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	-554.196453
Energy at 298.15K	-554.201663
Nuclear repulsion energy	199.122221

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	3260	3118	6.70
2	A	3190	3052	4.00
3	A	3166	3029	1.52
4	A	1682	1609	6.29
5	A	1422	1360	9.79
6	A	1309	1252	0.40
7	A	1060	1015	0.58
8	A	1003	959	6.92
9	A	927	887	17.75
10	A	740	708	0.31
11	A	631	604	11.33
12	A	389	372	0.50
13	A	182	174	0.00
14	A	70	67	0.11
15	A	3260	3118	3.69
16	A	3187	3049	7.93
17	A	3166	3029	1.23
18	A	1662	1590	104.67
19	A	1415	1354	3.41
20	A	1294	1238	15.10
21	A	1039	994	13.50
22	A	992	950	80.17
23	A	927	887	61.29
24	A	736	705	26.99
25	A	596	570	21.25
26	A	398	380	1.80
27	A	62	59	2.99

Unscaled Zero Point Vibrational Energy (zpe) 18881.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18063.6 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 mPW1PW91/6-311G**

A	B	C
0.56286	0.06759	0.06197

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	0.667
C2	0.000	1.359	-0.457
C3	0.000	-1.359	-0.457
C4	-0.563	2.529	-0.181
C5	0.563	-2.529	-0.181
H6	0.561	1.199	-1.371
H7	-0.561	-1.199	-1.371
H8	-0.461	3.360	-0.868
H9	-1.122	2.699	0.732
H10	0.461	-3.360	-0.868
H11	1.122	-2.699	0.732

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7627	1.7627	2.7264	2.7264	2.4302	2.4302	3.7227	2.9236	3.7227	2.9236
C2	1.7627		2.7171	1.3282	3.9383	1.0850	2.7736	2.0949	2.1138	4.7591	4.3743
C3	1.7627	2.7171		3.9383	1.3282	2.7736	1.0850	4.7591	4.3743	2.0949	2.1138
C4	2.7264	1.3282	3.9383		5.1828	2.1100	3.9140	1.0830	1.0835	6.0175	5.5685
C5	2.7264	3.9383	1.3282	5.1828		3.9140	2.1100	6.0175	5.5685	1.0830	1.0835
H6	2.4302	1.0850	2.7736	2.1100	3.9140		2.6478	2.4434	3.0834	4.5880	4.4645
H7	2.4302	2.7736	1.0850	3.9140	2.1100	2.6478		4.5880	4.4645	2.4434	3.0834
H8	3.7227	2.0949	4.7591	1.0830	6.0175	2.4434	4.5880		1.8530	6.7835	6.4637
H9	2.9236	2.1138	4.3743	1.0835	5.5685	3.0834	4.4645	1.8530		6.4637	5.8457
H10	3.7227	4.7591	2.0949	6.0175	1.0830	4.5880	2.4434	6.7835	6.4637		1.8530
H11	2.9236	4.3743	2.1138	5.5685	1.0835	4.4645	3.0834	6.4637	5.8457	1.8530

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	123.165	S1	C2	H6	115.076
S1	C3	C5	123.165	S1	C3	H7	115.076
C2	S1	C3	100.835	C2	C4	H8	120.304
C2	C4	H9	122.107	C3	C5	H10	120.304
C3	C5	H11	122.107	C4	C2	H6	121.608
C5	C3	H7	121.608	H8	C4	H9	117.583
H10	C5	H11	117.583

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.212
2	C	-0.323
3	C	-0.323
4	C	-0.210
5	C	-0.210
6	H	0.161
7	H	0.161
8	H	0.132
9	H	0.134
10	H	0.132
11	H	0.134

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	-1.199	1.199
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.486	-1.718	0.000
y	-1.718	-32.784	0.000
z	0.000	0.000	-36.789

Traceless
	x	y	z
x	-5.700	-1.718	0.000
y	-1.718	5.853	0.000
z	0.000	0.000	-0.153

Polar
3z²-r²	-0.306
x²-y²	-7.702
xy	-1.718
xz	0.000
yz	0.000

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

	x	y	z
x	5.837	-2.788	0.000
y	-2.788	15.889	0.000
z	0.000	0.000	7.517

<r²> (average value of r²) Å²

<r²>	185.588
(<r²>)^1/2	13.623

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-554.197626
Energy at 298.15K	-554.203122
HF Energy	-554.197626
Nuclear repulsion energy	202.452028

