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 B3PW91/6-31G*

	hartrees
Energy at 0K	-554.058549
Energy at 298.15K	-554.063661
Nuclear repulsion energy	198.415246

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3126	9.21
2	A	3198	3059	4.68
3	A	3179	3041	2.40
4	A	1692	1619	5.49
5	A	1438	1376	9.50
6	A	1318	1261	0.44
7	A	1068	1022	0.44
8	A	997	954	3.28
9	A	906	867	12.87
10	A	737	705	0.03
11	A	625	597	6.59
12	A	392	375	0.69
13	A	176	169	0.00
14	A	61	59	0.02
15	A	3268	3127	3.56
16	A	3194	3056	7.28
17	A	3178	3040	1.24
18	A	1672	1600	98.20
19	A	1431	1369	5.54
20	A	1301	1244	15.67
21	A	1043	998	14.51
22	A	989	946	74.31
23	A	906	867	62.86
24	A	739	707	27.08
25	A	583	558	17.85
26	A	394	377	2.00
27	A	57	55	2.46

Unscaled Zero Point Vibrational Energy (zpe) 18905.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18086.5 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 B3PW91/6-31G*

A	B	C
0.58359	0.06670	0.06100

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.653
C2	0.000	1.364	-0.468
C3	0.000	-1.364	-0.468
C4	0.478	2.569	-0.156
C5	-0.478	-2.569	-0.156
H6	-0.482	1.177	-1.426
H7	0.482	-1.177	-1.426
H8	0.383	3.396	-0.854
H9	0.959	2.776	0.797
H10	-0.383	-3.396	-0.854
H11	-0.959	-2.776	0.797

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7656	1.7656	2.7359	2.7359	2.4373	2.4373	3.7350	2.9401	3.7350	2.9401
C2	1.7656		2.7273	1.3343	3.9744	1.0885	2.7573	2.1036	2.1246	4.7904	4.4333
C3	1.7656	2.7273		3.9744	1.3343	2.7573	1.0885	4.7904	4.4333	2.1036	2.1246
C4	2.7359	1.3343	3.9744		5.2272	2.1157	3.9557	1.0861	1.0868	6.0675	5.6162
C5	2.7359	3.9744	1.3343	5.2272		3.9557	2.1157	6.0675	5.6162	1.0861	1.0868
H6	2.4373	1.0885	2.7573	2.1157	3.9557		2.5429	2.4496	3.0944	4.6091	4.5595
H7	2.4373	2.7573	1.0885	3.9557	2.1157	2.5429		4.6091	4.5595	2.4496	3.0944
H8	3.7350	2.1036	4.7904	1.0861	6.0675	2.4496	4.6091		1.8553	6.8347	6.5279
H9	2.9401	2.1246	4.4333	1.0868	5.6162	3.0944	4.5595	1.8553		6.5279	5.8731
H10	3.7350	4.7904	2.1036	6.0675	1.0861	4.6091	2.4496	6.8347	6.5279		1.8553
H11	2.9401	4.4333	2.1246	5.6162	1.0868	4.5595	3.0944	6.5279	5.8731	1.8553

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	123.306	S1	C2	H6	115.228
S1	C3	C5	123.306	S1	C3	H7	115.228
C2	S1	C3	101.132	C2	C4	H8	120.365
C2	C4	H9	122.367	C3	C5	H10	120.365
C3	C5	H11	122.367	C4	C2	H6	121.347
C5	C3	H7	121.347	H8	C4	H9	117.262
H10	C5	H11	117.262

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	S	0.217	-0.067
2	C	-0.296	-0.101
3	C	-0.296	-0.106
4	C	-0.371	-0.404
5	C	-0.371	-0.398
6	H	0.197	0.164
7	H	0.197	0.165
8	H	0.179	0.170
9	H	0.182	0.206
10	H	0.179	0.168
11	H	0.182	0.204

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	-1.246	1.246
CHELPG
AIM
ESP	-0.001	0.004	-1.216	1.216

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>	187.201
(<r²>)^1/2	13.682

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-554.059537
Energy at 298.15K	-554.064972
HF Energy	-554.059537
Nuclear repulsion energy	201.615418

