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 PBEPBE/6-31G*

	hartrees
Energy at 0K	-553.764741
Energy at 298.15K	-553.769593
Nuclear repulsion energy	197.223937

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3148	9.95
2	A	3115	3071	2.62
3	A	3104	3059	7.64
4	A	1636	1613	4.94
5	A	1396	1376	8.92
6	A	1283	1265	0.01
7	A	1037	1022	0.89
8	A	946	932	0.56
9	A	835	823	3.92
10	A	709	699	0.10
11	A	598	590	1.54
12	A	393	388	0.98
13	A	172	169	0.07
14	A	35	34	0.01
15	A	3194	3148	1.35
16	A	3115	3070	2.72
17	A	3104	3059	0.41
18	A	1614	1591	130.40
19	A	1389	1369	8.45
20	A	1255	1238	13.23
21	A	1008	993	25.03
22	A	947	933	62.57
23	A	836	824	67.99
24	A	720	709	34.59
25	A	538	531	19.96
26	A	380	375	3.42
27	A	34	33	0.85

Unscaled Zero Point Vibrational Energy (zpe) 18292.1 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 18030.5 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 PBEPBE/6-31G*

A	B	C
0.61624	0.06537	0.05942

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.635
C2	0.000	1.370	-0.486
C3	0.000	-1.370	-0.486
C4	0.258	2.637	-0.117
C5	-0.258	-2.637	-0.117
H6	-0.270	1.119	-1.519
H7	0.270	-1.119	-1.519
H8	0.195	3.446	-0.851
H9	0.523	2.911	0.908
H10	-0.195	-3.446	-0.851
H11	-0.523	-2.911	0.908

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7706	1.7706	2.7546	2.7546	2.4424	2.4424	3.7575	2.9700	3.7575	2.9700
C2	1.7706		2.7407	1.3443	4.0328	1.0967	2.7086	2.1161	2.1426	4.8337	4.5328
C3	1.7706	2.7407		4.0328	1.3443	2.7086	1.0967	4.8337	4.5328	2.1161	2.1426
C4	2.7546	1.3443	4.0328		5.2996	2.1323	4.0092	1.0933	1.0943	6.1436	5.6959
C5	2.7546	4.0328	1.3443	5.2996		4.0092	2.1323	6.1436	5.6959	1.0933	1.0943
H6	2.4424	1.0967	2.7086	2.1323	4.0092		2.3022	2.4647	3.1193	4.6139	4.7112
H7	2.4424	2.7086	1.0967	4.0092	2.1323	2.3022		4.6139	4.7112	2.4647	3.1193
H8	3.7575	2.1161	4.8337	1.0933	6.1436	2.4647	4.6139		1.8678	6.9022	6.6344
H9	2.9700	2.1426	4.5328	1.0943	5.6959	3.1193	4.7112	1.8678		6.6344	5.9149
H10	3.7575	4.8337	2.1161	6.1436	1.0933	4.6139	2.4647	6.9022	6.6344		1.8678
H11	2.9700	4.5328	2.1426	5.6959	1.0943	4.7112	3.1193	6.6344	5.9149	1.8678

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	123.766	S1	C2	H6	114.774
S1	C3	C5	123.766	S1	C3	H7	114.774
C2	S1	C3	101.420	C2	C4	H8	120.123
C2	C4	H9	122.618	C3	C5	H10	120.123
C3	C5	H11	122.618	C4	C2	H6	121.415
C5	C3	H7	121.415	H8	C4	H9	117.256
H10	C5	H11	117.256

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.235
2	C	-0.270
3	C	-0.270
4	C	-0.353
5	C	-0.353
6	H	0.175
7	H	0.175
8	H	0.164
9	H	0.165
10	H	0.164
11	H	0.165

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	-1.160	1.160
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.353	0.669	0.000
y	0.669	-32.819	0.000
z	0.000	0.000	-35.046

Traceless
	x	y	z
x	-7.420	0.669	0.000
y	0.669	5.381	0.000
z	0.000	0.000	2.039

Polar
3z²-r²	4.079
x²-y²	-8.534
xy	0.669
xz	0.000
yz	0.000

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

	x	y	z
x	4.140	1.410	0.000
y	1.410	16.809	0.000
z	0.000	0.000	7.602

<r²> (average value of r²) Å²

<r²>	190.662
(<r²>)^1/2	13.808

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-553.765909
Energy at 298.15K	-553.771213
HF Energy	-553.765909
Nuclear repulsion energy	200.444798

