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 B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-554.134123
Energy at 298.15K	-554.139136
Nuclear repulsion energy	199.523253

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3132	2.33
2	A	3269	3131	5.11
3	A	3188	3053	3.62
4	A	3187	3052	1.52
5	A	3174	3039	2.30
6	A	3173	3039	3.73
7	A	1687	1616	4.17
8	A	1664	1594	133.22
9	A	1421	1361	7.53
10	A	1416	1356	4.91
11	A	1325	1269	0.27
12	A	1272	1218	16.25
13	A	1060	1015	0.54
14	A	1021	978	25.07
15	A	991	950	33.48
16	A	982	941	3.07
17	A	898	860	56.59
18	A	897	859	7.94
19	A	753	721	37.20
20	A	733	702	0.44
21	A	620	593	0.07
22	A	560	536	16.66
23	A	409	391	0.56
24	A	380	364	4.65
25	A	183	175	0.20
26	A	39	37	0.49
27	A	20	19	0.07

Unscaled Zero Point Vibrational Energy (zpe) 18796.0 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 18001.0 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 B1B95/6-31G(2df,p)

A	B	C
0.63704	0.06679	0.06064

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	-0.620	-0.064
C2	1.354	0.485	-0.018
C3	-1.355	0.485	-0.033
C4	2.622	0.103	0.084
C5	-2.621	0.103	0.090
H6	1.085	1.534	-0.097
H7	-1.089	1.530	-0.148
H8	3.415	0.840	0.083
H9	2.912	-0.938	0.167
H10	-3.416	0.837	0.072
H11	-2.908	-0.935	0.207

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7487	1.7486	2.7241	2.7237	2.4119	2.4119	3.7169	2.9379	3.7165	2.9372
C2	1.7487		2.7093	1.3284	3.9954	1.0854	2.6602	2.0936	2.1177	4.7842	4.4979
C3	1.7486	2.7093		3.9973	1.3284	2.6567	1.0854	4.7848	4.5019	2.0937	2.1175
C4	2.7241	1.3284	3.9973		5.2437	2.1081	3.9827	1.0822	1.0833	6.0829	5.6278
C5	2.7237	3.9954	1.3284	5.2437		3.9773	2.1081	6.0813	5.6305	1.0822	1.0832
H6	2.4119	1.0854	2.6567	2.1081	3.9773		2.1740	2.4383	3.0847	4.5577	4.7040
H7	2.4119	2.6602	1.0854	3.9827	2.1081	2.1740		4.5623	4.7109	2.4385	3.0846
H8	3.7169	2.0936	4.7848	1.0822	6.0813	2.4383	4.5623		1.8491	6.8313	6.5682
H9	2.9379	2.1177	4.5019	1.0833	5.6305	3.0847	4.7109	1.8491		6.5726	5.8193
H10	3.7165	4.7842	2.0937	6.0829	1.0822	4.5577	2.4385	6.8313	6.5726		1.8490
H11	2.9372	4.4979	2.1175	5.6278	1.0832	4.7040	3.0846	6.5682	5.8193	1.8490

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	124.006	S1	C2	H6	114.612
S1	C3	C5	123.981	S1	C3	H7	114.625
C2	S1	C3	101.552	C2	C4	H8	120.222
C2	C4	H9	122.505	C3	C5	H10	120.232
C3	C5	H11	122.494	C4	C2	H6	121.374
C5	C3	H7	121.379	H8	C4	H9	117.273
H10	C5	H11	117.274

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	S	-0.001
2	C	-0.042
3	C	-0.042
4	C	-0.359
5	C	-0.358
6	H	0.130
7	H	0.130
8	H	0.134
9	H	0.137
10	H	0.135
11	H	0.137

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

	x	y	z	Total
	-0.007	1.176	-0.002	1.177
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.983	-0.007	0.003
y	-0.007	-34.639	-0.497
z	0.003	-0.497	-41.149

Traceless
	x	y	z
x	4.911	-0.007	0.003
y	-0.007	2.426	-0.497
z	0.003	-0.497	-7.338

Polar
3z²-r²	-14.675
x²-y²	1.657
xy	-0.007
xz	0.003
yz	-0.497

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

	x	y	z
x	16.614	-0.003	-0.023
y	-0.003	7.858	-0.163
z	-0.023	-0.163	4.707

<r²> (average value of r²) Å²

<r²>	187.017
(<r²>)^1/2	13.675

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-554.134286
Energy at 298.15K	-554.139821
HF Energy	-554.134286
Nuclear repulsion energy	203.126596