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3127	7.67
2	A	3267	3126	5.54
3	A	3202	3063	4.97
4	A	3190	3052	5.81
5	A	3181	3043	1.58
6	A	3175	3038	2.27
7	A	1684	1611	39.52
8	A	1675	1602	27.31
9	A	1437	1375	4.15
10	A	1434	1372	6.77
11	A	1316	1259	2.10
12	A	1302	1246	9.10
13	A	1068	1022	11.82
14	A	1040	995	11.72
15	A	1005	961	25.47
16	A	990	947	36.75
17	A	926	885	35.63
18	A	890	851	42.80
19	A	750	718	12.43
20	A	702	672	4.33
21	A	629	602	14.27
22	A	608	582	13.02
23	A	465	445	0.63
24	A	366	350	0.58
25	A	218	209	1.14
26	A	149	142	4.73
27	A	91	87	1.38

Unscaled Zero Point Vibrational Energy (zpe) 19013.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18190.1 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 B3PW91/6-31G*

A	B	C
0.26522	0.09138	0.07049

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.022	-0.967	0.002
C2	1.084	0.398	0.345
C3	-1.570	-0.211	-0.011
C4	2.292	0.539	-0.203
C5	-1.861	1.086	-0.135
H6	0.717	1.081	1.111
H7	-2.359	-0.952	0.105
H8	2.956	1.335	0.126
H9	2.661	-0.132	-0.973
H10	-1.100	1.847	-0.284
H11	-2.895	1.418	-0.097

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7629	1.7628	2.7319	2.7894	2.4300	2.3832	3.7309	2.9348	3.0431	3.7689
C2	1.7629		2.7463	1.3342	3.0620	1.0893	3.7056	2.1049	2.1230	2.6955	4.1308
C3	1.7628	2.7463		3.9392	1.3353	2.8567	1.0882	4.7849	4.3400	2.1287	2.1011
C4	2.7319	1.3342	3.9392		4.1894	2.1209	4.8938	1.0867	1.0865	3.6365	5.2616
C5	2.7894	3.0620	1.3353	4.1894		2.8634	2.1120	4.8303	4.7575	1.0860	1.0863
H6	2.4300	1.0893	2.8567	2.1209	2.8634		3.8218	2.4590	3.0971	2.4156	3.8234
H7	2.3832	3.7056	1.0882	4.8938	2.1120	3.8218		5.7859	5.1994	3.0936	2.4382
H8	3.7309	2.1049	4.7849	1.0867	4.8303	2.4590	5.7859		1.8561	4.1089	5.8554
H9	2.9348	2.1230	4.3400	1.0865	4.7575	3.0971	5.1994	1.8561		4.3055	5.8338
H10	3.0431	2.6955	2.1287	3.6365	1.0860	2.4156	3.0936	4.1089	4.3055		1.8544
H11	3.7689	4.1308	2.1011	5.2616	1.0863	3.8234	2.4382	5.8554	5.8338	1.8544

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	123.197	S1	C2	H6	114.800
S1	C3	C5	127.873	S1	C3	H7	111.209
C2	S1	C3	102.330	C2	C4	H8	120.449
C2	C4	H9	122.234	C3	C5	H10	122.743
C3	C5	H11	120.027	C4	C2	H6	121.795
C5	C3	H7	120.917	H8	C4	H9	117.310
H10	C5	H11	117.228

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	S	0.213
2	C	-0.297
3	C	-0.303
4	C	-0.361
5	C	-0.375
6	H	0.201
7	H	0.200
8	H	0.180
9	H	0.186
10	H	0.179
11	H	0.178

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

	x	y	z	Total
	-0.083	1.049	0.222	1.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.127	1.583	-0.798
y	1.583	-36.694	1.155
z	-0.798	1.155	-39.947

Traceless
	x	y	z
x	6.194	1.583	-0.798
y	1.583	-0.658	1.155
z	-0.798	1.155	-5.537

Polar
3z²-r²	-11.073
x²-y²	4.568
xy	1.583
xz	-0.798
yz	1.155

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

	x	y	z
x	12.820	-0.005	-0.775
y	-0.005	8.876	0.237
z	-0.775	0.237	4.789

<r²> (average value of r²) Å²

<r²>	165.949
(<r²>)^1/2	12.882

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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