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 B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-554.272685
Energy at 298.15K
HF Energy	-554.272685
Nuclear repulsion energy	198.627569

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3124	7.35
2	A	3162	3059	3.80
3	A	3144	3042	3.63
4	A	1658	1604	4.71
5	A	1428	1382	9.50
6	A	1318	1275	0.25
7	A	1064	1029	0.08
8	A	974	942	0.00
9	A	906	876	0.00
10	A	712	689	0.58
11	A	617	597	0.00
12	A	404	391	0.53
13	A	175	169	0.18
14	A	29i	28i	0.00
15	B	3229	3124	0.37
16	B	3161	3058	1.09
17	B	3144	3042	0.15
18	B	1635	1582	175.62
19	B	1420	1374	15.45
20	B	1284	1243	12.93
21	B	1032	999	24.46
22	B	984	952	41.02
23	B	907	877	80.12
24	B	723	699	48.17
25	B	556	538	25.27
26	B	388	376	5.08
27	B	14i	14i	0.05

Unscaled Zero Point Vibrational Energy (zpe) 18605.2 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 18000.5 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 B3LYP/aug-cc-pVTZ

A	B	C
0.64254	0.06597	0.05983

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.622
C2	0.000	1.369	-0.491
C3	0.000	-1.369	-0.491
C4	-0.027	2.640	-0.100
C5	0.027	-2.640	-0.100
H6	0.023	1.102	-1.541
H7	-0.023	-1.102	-1.541
H8	-0.071	3.433	-0.832
H9	-0.036	2.931	0.943
H10	0.071	-3.433	-0.832
H11	0.036	-2.931	0.943

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7649	1.7649	2.7366	2.7366	2.4275	2.4275	3.7291	2.9485	3.7291	2.9485
C2	1.7649		2.7387	1.3296	4.0281	1.0831	2.6851	2.0931	2.1203	4.8152	4.5331
C3	1.7649	2.7387		4.0281	1.3296	2.6851	1.0831	4.8152	4.5331	2.0931	2.1203
C4	2.7366	1.3296	4.0281		5.2794	2.1079	4.0096	1.0807	1.0821	6.1176	5.6674
C5	2.7366	4.0281	1.3296	5.2794		4.0096	2.1079	6.1176	5.6674	1.0807	1.0821
H6	2.4275	1.0831	2.6851	2.1079	4.0096		2.2047	2.4385	3.0846	4.5908	4.7362
H7	2.4275	2.6851	1.0831	4.0096	2.1079	2.2047		4.5908	4.7362	2.4385	3.0846
H8	3.7291	2.0931	4.8152	1.0807	6.1176	2.4385	4.5908		1.8443	6.8681	6.6077
H9	2.9485	2.1203	4.5331	1.0821	5.6674	3.0846	4.7362	1.8443		6.6077	5.8621
H10	3.7291	4.8152	2.0931	6.1176	1.0807	4.5908	2.4385	6.8681	6.6077		1.8443
H11	2.9485	4.5331	2.1203	5.6674	1.0821	4.7362	3.0846	6.6077	5.8621	1.8443

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	123.732	S1	C2	H6	114.823
S1	C3	C5	123.732	S1	C3	H7	114.823
C2	S1	C3	101.768	C2	C4	H8	120.194
C2	C4	H9	122.761	C3	C5	H10	120.194
C3	C5	H11	122.761	C4	C2	H6	121.444
C5	C3	H7	121.444	H8	C4	H9	117.023
H10	C5	H11	117.023

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-554.273116
Energy at 298.15K	-554.278583
HF Energy	-554.273116
Nuclear repulsion energy	201.646226