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3139	6.00
2	A	3275	3137	3.39
3	A	3207	3072	3.10
4	A	3194	3059	4.28
5	A	3183	3049	0.86
6	A	3177	3043	1.37
7	A	1685	1613	40.07
8	A	1675	1604	27.15
9	A	1423	1362	3.66
10	A	1419	1359	5.58
11	A	1299	1244	2.74
12	A	1284	1230	8.59
13	A	1057	1013	5.26
14	A	1025	982	20.52
15	A	1021	978	21.87
16	A	999	957	18.94
17	A	940	900	29.41
18	A	905	867	34.58
19	A	759	727	13.54
20	A	713	683	4.51
21	A	635	608	11.72
22	A	614	588	10.15
23	A	464	444	0.53
24	A	364	348	0.51
25	A	243	233	1.08
26	A	157	150	4.60
27	A	94	90	0.96

Unscaled Zero Point Vibrational Energy (zpe) 19044.4 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 18238.8 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 B1B95/6-31G(2df,p)

A	B	C
0.27005	0.09290	0.07147

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.022	-0.960	0.007
C2	1.066	0.406	0.326
C3	-1.558	-0.214	-0.014
C4	2.281	0.530	-0.193
C5	-1.846	1.077	-0.132
H6	0.676	1.109	1.055
H7	-2.341	-0.956	0.092
H8	2.935	1.334	0.121
H9	2.666	-0.167	-0.927
H10	-1.083	1.832	-0.270
H11	-2.875	1.410	-0.101

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7481	1.7473	2.7132	2.7673	2.4095	2.3649	3.7089	2.9134	3.0156	3.7445
C2	1.7481		2.7175	1.3271	3.0233	1.0853	3.6768	2.0964	2.1110	2.6478	4.0892
C3	1.7473	2.7175		3.9144	1.3282	2.8075	1.0842	4.7535	4.3213	2.1161	2.0929
C4	2.7132	1.3271	3.9144		4.1634	2.1139	4.8636	1.0825	1.0825	3.6084	5.2312
C5	2.7673	3.0233	1.3282	4.1634		2.7872	2.1047	4.7939	4.7470	1.0820	1.0819
H6	2.4095	1.0853	2.8075	2.1139	2.7872		3.7809	2.4544	3.0844	2.3179	3.7459
H7	2.3649	3.6768	1.0842	4.8636	2.1047	3.7809		5.7514	5.1700	3.0803	2.4335
H8	3.7089	2.0964	4.7535	1.0825	4.7939	2.4544	5.7514		1.8499	4.0674	5.8140
H9	2.9134	2.1110	4.3213	1.0825	4.7470	3.0844	5.1700	1.8499		4.2992	5.8195
H10	3.0156	2.6478	2.1161	3.6084	1.0820	2.3179	3.0803	4.0674	4.2992		1.8483
H11	3.7445	4.0892	2.0929	5.2312	1.0819	3.7459	2.4335	5.8140	5.8195	1.8483

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	123.258	S1	C2	H6	114.471
S1	C3	C5	127.738	S1	C3	H7	111.105
C2	S1	C3	102.055	C2	C4	H8	120.585
C2	C4	H9	122.013	C3	C5	H10	122.475
C3	C5	H11	120.201	C4	C2	H6	122.074
C5	C3	H7	121.157	H8	C4	H9	117.394
H10	C5	H11	117.322

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	S	-0.038
2	C	-0.054
3	C	-0.063
4	C	-0.335
5	C	-0.345
6	H	0.143
7	H	0.140
8	H	0.138
9	H	0.144
10	H	0.134
11	H	0.135

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

	x	y	z	Total
	-0.100	0.963	0.197	0.988
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.340	1.515	-0.650
y	1.515	-36.571	1.092
z	-0.650	1.092	-39.712

Traceless
	x	y	z
x	5.801	1.515	-0.650
y	1.515	-0.544	1.092
z	-0.650	1.092	-5.257

Polar
3z²-r²	-10.514
x²-y²	4.230
xy	1.515
xz	-0.650
yz	1.092

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

	x	y	z
x	13.204	-0.068	-0.631
y	-0.068	9.222	0.183
z	-0.631	0.183	5.434

<r²> (average value of r²) Å²

<r²>	163.747
(<r²>)^1/2	12.796

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

using model chemistry: B1B95/6-31G(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: B1B95/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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