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	3261	3119	5.90
2	A	3259	3118	4.42
3	A	3196	3058	3.68
4	A	3181	3043	5.30
5	A	3168	3031	1.05
6	A	3164	3027	1.92
7	A	1674	1602	44.09
8	A	1664	1592	35.62
9	A	1421	1360	4.39
10	A	1419	1357	6.99
11	A	1309	1252	1.95
12	A	1296	1240	8.66
13	A	1062	1016	10.06
14	A	1035	990	16.45
15	A	1006	962	25.63
16	A	992	949	35.25
17	A	942	902	38.83
18	A	904	865	47.42
19	A	749	717	13.68
20	A	702	672	5.07
21	A	635	608	18.30
22	A	611	585	16.18
23	A	465	445	0.61
24	A	369	353	0.49
25	A	220	211	1.07
26	A	150	144	4.80
27	A	89	86	1.48

Unscaled Zero Point Vibrational Energy (zpe) 18971.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18150.3 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 mPW1PW91/6-311G**

A	B	C
0.26220	0.09310	0.07150

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	0.017	-0.973	0.001
C2	1.081	0.381	0.361
C3	-1.563	-0.200	-0.017
C4	2.267	0.546	-0.212
C5	-1.830	1.097	-0.133
H6	0.731	1.033	1.156
H7	-2.358	-0.931	0.085
H8	2.933	1.331	0.124
H9	2.612	-0.097	-1.014
H10	-1.055	1.841	-0.266
H11	-2.856	1.442	-0.102

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7590	1.7583	2.7233	2.7772	2.4220	2.3764	3.7189	2.9213	3.0230	3.7543
C2	1.7590		2.7330	1.3282	3.0385	1.0860	3.6908	2.0957	2.1127	2.6626	4.1039
C3	1.7583	2.7330		3.9069	1.3294	2.8561	1.0848	4.7519	4.2935	2.1181	2.0920
C4	2.7233	1.3282	3.9069		4.1354	2.1145	4.8643	1.0834	1.0833	3.5666	5.2026
C5	2.7772	3.0385	1.3294	4.1354		2.8680	2.1066	4.7765	4.6838	1.0829	1.0828
H6	2.4220	1.0860	2.8561	2.1145	2.8680		3.8136	2.4507	3.0860	2.4220	3.8235
H7	2.3764	3.6908	1.0848	4.8643	2.1066	3.8136		5.7547	5.1580	3.0830	2.4317
H8	3.7189	2.0957	4.7519	1.0834	4.7765	2.4507	5.7547		1.8536	4.0400	5.7952
H9	2.9213	2.1127	4.2935	1.0833	4.6838	3.0860	5.1580	1.8536		4.2149	5.7535
H10	3.0230	2.6626	2.1181	3.5666	1.0829	2.4220	3.0830	4.0400	4.2149		1.8521
H11	3.7543	4.1039	2.0920	5.2026	1.0828	3.8235	2.4317	5.7952	5.7535	1.8521

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	123.194	S1	C2	H6	114.637
S1	C3	C5	127.621	S1	C3	H7	111.188
C2	S1	C3	101.975	C2	C4	H8	120.339
C2	C4	H9	122.027	C3	C5	H10	122.493
C3	C5	H11	119.940	C4	C2	H6	121.974
C5	C3	H7	121.191	H8	C4	H9	117.628
H10	C5	H11	117.566

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.211
2	C	-0.333
3	C	-0.307
4	C	-0.203
5	C	-0.233
6	H	0.167
7	H	0.159
8	H	0.133
9	H	0.139
10	H	0.135
11	H	0.132

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

	x	y	z	Total
	-0.044	1.019	0.191	1.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.801	1.678	-0.813
y	1.678	-37.409	1.160
z	-0.813	1.160	-40.559

Traceless
	x	y	z
x	6.183	1.678	-0.813
y	1.678	-0.729	1.160
z	-0.813	1.160	-5.454

Polar
3z²-r²	-10.908
x²-y²	4.608
xy	1.678
xz	-0.813
yz	1.160

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

	x	y	z
x	13.236	-0.095	-0.716
y	-0.095	9.549	0.192
z	-0.716	0.192	5.375

<r²> (average value of r²) Å²

<r²>	164.535
(<r²>)^1/2	12.827

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)