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/6-31G(2df,p)

	hartrees
Energy at 0K	-554.085115
Energy at 298.15K	-554.089967
Nuclear repulsion energy	196.846968

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3147	11.41
2	A	3093	3076	4.90
3	A	3080	3063	6.68
4	A	1605	1597	3.82
5	A	1391	1383	7.90
6	A	1277	1270	0.00
7	A	1029	1023	0.25
8	A	951	946	0.18
9	A	848	843	1.23
10	A	684	680	0.51
11	A	598	595	0.56
12	A	390	387	0.50
13	A	171	170	0.14
14	A	39	39	0.01
15	A	3165	3148	0.96
16	A	3092	3075	2.12
17	A	3080	3063	0.22
18	A	1584	1576	125.14
19	A	1383	1376	11.98
20	A	1244	1237	18.33
21	A	1000	994	20.82
22	A	953	948	40.22
23	A	848	844	51.58
24	A	694	690	39.60
25	A	536	533	14.42
26	A	376	374	4.86
27	A	29	29	0.43

Unscaled Zero Point Vibrational Energy (zpe) 18151.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 18051.2 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/6-31G(2df,p)

A	B	C
0.62523	0.06485	0.05889

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.631
C2	0.000	1.379	-0.491
C3	0.000	-1.379	-0.491
C4	0.166	2.655	-0.109
C5	-0.166	-2.655	-0.109
H6	-0.176	1.111	-1.535
H7	0.176	-1.111	-1.535
H8	0.124	3.460	-0.844
H9	0.338	2.943	0.929
H10	-0.124	-3.460	-0.844
H11	-0.338	-2.943	0.929

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7781	1.7781	2.7617	2.7617	2.4409	2.4409	3.7632	2.9770	3.7632	2.9770
C2	1.7781		2.7590	1.3421	4.0563	1.0928	2.7060	2.1136	2.1387	4.8536	4.5620
C3	1.7781	2.7590		4.0563	1.3421	2.7060	1.0928	4.8536	4.5620	2.1136	2.1387
C4	2.7617	1.3421	4.0563		5.3213	2.1300	4.0270	1.0904	1.0910	6.1659	5.7159
C5	2.7617	4.0563	1.3421	5.3213		4.0270	2.1300	6.1659	5.7159	1.0904	1.0910
H6	2.4409	1.0928	2.7060	2.1300	4.0270		2.2489	2.4668	3.1135	4.6224	4.7465
H7	2.4409	2.7060	1.0928	4.0270	2.1300	2.2489		4.6224	4.7465	2.4668	3.1135
H8	3.7632	2.1136	4.8536	1.0904	6.1659	2.4668	4.6224		1.8597	6.9236	6.6595
H9	2.9770	2.1387	4.5620	1.0910	5.7159	3.1135	4.7465	1.8597		6.6595	5.9242
H10	3.7632	4.8536	2.1136	6.1659	1.0904	4.6224	2.4668	6.9236	6.6595		1.8597
H11	2.9770	4.5620	2.1387	5.7159	1.0910	4.7465	3.1135	6.6595	5.9242	1.8597

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	123.933	S1	C2	H6	114.341
S1	C3	C5	123.933	S1	C3	H7	114.341
C2	S1	C3	101.759	C2	C4	H8	120.313
C2	C4	H9	122.711	C3	C5	H10	120.313
C3	C5	H11	122.711	C4	C2	H6	121.706
C5	C3	H7	121.706	H8	C4	H9	116.974
H10	C5	H11	116.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	S	-0.044
2	C	0.024
3	C	0.024
4	C	-0.312
5	C	-0.312
6	H	0.098
7	H	0.098
8	H	0.105
9	H	0.108
10	H	0.105
11	H	0.108

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	-1.139	1.139
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.137	0.326	0.000
y	0.326	-33.749	0.000
z	0.000	0.000	-35.263

Traceless
	x	y	z
x	-6.631	0.326	0.000
y	0.326	4.451	0.000
z	0.000	0.000	2.180

Polar
3z²-r²	4.361
x²-y²	-7.388
xy	0.326
xz	0.000
yz	0.000

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

	x	y	z
x	4.795	0.865	0.000
y	0.865	17.410	0.000
z	0.000	0.000	8.075

<r²> (average value of r²) Å²

<r²>	192.034
(<r²>)^1/2	13.858

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-554.085743
Energy at 298.15K	-554.091037
HF Energy	-554.085743
Nuclear repulsion energy	199.859714

