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

Vibrational Frequencies calculated at MP2=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G* Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.729
C2	0.000	1.343	-0.417
C3	0.000	-1.343	-0.417
C4	0.797	2.410	-0.280
C5	-0.797	-2.410	-0.280
H6	-0.747	1.290	-1.205
H7	0.747	-1.290	-1.205
H8	0.706	3.255	-0.953
H9	1.543	2.466	0.506
H10	-0.706	-3.255	-0.953
H11	-1.543	-2.466	0.506

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7649	1.7649	2.7317	2.7317	2.4417	2.4417	3.7317	2.9170	3.7317	2.9170
C2	1.7649		2.6852	1.3394	3.8390	1.0872	2.8477	2.1083	2.1196	4.6827	4.2112
C3	1.7649	2.6852		3.8390	1.3394	2.8477	1.0872	4.6827	4.2112	2.1083	2.1196
C4	2.7317	1.3394	3.8390		5.0773	2.1203	3.8144	1.0846	1.0846	5.9002	5.4650
C5	2.7317	3.8390	1.3394	5.0773		3.8144	2.1203	5.9002	5.4650	1.0846	1.0846
H6	2.4417	1.0872	2.8477	2.1203	3.8144		2.9811	2.4571	3.0907	4.5524	4.2030
H7	2.4417	2.8477	1.0872	3.8144	2.1203	2.9811		4.5524	4.2030	2.4571	3.0907
H8	3.7317	2.1083	4.6827	1.0846	5.9002	2.4571	4.5524		1.8584	6.6621	6.3179
H9	2.9170	2.1196	4.2112	1.0846	5.4650	3.0907	4.2030	1.8584		6.3179	5.8169
H10	3.7317	4.6827	2.1083	5.9002	1.0846	4.5524	2.4571	6.6621	6.3179		1.8584
H11	2.9170	4.2112	2.1196	5.4650	1.0846	4.2030	3.0907	6.3179	5.8169	1.8584

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.681		S1	C2	H6	115.706
S1	C3	C5	122.681		S1	C3	H7	115.706
C2	S1	C3	99.055		C2	C4	H8	120.502
C2	C4	H9	121.593		C3	C5	H10	120.502
C3	C5	H11	121.593		C4	C2	H6	121.443
C5	C3	H7	121.443		H8	C4	H9	117.902
H10	C5	H11	117.902

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-553.328312
Energy at 298.15K	-553.333829
HF Energy	-552.467578
Nuclear repulsion energy	202.746252

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 MP2=FULL/6-311G*

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	3292	3118	5.16
2	A	3290	3116	4.81
3	A	3214	3044	6.61
4	A	3201	3032	7.44
5	A	3190	3021	0.59
6	A	3184	3016	1.50
7	A	1655	1568	24.50
8	A	1644	1557	24.14
9	A	1441	1364	3.80
10	A	1437	1361	7.76
11	A	1324	1254	1.94
12	A	1318	1249	7.96
13	A	1081	1024	8.41
14	A	1056	1000	15.40
15	A	1004	951	34.47
16	A	989	936	42.11
17	A	906	858	36.70
18	A	863	818	43.17
19	A	766	725	7.42
20	A	720	682	4.95
21	A	643	609	17.87
22	A	607	575	16.95
23	A	461	437	0.37
24	A	379	359	0.38
25	A	237	224	1.48
26	A	149	141	4.50
27	A	94	89	1.74

Unscaled Zero Point Vibrational Energy (zpe) 19071.7 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 18062.8 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 MP2=FULL/6-311G*

A	B	C
0.24393	0.09760	0.07345

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.001	-1.007	-0.019
C2	1.069	0.317	0.423
C3	-1.547	-0.169	-0.020
C4	2.205	0.583	-0.234
C5	-1.741	1.154	-0.127
H6	0.786	0.861	1.322
H7	-2.388	-0.849	0.088
H8	2.889	1.341	0.133
H9	2.478	0.049	-1.137
H10	-0.920	1.848	-0.265
H11	-2.745	1.559	-0.086

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7585	1.7586	2.7279	2.7760	2.4302	2.3944	3.7265	2.9172	3.0096	3.7574
C2	1.7585		2.6971	1.3395	2.9824	1.0880	3.6631	2.1084	2.1196	2.6027	4.0433
C3	1.7586	2.6971		3.8327	1.3408	2.8815	1.0868	4.6881	4.1827	2.1265	2.1034
C4	2.7279	1.3395	3.8327		3.9882	2.1242	4.8217	1.0847	1.0843	3.3717	5.0478
C5	2.7760	2.9824	1.3408	3.9882		2.9265	2.1156	4.6402	4.4764	1.0839	1.0840
H6	2.4302	1.0880	2.8815	2.1242	2.9265		3.8100	2.4628	3.0935	2.5301	3.8647
H7	2.3944	3.6631	1.0868	4.8217	2.1156	3.8100		5.7130	5.0973	3.0910	2.4403
H8	3.7265	2.1084	4.6881	1.0847	4.6402	2.4628	5.7130		1.8583	3.8628	5.6423
H9	2.9172	2.1196	4.1827	1.0843	4.4764	3.0935	5.0973	1.8583		3.9427	5.5378
H10	3.0096	2.6027	2.1265	3.3717	1.0839	2.5301	3.0910	3.8628	3.9427		1.8567
H11	3.7574	4.0433	2.1034	5.0478	1.0840	3.8647	2.4403	5.6423	5.5378	1.8567

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.847		S1	C2	H6	115.214
S1	C3	C5	126.659		S1	C3	H7	112.438
C2	S1	C3	100.147		C2	C4	H8	120.491
C2	C4	H9	121.611		C3	C5	H10	122.203
C3	C5	H11	119.953		C4	C2	H6	121.765
C5	C3	H7	120.901		H8	C4	H9	117.896
H10	C5	H11	117.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability