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

	hartrees
Energy at 0K	-552.445814
Energy at 298.15K	-552.451363
Nuclear repulsion energy	199.871466

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3386	3066	9.86
2	A	3332	3017	6.77
3	A	3297	2985	0.25
4	A	1819	1648	4.08
5	A	1538	1393	7.46
6	A	1409	1276	2.20
7	A	1142	1034	0.17
8	A	1109	1005	8.87
9	A	1081	979	23.86
10	A	801	725	2.04
11	A	683	618	12.03
12	A	398	361	0.15
13	A	214	194	0.01
14	A	77	70	0.20
15	A	3386	3066	8.19
16	A	3328	3013	13.95
17	A	3297	2985	5.98
18	A	1806	1636	40.64
19	A	1533	1388	3.85
20	A	1397	1265	24.14
21	A	1128	1022	10.46
22	A	1097	993	40.37
23	A	1081	979	47.14
24	A	780	706	8.93
25	A	665	602	13.76
26	A	429	389	1.43
27	A	70	64	4.03

Unscaled Zero Point Vibrational Energy (zpe) 20140.9 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 18237.6 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 HF/6-31G(2df,p)

A	B	C
0.50845	0.06911	0.06376

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.702
C2	0.000	1.364	-0.424
C3	0.000	-1.364	-0.424
C4	0.743	2.434	-0.248
C5	-0.743	-2.434	-0.248
H6	-0.702	1.296	-1.237
H7	0.702	-1.296	-1.237
H8	0.655	3.279	-0.907
H9	1.449	2.511	0.560
H10	-0.655	-3.279	-0.907
H11	-1.449	-2.511	0.560

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7682	1.7682	2.7164	2.7164	2.4353	2.4353	3.7112	2.9027	3.7112	2.9027
C2	1.7682		2.7272	1.3150	3.8736	1.0760	2.8686	2.0816	2.0939	4.7137	4.2521
C3	1.7682	2.7272		3.8736	1.3150	2.8686	1.0760	4.7137	4.2521	2.0816	2.0939
C4	2.7164	1.3150	3.8736		5.0899	2.0883	3.8593	1.0757	1.0754	5.9188	5.4693
C5	2.7164	3.8736	1.3150	5.0899		3.8593	2.0883	5.9188	5.4693	1.0757	1.0754
H6	2.4353	1.0760	2.8686	2.0883	3.8593		2.9484	2.4254	3.0545	4.5876	4.2757
H7	2.4353	2.8686	1.0760	3.8593	2.0883	2.9484		4.5876	4.2757	2.4254	3.0545
H8	3.7112	2.0816	4.7137	1.0757	5.9188	2.4254	4.5876		1.8366	6.6882	6.3332
H9	2.9027	2.0939	4.2521	1.0754	5.4693	3.0545	4.2757	1.8366		6.3332	5.7984
H10	3.7112	4.7137	2.0816	5.9188	1.0757	4.5876	2.4254	6.6882	6.3332		1.8366
H11	2.9027	4.2521	2.0939	5.4693	1.0754	4.2757	3.0545	6.3332	5.7984	1.8366

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	122.855	S1	C2	H6	115.637
S1	C3	C5	122.855	S1	C3	H7	115.637
C2	S1	C3	100.918	C2	C4	H8	120.751
C2	C4	H9	121.994	C3	C5	H10	120.751
C3	C5	H11	121.994	C4	C2	H6	121.381
C5	C3	H7	121.381	H8	C4	H9	117.249
H10	C5	H11	117.249

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.046
2	C	-0.131
3	C	-0.131
4	C	-0.337
5	C	-0.337
6	H	0.167
7	H	0.167
8	H	0.158
9	H	0.166
10	H	0.158
11	H	0.166

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	-1.474	1.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.943	2.185	0.000
y	2.185	-32.239	0.000
z	0.000	0.000	-37.908

Traceless
	x	y	z
x	-3.870	2.185	0.000
y	2.185	6.187	0.000
z	0.000	0.000	-2.317

Polar
3z²-r²	-4.635
x²-y²	-6.704
xy	2.185
xz	0.000
yz	0.000

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

	x	y	z
x	6.977	3.216	0.000
y	3.216	13.980	0.000
z	0.000	0.000	6.843

<r²> (average value of r²) Å²

<r²>	182.377
(<r²>)^1/2	13.505

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-552.446103
Energy at 298.15K	-552.451854
HF Energy	-552.446103
Nuclear repulsion energy	202.839959