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3146	7.34
2	A	3190	3145	5.60
3	A	3123	3078	4.11
4	A	3110	3065	4.82
5	A	3105	3061	1.59
6	A	3097	3053	2.93
7	A	1626	1603	44.33
8	A	1616	1593	28.16
9	A	1393	1373	3.23
10	A	1390	1370	8.11
11	A	1274	1256	1.71
12	A	1260	1242	8.27
13	A	1034	1019	13.50
14	A	1006	992	9.27
15	A	966	953	26.79
16	A	947	934	37.36
17	A	867	855	33.03
18	A	833	821	37.99
19	A	725	714	12.96
20	A	681	671	4.48
21	A	606	597	12.01
22	A	586	578	13.09
23	A	455	449	0.64
24	A	355	350	0.56
25	A	216	213	1.00
26	A	152	150	4.62
27	A	94	92	1.06

Unscaled Zero Point Vibrational Energy (zpe) 18449.0 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 18185.2 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 PBEPBE/6-31G*

A	B	C
0.26575	0.08984	0.06940

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.025	-0.967	0.003
C2	1.084	0.414	0.328
C3	-1.580	-0.220	-0.006
C4	2.318	0.535	-0.191
C5	-1.884	1.084	-0.138
H6	0.689	1.128	1.061
H7	-2.365	-0.975	0.125
H8	2.979	1.344	0.135
H9	2.713	-0.168	-0.931
H10	-1.124	1.853	-0.303
H11	-2.927	1.410	-0.089

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7697	1.7705	2.7475	2.8049	2.4390	2.3935	3.7522	2.9549	3.0605	3.7909
C2	1.7697		2.7589	1.3444	3.0776	1.0975	3.7235	2.1195	2.1393	2.7103	4.1533
C3	1.7705	2.7589		3.9754	1.3455	2.8471	1.0963	4.8220	4.3919	2.1440	2.1163
C4	2.7475	1.3444	3.9754		4.2382	2.1392	4.9307	1.0944	1.0943	3.6883	5.3185
C5	2.8049	3.0776	1.3455	4.2382		2.8385	2.1301	4.8771	4.8296	1.0938	1.0939
H6	2.4390	1.0975	2.8471	2.1392	2.8385		3.8242	2.4796	3.1220	2.3821	3.8043
H7	2.3935	3.7235	1.0963	4.9307	2.1301	3.8242		5.8251	5.2487	3.1177	2.4594
H8	3.7522	2.1195	4.8220	1.0944	4.8771	2.4796	5.8251		1.8695	4.1577	5.9100
H9	2.9549	2.1393	4.3919	1.0943	4.8296	3.1220	5.2487	1.8695		4.3823	5.9164
H10	3.0605	2.7103	2.1440	3.6883	1.0938	2.3821	3.1177	4.1577	4.3823		1.8683
H11	3.7909	4.1533	2.1163	5.3185	1.0939	3.8043	2.4594	5.9100	5.9164	1.8683

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	123.261	S1	C2	H6	114.518
S1	C3	C5	127.842	S1	C3	H7	111.020
C2	S1	C3	102.394	C2	C4	H8	120.365
C2	C4	H9	122.289	C3	C5	H10	122.699
C3	C5	H11	120.002	C4	C2	H6	122.009
C5	C3	H7	121.136	H8	C4	H9	117.336
H10	C5	H11	117.297

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.211
2	C	-0.273
3	C	-0.282
4	C	-0.335
5	C	-0.347
6	H	0.183
7	H	0.182
8	H	0.165
9	H	0.170
10	H	0.163
11	H	0.163

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

	x	y	z	Total
	-0.105	0.947	0.230	0.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.460	1.492	-0.794
y	1.492	-36.686	1.102
z	-0.794	1.102	-40.132

Traceless
	x	y	z
x	5.949	1.492	-0.794
y	1.492	-0.390	1.102
z	-0.794	1.102	-5.559

Polar
3z²-r²	-11.118
x²-y²	4.226
xy	1.492
xz	-0.794
yz	1.102

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

	x	y	z
x	13.521	-0.026	-0.732
y	-0.026	9.059	0.259
z	-0.732	0.259	4.753

<r²> (average value of r²) Å²

<r²>	168.074
(<r²>)^1/2	12.964

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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