CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at mPW1PW91/6-31G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G** Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.650
C2	0.000	1.360	-0.470
C3	0.000	-1.360	-0.470
C4	0.446	2.573	-0.150
C5	-0.446	-2.573	-0.150
H6	-0.451	1.161	-1.438
H7	0.451	-1.161	-1.438
H8	0.355	3.391	-0.854
H9	0.895	2.789	0.813
H10	-0.355	-3.391	-0.854
H11	-0.895	-2.789	0.813

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7612	1.7612	2.7306	2.7306	2.4311	2.4311	3.7264	2.9340	3.7264	2.9340
C2	1.7612		2.7193	1.3314	3.9705	1.0864	2.7378	2.0976	2.1193	4.7794	4.4341
C3	1.7612	2.7193		3.9705	1.3314	2.7378	1.0864	4.7794	4.4341	2.0976	2.1193
C4	2.7306	1.3314	3.9705		5.2221	2.1110	3.9500	1.0835	1.0844	6.0583	5.6103
C5	2.7306	3.9705	1.3314	5.2221		3.9500	2.1110	6.0583	5.6103	1.0835	1.0844
H6	2.4311	1.0864	2.7378	2.1110	3.9500		2.4914	2.4418	3.0872	4.5905	4.5686
H7	2.4311	2.7378	1.0864	3.9500	2.1110	2.4914		4.5905	4.5686	2.4418	3.0872
H8	3.7264	2.0976	4.7794	1.0835	6.0583	2.4418	4.5905		1.8530	6.8191	6.5221
H9	2.9340	2.1193	4.4341	1.0844	5.6103	3.0872	4.5686	1.8530		6.5221	5.8588
H10	3.7264	4.7794	2.0976	6.0583	1.0835	4.5905	2.4418	6.8191	6.5221		1.8530
H11	2.9340	4.4341	2.1193	5.6103	1.0844	4.5686	3.0872	6.5221	5.8588	1.8530

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	123.400	S1	C2	H6	115.181
S1	C3	C5	123.400	S1	C3	H7	115.181
C2	S1	C3	101.069	C2	C4	H8	120.240
C2	C4	H9	122.294	C3	C5	H10	120.240
C3	C5	H11	122.294	C4	C2	H6	121.316
C5	C3	H7	121.316	H8	C4	H9	117.461
H10	C5	H11	117.461

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-554.140858
Energy at 298.15K	-554.146350
HF Energy	-554.140858
Nuclear repulsion energy	202.120564

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	3128	5.92
2	A	3286	3127	4.20
3	A	3219	3063	4.08
4	A	3205	3050	4.81
5	A	3193	3038	1.06
6	A	3188	3034	1.44
7	A	1695	1613	38.79
8	A	1685	1603	28.61
9	A	1434	1364	3.94
10	A	1431	1362	6.19
11	A	1314	1251	2.15
12	A	1300	1237	8.75
13	A	1069	1017	10.72
14	A	1040	989	13.65
15	A	1013	964	25.12
16	A	996	948	34.44
17	A	939	893	34.85
18	A	903	859	42.45
19	A	757	721	12.25
20	A	710	675	4.37
21	A	635	605	14.30
22	A	614	584	12.60
23	A	468	446	0.64
24	A	369	351	0.59
25	A	223	212	1.18
26	A	150	143	4.70
27	A	92	87	1.39

Unscaled Zero Point Vibrational Energy (zpe) 19108.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 18181.4 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 mPW1PW91/6-31G**

A	B	C
0.26525	0.09214	0.07093

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.021	-0.968	0.004
C2	1.079	0.396	0.345
C3	-1.566	-0.209	-0.015
C4	2.284	0.539	-0.204
C5	-1.850	1.088	-0.133
H6	0.711	1.078	1.107
H7	-2.356	-0.946	0.093
H8	2.944	1.335	0.122
H9	2.651	-0.133	-0.972
H10	-1.085	1.843	-0.273
H11	-2.880	1.422	-0.100

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7594	1.7590	2.7265	2.7823	2.4249	2.3789	3.7229	2.9265	3.0325	3.7595
C2	1.7594		2.7371	1.3315	3.0468	1.0872	3.6968	2.0998	2.1173	2.6747	4.1137
C3	1.7590	2.7371		3.9265	1.3327	2.8468	1.0861	4.7690	4.3245	2.1232	2.0959
C4	2.7265	1.3315	3.9265		4.1704	2.1171	4.8811	1.0843	1.0842	3.6127	5.2399
C5	2.7823	3.0468	1.3327	4.1704		2.8458	2.1083	4.8068	4.7375	1.0838	1.0838
H6	2.4249	1.0872	2.8468	2.1171	2.8458		3.8131	2.4536	3.0903	2.3904	3.8045
H7	2.3789	3.6968	1.0861	4.8811	2.1083	3.8131		5.7704	5.1830	3.0869	2.4328
H8	3.7229	2.0998	4.7690	1.0843	4.8068	2.4536	5.7704		1.8539	4.0796	5.8290
H9	2.9265	2.1173	4.3245	1.0842	4.7375	3.0903	5.1830	1.8539		4.2828	5.8107
H10	3.0325	2.6747	2.1232	3.6127	1.0838	2.3904	3.0869	4.0796	4.2828		1.8523
H11	3.7595	4.1137	2.0959	5.2399	1.0838	3.8045	2.4328	5.8290	5.8107	1.8523

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	123.198	S1	C2	H6	114.765
S1	C3	C5	127.770	S1	C3	H7	111.263
C2	S1	C3	102.146	C2	C4	H8	120.387
C2	C4	H9	122.105	C3	C5	H10	122.620
C3	C5	H11	119.958	C4	C2	H6	121.839
C5	C3	H7	120.966	H8	C4	H9	117.502
H10	C5	H11	117.420

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	S	0.217
2	C	-0.274
3	C	-0.279
4	C	-0.277
5	C	-0.291
6	H	0.166
7	H	0.165
8	H	0.144
9	H	0.149
10	H	0.140
11	H	0.141

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

	x	y	z	Total
	-0.079	1.061	0.210	1.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.121	1.586	-0.778
y	1.586	-36.721	1.159
z	-0.778	1.159	-39.935

Traceless
	x	y	z
x	6.207	1.586	-0.778
y	1.586	-0.693	1.159
z	-0.778	1.159	-5.514

Polar
3z²-r²	-11.029
x²-y²	4.600
xy	1.586
xz	-0.778
yz	1.159

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

	x	y	z
x	12.743	-0.008	-0.774
y	-0.008	8.903	0.232
z	-0.774	0.232	4.843

<r²> (average value of r²) Å²

<r²>	165.045
(<r²>)^1/2	12.847

	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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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