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/cc-pVTZ

	hartrees
Energy at 0K	-554.171426
Energy at 298.15K
Nuclear repulsion energy	197.054592

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3143	12.37
2	A	3083	3074	5.50
3	A	3071	3061	6.58
4	A	1599	1595	3.46
5	A	1392	1388	9.22
6	A	1283	1279	0.29
7	A	1035	1032	0.22
8	A	941	939	0.00
9	A	855	852	0.00
10	A	683	681	0.47
11	A	597	596	0.00
12	A	391	390	0.52
13	A	170	169	0.19
14	A	28	28	0.00
15	A	3153	3143	0.53
16	A	3083	3074	1.46
17	A	3071	3062	0.79
18	A	1578	1573	161.00
19	A	1383	1379	20.10
20	A	1251	1247	12.67
21	A	1007	1004	24.96
22	A	948	945	44.94
23	A	855	853	69.37
24	A	688	686	46.64
25	A	534	533	22.36
26	A	380	379	5.17
27	A	22	22	0.12

Unscaled Zero Point Vibrational Energy (zpe) 18115.7 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 18061.4 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/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/cc-pVTZ Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.627
C2	0.000	1.381	-0.492
C3	0.000	-1.381	-0.492
C4	0.002	2.661	-0.103
C5	-0.002	-2.661	-0.103
H6	-0.002	1.109	-1.547
H7	0.002	-1.109	-1.547
H8	0.001	3.457	-0.843
H9	0.003	2.957	0.944
H10	-0.001	-3.457	-0.843
H11	-0.003	-2.957	0.944

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7776	1.7776	2.7596	2.7596	2.4405	2.4405	3.7565	2.9743	3.7565	2.9743
C2	1.7776		2.7619	1.3385	4.0612	1.0892	2.7041	2.1054	2.1328	4.8507	4.5700
C3	1.7776	2.7619		4.0612	1.3385	2.7041	1.0892	4.8507	4.5700	2.1054	2.1328
C4	2.7596	1.3385	4.0612		5.3229	2.1206	4.0377	1.0868	1.0878	6.1631	5.7154
C5	2.7596	4.0612	1.3385	5.3229		4.0377	2.1206	6.1631	5.7154	1.0868	1.0878
H6	2.4405	1.0892	2.7041	2.1206	4.0377		2.2179	2.4513	3.1021	4.6200	4.7688
H7	2.4405	2.7041	1.0892	4.0377	2.1206	2.2179		4.6200	4.7688	2.4513	3.1021
H8	3.7565	2.1054	4.8507	1.0868	6.1631	2.4513	4.6200		1.8557	6.9140	6.6587
H9	2.9743	2.1328	4.5700	1.0878	5.7154	3.1021	4.7688	1.8557		6.6587	5.9146
H10	3.7565	4.8507	2.1054	6.1631	1.0868	4.6200	2.4513	6.9140	6.6587		1.8557
H11	2.9743	4.5700	2.1328	5.7154	1.0878	4.7688	3.1021	6.6587	5.9146	1.8557

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	124.041	S1	C2	H6	114.564
S1	C3	C5	124.041	S1	C3	H7	114.564
C2	S1	C3	101.949	C2	C4	H8	120.122
C2	C4	H9	122.717	C3	C5	H10	120.122
C3	C5	H11	122.717	C4	C2	H6	121.395
C5	C3	H7	121.395	H8	C4	H9	117.161
H10	C5	H11	117.161

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	S	0.102
2	C	-0.097
3	C	-0.097
4	C	-0.263
5	C	-0.263
6	H	0.102
7	H	0.102
8	H	0.108
9	H	0.100
10	H	0.108
11	H	0.100

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	-1.011	1.011
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>	192.598
(<r²>)^1/2	13.878

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-554.171553
Energy at 298.15K	-554.176863
HF Energy	-554.171553
Nuclear repulsion energy	199.895187

