83.86
23	A	921	879	60.15
24	A	736	703	22.95
25	A	601	573	21.93
26	A	401	383	1.57
27	A	70	67	3.36

Unscaled Zero Point Vibrational Energy (zpe) 18931.2 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 18067.9 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 mPW1PW91/6-311G*

A	B	C
0.54604	0.06789	0.06237

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.677
C2	0.000	1.358	-0.448
C3	0.000	-1.358	-0.448
C4	-0.620	2.506	-0.200
C5	0.620	-2.506	-0.200
H6	0.613	1.223	-1.334
H7	-0.613	-1.223	-1.334
H8	-0.516	3.345	-0.879
H9	-1.231	2.653	0.683
H10	0.516	-3.345	-0.879
H11	1.231	-2.653	0.683

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7636	1.7636	2.7267	2.7267	2.4324	2.4324	3.7247	2.9247	3.7247	2.9247
C2	1.7636		2.7156	1.3282	3.9212	1.0856	2.7964	2.0973	2.1149	4.7501	4.3455
C3	1.7636	2.7156		3.9212	1.3282	2.7964	1.0856	4.7501	4.3455	2.0973	2.1149
C4	2.7267	1.3282	3.9212		5.1633	2.1099	3.8976	1.0837	1.0841	5.9984	5.5519
C5	2.7267	3.9212	1.3282	5.1633		3.8976	2.1099	5.9984	5.5519	1.0837	1.0841
H6	2.4324	1.0856	2.7964	2.1099	3.8976		2.7354	2.4459	3.0845	4.5910	4.4131
H7	2.4324	2.7964	1.0856	3.8976	2.1099	2.7354		4.5910	4.4131	2.4459	3.0845
H8	3.7247	2.0973	4.7501	1.0837	5.9984	2.4459	4.5910		1.8519	6.7681	6.4392
H9	2.9247	2.1149	4.3455	1.0841	5.5519	3.0845	4.4131	1.8519		6.4392	5.8495
H10	3.7247	4.7501	2.0973	5.9984	1.0837	4.5910	2.4459	6.7681	6.4392		1.8519
H11	2.9247	4.3455	2.1149	5.5519	1.0841	4.4131	3.0845	6.4392	5.8495	1.8519

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	123.124	S1	C2	H6	115.153
S1	C3	C5	123.124	S1	C3	H7	115.153
C2	S1	C3	100.690	C2	C4	H8	120.473
C2	C4	H9	122.166	C3	C5	H10	120.473
C3	C5	H11	122.166	C4	C2	H6	121.550
C5	C3	H7	121.550	H8	C4	H9	117.355
H10	C5	H11	117.355

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	S	0.221
2	C	-0.394
3	C	-0.394
4	C	-0.426
5	C	-0.426
6	H	0.249
7	H	0.249
8	H	0.228
9	H	0.232
10	H	0.228
11	H	0.232

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	-1.229	1.229
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>	185.020
(<r²>)^1/2	13.602

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-554.186900
Energy at 298.15K	-554.192385
HF Energy	-554.186900
Nuclear repulsion energy	202.455508

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3111	10.91
2	A	3259	3110	5.92
3	A	3197	3052	5.62
4	A	3182	3037	7.25
5	A	3168	3024	2.29
6	A	3164	3020	3.91
7	A	1681	1604	41.67
8	A	1671	1595	33.68
9	A	1432	1367	4.30
10	A	1429	1364	7.47
11	A	1319	1259	1.78
12	A	1307	1248	8.94
13	A	1071	1022	10.47
14	A	1044	997	14.26
15	A	1007	961	29.48
16	A	992	946	37.25
17	A	933	891	41.03
18	A	893	853	49.36
19	A	751	717	13.02
20	A	703	671	5.02
21	A	635	606	19.60
22	A	610	582	17.31
23	A	465	444	0.56
24	A	371	354	0.48
25	A	223	212	1.14
26	A	150	143	4.94
27	A	91	87	1.60

Unscaled Zero Point Vibrational Energy (zpe) 19003.6 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 18137.0 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 mPW1PW91/6-311G*

A	B	C
0.26011	0.09347	0.07169

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.014	-0.976	-0.003
C2	1.082	0.371	0.371
C3	-1.562	-0.196	-0.015
C4	2.260	0.551	-0.215
C5	-1.822	1.103	-0.133
H6	0.744	1.005	1.186
H7	-2.362	-0.920	0.094
H8	2.932	1.329	0.129
H9	2.597	-0.072	-1.036
H10	-1.043	1.843	-0.275
H11	-2.845	1.457	-0.098

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7591	1.7587	2.7241	2.7766	2.4228	2.3792	3.7208	2.9248	3.0233	3.7557
C2	1.7591		2.7310	1.3283	3.0364	1.0864	3.6886	2.0975	2.1144	2.6645	4.1011
C3	1.7587	2.7310		3.8992	1.3294	2.8635	1.0853	4.7474	4.2837	2.1196	2.0941
C4	2.7241	1.3283	3.8992		4.1198	2.1140	4.8607	1.0841	1.0838	3.5477	5.1863
C5	2.7766	3.0364	1.3294	4.1198		2.8866	2.1062	4.7661	4.6601	1.0836	1.0835
H6	2.4228	1.0864	2.8635	2.1140	2.8866		3.8138	2.4519	3.0871	2.4559	3.8386
H7	2.3792	3.6886	1.0853	4.8607	2.1062	3.8138		5.7523	5.1565	3.0841	2.4333
H8	3.7208	2.0975	4.7474	1.0841	4.7661	2.4519	5.7523		1.8523	4.0284	5.7827
H9	2.9248	2.1144	4.2837	1.0838	4.6601	3.0871	5.1565	1.8523		4.1828	5.7297
H10	3.0233	2.6645	2.1196	3.5477	1.0836	2.4559	3.0841	4.0284	4.1828		1.8511
H11	3.7557	4.1011	2.0941	5.1863	1.0835	3.8386	2.4333	5.7827	5.7297	1.8511

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	123.244	S1	C2	H6	114.665
S1	C3	C5	127.541	S1	C3	H7	111.351
C2	S1	C3	101.853	C2	C4	H8	120.464
C2	C4	H9	122.138	C3	C5	H10	122.575
C3	C5	H11	120.085	C4	C2	H6	121.885
C5	C3	H7	121.107	H8	C4	H9	117.393
H10	C5	H11	117.337

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	S	0.232
2	C	-0.408
3	C	-0.382
4	C	-0.420
5	C	-0.454
6	H	0.255
7	H	0.247
8	H	0.229
9	H	0.236
10	H	0.235
11	H	0.228

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

	x	y	z	Total
	-0.039	1.044	0.203	1.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.700	1.745	-0.875
y	1.745	-37.458	1.201
z	-0.875	1.201	-40.618

Traceless
	x	y	z
x	6.338	1.745	-0.875
y	1.745	-0.799	1.201
z	-0.875	1.201	-5.539

Polar
3z²-r²	-11.078
x²-y²	4.759
xy	1.745
xz	-0.875
yz	1.201

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

	x	y	z
x	13.070	-0.060	-0.735
y	-0.060	9.469	0.194
z	-0.735	0.194	5.315

<r²> (average value of r²) Å²

<r²>	164.306
(<r²>)^1/2	12.818

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

using model chemistry: mPW1PW91/6-311G*

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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