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3392	3071	11.53	65.99	0.62	0.76
2	A	3387	3067	6.82	69.44	0.68	0.81
3	A	3334	3019	4.44	159.41	0.15	0.26
4	A	3331	3017	10.28	72.87	0.58	0.73
5	A	3304	2992	2.18	62.22	0.32	0.48
6	A	3298	2986	3.62	74.69	0.16	0.27
7	A	1816	1645	25.90	25.92	0.60	0.75
8	A	1808	1638	20.07	73.87	0.10	0.19
9	A	1544	1398	5.16	22.86	0.34	0.51
10	A	1536	1391	4.73	36.52	0.43	0.60
11	A	1412	1279	4.10	16.97	0.22	0.36
12	A	1401	1268	14.33	14.59	0.40	0.57
13	A	1148	1039	3.11	4.67	0.75	0.85
14	A	1123	1017	25.22	1.99	0.75	0.86
15	A	1114	1009	18.58	3.26	0.75	0.86
16	A	1100	996	7.92	2.02	0.53	0.69
17	A	1088	985	34.70	1.79	0.74	0.85
18	A	1045	946	41.14	1.90	0.75	0.86
19	A	799	723	10.28	1.45	0.50	0.67
20	A	740	670	2.44	4.67	0.11	0.21
21	A	690	625	17.73	3.91	0.71	0.83
22	A	663	600	9.23	7.28	0.67	0.80
23	A	487	441	0.52	5.72	0.73	0.85
24	A	395	358	0.47	4.22	0.19	0.32
25	A	232	210	1.66	4.28	0.67	0.80
26	A	141	128	4.39	4.67	0.75	0.86
27	A	89	81	1.70	9.73	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 20209.0 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 18299.2 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 HF/6-31G(2df,p)

A	B	C
0.25978	0.09347	0.07201

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.015	-0.974	0.008
C2	1.107	0.356	0.393
C3	-1.561	-0.187	-0.041
C4	2.239	0.559	-0.245
C5	-1.827	1.099	-0.116
H6	0.824	0.954	1.242
H7	-2.356	-0.911	-0.001
H8	2.924	1.321	0.081
H9	2.526	-0.029	-1.098
H10	-1.061	1.850	-0.178
H11	-2.847	1.439	-0.123

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7636	1.7621	2.7125	2.7759	2.4277	2.3717	3.7062	2.9015	3.0279	3.7457
C2	1.7636		2.7572	1.3150	3.0694	1.0759	3.7086	2.0811	2.0941	2.6948	4.1322
C3	1.7621	2.7572		3.8775	1.3156	2.9382	1.0761	4.7336	4.2241	2.1020	2.0749
C4	2.7125	1.3150	3.8775		4.1035	2.0903	4.8302	1.0759	1.0751	3.5445	5.1627
C5	2.7759	3.0694	1.3156	4.1035		2.9818	2.0819	4.7607	4.6027	1.0742	1.0751
H6	2.4277	1.0759	2.9382	2.0903	2.9818		3.8901	2.4280	3.0560	2.5243	3.9460
H7	2.3717	3.7086	1.0761	4.8302	2.0819	3.8901		5.7333	5.0805	3.0549	2.4042
H8	3.7062	2.0811	4.7336	1.0759	4.7607	2.4280	5.7333		1.8365	4.0292	5.7762
H9	2.9015	2.0941	4.2241	1.0751	4.6027	3.0560	5.0805	1.8365		4.1531	5.6545
H10	3.0279	2.6948	2.1020	3.5445	1.0742	2.5243	3.0549	4.0292	4.1531		1.8330
H11	3.7457	4.1322	2.0749	5.1627	1.0751	3.9460	2.4042	5.7762	5.6545	1.8330

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	122.886	S1	C2	H6	115.364
S1	C3	C5	128.248	S1	C3	H7	111.048
C2	S1	C3	102.894	C2	C4	H8	120.694
C2	C4	H9	122.047	C3	C5	H10	122.864
C3	C5	H11	120.096	C4	C2	H6	121.594
C5	C3	H7	120.705	H8	C4	H9	117.254
H10	C5	H11	117.039

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.032
2	C	-0.128
3	C	-0.119
4	C	-0.336
5	C	-0.365
6	H	0.170
7	H	0.169
8	H	0.160
9	H	0.169
10	H	0.156
11	H	0.156

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

	x	y	z	Total
	0.017	1.286	0.168	1.297
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.415	1.845	-0.537
y	1.845	-37.779	1.223
z	-0.537	1.223	-40.067

Traceless
	x	y	z
x	6.508	1.845	-0.537
y	1.845	-1.538	1.223
z	-0.537	1.223	-4.970

Polar
3z²-r²	-9.940
x²-y²	5.364
xy	1.845
xz	-0.537
yz	1.223

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

	x	y	z
x	12.091	0.033	-0.776
y	0.033	9.058	0.125
z	-0.776	0.125	5.676

<r²> (average value of r²) Å²

<r²>	163.852
(<r²>)^1/2	12.800

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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