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3149	8.10
2	A	3161	3144	6.12
3	A	3096	3079	3.50
4	A	3089	3072	6.24
5	A	3081	3064	2.12
6	A	3074	3058	2.31
7	A	1596	1587	43.78
8	A	1586	1577	26.06
9	A	1388	1381	5.33
10	A	1385	1377	6.27
11	A	1269	1262	2.76
12	A	1251	1244	10.16
13	A	1027	1022	10.40
14	A	1000	994	6.83
15	A	973	968	22.79
16	A	956	951	24.57
17	A	882	877	24.53
18	A	848	844	28.37
19	A	699	695	16.69
20	A	654	650	4.57
21	A	602	599	9.86
22	A	585	582	9.30
23	A	452	449	0.60
24	A	352	350	0.40
25	A	210	209	0.93
26	A	149	148	4.20
27	A	91	90	0.94

Unscaled Zero Point Vibrational Energy (zpe) 18311.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 18210.6 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 BLYP/6-31G(2df,p)

A	B	C
0.26948	0.08815	0.06846

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.030	-0.960	0.008
C2	1.098	0.428	0.314
C3	-1.589	-0.226	-0.008
C4	2.338	0.530	-0.189
C5	-1.917	1.071	-0.133
H6	0.693	1.158	1.020
H7	-2.354	-0.998	0.109
H8	2.999	1.341	0.122
H9	2.742	-0.193	-0.900
H10	-1.177	1.857	-0.281
H11	-2.963	1.378	-0.095

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7779	1.7774	2.7544	2.8169	2.4397	2.3858	3.7579	2.9606	3.0783	3.7993
C2	1.7779		2.7835	1.3421	3.1150	1.0933	3.7399	2.1173	2.1353	2.7514	4.1906
C3	1.7774	2.7835		4.0029	1.3431	2.8601	1.0931	4.8491	4.4211	2.1403	2.1137
C4	2.7544	1.3421	4.0029		4.2902	2.1355	4.9431	1.0914	1.0910	3.7588	5.3699
C5	2.8169	3.1150	1.3431	4.2902		2.8553	2.1276	4.9298	4.8876	1.0899	1.0909
H6	2.4397	1.0933	2.8601	2.1355	2.8553		3.8422	2.4802	3.1152	2.3827	3.8290
H7	2.3858	3.7399	1.0931	4.9431	2.1276	3.8422		5.8408	5.2558	3.1121	2.4608
H8	3.7579	2.1173	4.8491	1.0914	4.9298	2.4802	5.8408		1.8613	4.2266	5.9659
H9	2.9606	2.1353	4.4211	1.0910	4.8876	3.1152	5.2558	1.8613		4.4657	5.9717
H10	3.0783	2.7514	2.1403	3.7588	1.0899	2.3827	3.1121	4.2266	4.4657		1.8588
H11	3.7993	4.1906	2.1137	5.3699	1.0909	3.8290	2.4608	5.9659	5.9717	1.8588

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	123.359	S1	C2	H6	114.234
S1	C3	C5	128.496	S1	C3	H7	110.143
C2	S1	C3	103.056	C2	C4	H8	120.578
C2	C4	H9	122.368	C3	C5	H10	122.872
C3	C5	H11	120.196	C4	C2	H6	122.204
C5	C3	H7	121.360	H8	C4	H9	117.041
H10	C5	H11	116.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	S	-0.081
2	C	0.028
3	C	0.008
4	C	-0.293
5	C	-0.296
6	H	0.105
7	H	0.102
8	H	0.107
9	H	0.112
10	H	0.104
11	H	0.103

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

	x	y	z	Total
	-0.108	0.884	0.211	0.915
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.105	1.433	-0.566
y	1.433	-36.959	1.002
z	-0.566	1.002	-39.987

Traceless
	x	y	z
x	5.368	1.433	-0.566
y	1.433	-0.413	1.002
z	-0.566	1.002	-4.954

Polar
3z²-r²	-9.909
x²-y²	3.854
xy	1.433
xz	-0.566
yz	1.002

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

	x	y	z
x	14.154	-0.079	-0.609
y	-0.079	9.473	0.212
z	-0.609	0.212	5.433

<r²> (average value of r²) Å²

<r²>	169.963
(<r²>)^1/2	13.037

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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