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3125	5.58
2	A	3225	3120	3.95
3	A	3164	3062	1.89
4	A	3156	3053	4.21
5	A	3146	3044	1.07
6	A	3139	3037	1.62
7	A	1649	1596	57.01
8	A	1639	1586	41.25
9	A	1428	1382	7.17
10	A	1423	1376	6.46
11	A	1309	1267	1.47
12	A	1293	1251	7.25
13	A	1062	1027	12.14
14	A	1035	1001	7.24
15	A	1000	968	23.03
16	A	989	957	26.21
17	A	939	909	35.78
18	A	904	875	43.85
19	A	730	707	19.35
20	A	682	659	4.96
21	A	624	603	14.02
22	A	605	586	16.47
23	A	467	452	0.73
24	A	364	353	0.49
25	A	215	208	0.74
26	A	153	148	3.83
27	A	88	85	1.01

Unscaled Zero Point Vibrational Energy (zpe) 18829.2 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 18217.2 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 B3LYP/aug-cc-pVTZ

A	B	C
0.27440	0.08971	0.06969

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.031	-0.951	0.016
C2	1.091	0.427	0.311
C3	-1.574	-0.224	-0.019
C4	2.315	0.523	-0.195
C5	-1.903	1.060	-0.126
H6	0.704	1.160	1.008
H7	-2.338	-0.987	0.063
H8	2.969	1.331	0.103
H9	2.705	-0.199	-0.900
H10	-1.171	1.847	-0.237
H11	-2.943	1.352	-0.112

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7635	1.7622	2.7268	2.7935	2.4281	2.3696	3.7215	2.9253	3.0560	3.7640
C2	1.7635		2.7625	1.3283	3.0904	1.0834	3.7171	2.0948	2.1129	2.7258	4.1602
C3	1.7622	2.7625		3.9640	1.3296	2.8562	1.0831	4.8030	4.3689	2.1211	2.0900
C4	2.7268	1.3283	3.9640		4.2526	2.1097	4.8988	1.0815	1.0816	3.7295	5.3244
C5	2.7935	3.0904	1.3296	4.2526		2.8445	2.1013	4.8844	4.8390	1.0804	1.0811
H6	2.4281	1.0834	2.8562	2.1097	2.8445		3.8414	2.4453	3.0813	2.3532	3.8204
H7	2.3696	3.7171	1.0831	4.8988	2.1013	3.8414		5.7912	5.1945	3.0797	2.4225
H8	3.7215	2.0948	4.8030	1.0815	4.8844	2.4453	5.7912		1.8483	4.1855	5.9162
H9	2.9253	2.1129	4.3689	1.0816	4.8390	3.0813	5.1945	1.8483		4.4328	5.9104
H10	3.0560	2.7258	2.1211	3.7295	1.0804	2.3532	3.0797	4.1855	4.4328		1.8446
H11	3.7640	4.1602	2.0900	5.3244	1.0811	3.8204	2.4225	5.9162	5.9104	1.8446

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	123.138	S1	C2	H6	114.950
S1	C3	C5	128.708	S1	C3	H7	110.497
C2	S1	C3	103.171	C2	C4	H8	120.407
C2	C4	H9	122.180	C3	C5	H10	122.972
C3	C5	H11	119.859	C4	C2	H6	121.712
C5	C3	H7	120.795	H8	C4	H9	117.407
H10	C5	H11	117.168

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.009
2	C	-0.054
3	C	-0.169
4	C	-0.849
5	C	-0.774
6	H	0.367
7	H	0.360
8	H	0.271
9	H	0.327
10	H	0.316
11	H	0.214

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

	x	y	z	Total
	-0.051	0.865	0.137	0.877
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.920	1.555	-0.635
y	1.555	-37.747	1.141
z	-0.635	1.141	-41.311

Traceless
	x	y	z
x	5.609	1.555	-0.635
y	1.555	-0.132	1.141
z	-0.635	1.141	-5.478

Polar
3z²-r²	-10.955
x²-y²	3.827
xy	1.555
xz	-0.635
yz	1.141

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

	x	y	z
x	15.341	-0.295	-0.421
y	-0.295	10.923	0.018
z	-0.421	0.018	7.838

<r²> (average value of r²) Å²

<r²>	167.991
(<r²>)^1/2	12.961

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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