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3145	8.35
2	A	3149	3139	6.52
3	A	3087	3078	2.93
4	A	3080	3071	6.16
5	A	3073	3063	2.11
6	A	3066	3057	2.95
7	A	1591	1586	57.78
8	A	1581	1576	33.22
9	A	1392	1387	8.05
10	A	1386	1382	8.00
11	A	1277	1273	1.25
12	A	1259	1255	7.61
13	A	1034	1030	13.82
14	A	1008	1005	5.34
15	A	966	963	24.45
16	A	952	950	28.73
17	A	889	886	32.15
18	A	856	854	37.80
19	A	695	693	20.00
20	A	650	648	4.76
21	A	600	599	11.22
22	A	582	581	15.01
23	A	456	454	0.66
24	A	353	352	0.46
25	A	205	205	0.68
26	A	150	149	3.81
27	A	88	88	0.75

Unscaled Zero Point Vibrational Energy (zpe) 18288.7 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 18233.9 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 BLYP/cc-pVTZ

A	B	C
0.27398	0.08736	0.06812

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.035	-0.952	0.013
C2	1.103	0.440	0.300
C3	-1.590	-0.230	-0.010
C4	2.348	0.522	-0.186
C5	-1.938	1.057	-0.129
H6	0.700	1.191	0.978
H7	-2.346	-1.008	0.093
H8	3.002	1.339	0.113
H9	2.755	-0.217	-0.872
H10	-1.215	1.857	-0.263
H11	-2.988	1.339	-0.101

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7781	1.7777	2.7503	2.8198	2.4428	2.3823	3.7500	2.9534	3.0874	3.7950
C2	1.7781		2.7922	1.3384	3.1331	1.0896	3.7461	2.1089	2.1288	2.7752	4.2083
C3	1.7777	2.7922		4.0126	1.3395	2.8700	1.0895	4.8536	4.4293	2.1360	2.1043
C4	2.7503	1.3384	4.0126		4.3197	2.1253	4.9445	1.0878	1.0877	3.8056	5.3988
C5	2.8198	3.1331	1.3395	4.3197		2.8640	2.1171	4.9538	4.9194	1.0865	1.0875
H6	2.4428	1.0896	2.8700	2.1253	2.8640		3.8591	2.4635	3.1028	2.3771	3.8453
H7	2.3823	3.7461	1.0895	4.9445	2.1171	3.8591		5.8397	5.2510	3.1009	2.4416
H8	3.7500	2.1089	4.8536	1.0878	4.9538	2.4635	5.8397		1.8577	4.2651	5.9936
H9	2.9534	2.1288	4.4293	1.0877	4.9194	3.1028	5.2510	1.8577		4.5204	5.9999
H10	3.0874	2.7752	2.1360	3.8056	1.0865	2.3771	3.1009	4.2651	4.5204		1.8542
H11	3.7950	4.2083	2.1043	5.3988	1.0875	3.8453	2.4416	5.9936	5.9999	1.8542

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	123.274	S1	C2	H6	114.691
S1	C3	C5	129.002	S1	C3	H7	110.053
C2	S1	C3	103.490	C2	C4	H8	120.385
C2	C4	H9	122.334	C3	C5	H10	123.064
C3	C5	H11	119.881	C4	C2	H6	121.835
C5	C3	H7	120.945	H8	C4	H9	117.273
H10	C5	H11	117.054

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.066
2	C	-0.097
3	C	-0.105
4	C	-0.248
5	C	-0.260
6	H	0.111
7	H	0.106
8	H	0.110
9	H	0.107
10	H	0.102
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
	-0.082	0.762	0.180	0.787
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.125	1.446	-0.631
y	1.446	-37.567	1.028
z	-0.631	1.028	-41.159

Traceless
	x	y	z
x	5.238	1.446	-0.631
y	1.446	0.074	1.028
z	-0.631	1.028	-5.313

Polar
3z²-r²	-10.625
x²-y²	3.443
xy	1.446
xz	-0.631
yz	1.028

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

	x	y	z
x	15.307	-0.216	-0.532
y	-0.216	10.288	0.213
z	-0.532	0.213	6.108

<r²> (average value of r²) Å²

<r²>	171.107
(<r²>)^1/2	13.081

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

using model chemistry: BLYP/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: BLYP/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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