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

Vibrational Frequencies calculated at B2PLYP=FULL/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/3-21G*

	hartrees
Energy at 0K	-551.073725
Energy at 298.15K	-551.079280
HF Energy	-550.904073
Nuclear repulsion energy	201.832403

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 B2PLYP=FULL/3-21G*

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	3273	3273	7.94
2	A	3270	3270	5.38
3	A	3206	3206	4.56
4	A	3196	3196	5.01
5	A	3186	3186	0.77
6	A	3180	3180	1.34
7	A	1666	1666	22.87
8	A	1655	1655	20.17
9	A	1490	1490	3.65
10	A	1488	1488	7.34
11	A	1362	1362	1.84
12	A	1354	1354	7.71
13	A	1118	1118	10.06
14	A	1095	1095	10.31
15	A	1035	1035	24.28
16	A	1020	1020	38.07
17	A	982	982	43.85
18	A	949	949	53.18
19	A	739	739	9.05
20	A	690	690	1.96
21	A	651	651	19.74
22	A	627	627	14.54
23	A	474	474	0.62
24	A	387	387	0.62
25	A	230	230	1.13
26	A	149	149	4.17
27	A	82	82	1.75

Unscaled Zero Point Vibrational Energy (zpe) 19275.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19275.6 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 B2PLYP=FULL/3-21G*

A	B	C
0.25260	0.09416	0.07170

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

Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.008	-0.992	-0.003
C2	1.082	0.359	0.388
C3	-1.567	-0.188	-0.024
C4	2.252	0.560	-0.224
C5	-1.797	1.125	-0.129
H6	0.757	0.981	1.217
H7	-2.386	-0.895	0.066
H8	2.928	1.337	0.110
H9	2.571	-0.047	-1.063
H10	-0.998	1.844	-0.250
H11	-2.809	1.510	-0.106

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7695	1.7684	2.7368	2.7845	2.4376	2.3964	3.7371	2.9297	3.0190	3.7688
C2	1.7695		2.7360	1.3359	3.0235	1.0855	3.7009	2.1082	2.1187	2.6334	4.0874
C3	1.7684	2.7360		3.8966	1.3368	2.8825	1.0848	4.7491	4.2688	2.1228	2.1051
C4	2.7368	1.3359	3.8966		4.0894	2.1185	4.8685	1.0835	1.0833	3.4940	5.1507
C5	2.7845	3.0235	1.3368	4.0894		2.8908	2.1121	4.7364	4.6181	1.0828	1.0830
H6	2.4376	1.0855	2.8825	2.1185	2.8908		3.8364	2.4631	3.0893	2.4444	3.8403
H7	2.3964	3.7009	1.0848	4.8685	2.1121	3.8364		5.7636	5.1534	3.0867	2.4473
H8	3.7371	2.1082	4.7491	1.0835	4.7364	2.4631	5.7636		1.8492	3.9747	5.7442
H9	2.9297	2.1187	4.2688	1.0833	4.6181	3.0893	5.1534	1.8492		4.1197	5.6821
H10	3.0190	2.6334	2.1228	3.4940	1.0828	2.4444	3.0867	3.9747	4.1197		1.8481
H11	3.7688	4.0874	2.1051	5.1507	1.0830	3.8403	2.4473	5.7442	5.6821	1.8481

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.991		S1	C2	H6	115.139
S1	C3	C5	126.904		S1	C3	H7	112.019
C2	S1	C3	101.306		C2	C4	H8	120.885
C2	C4	H9	121.936		C3	C5	H10	122.296
C3	C5	H11	120.550		C4	C2	H6	121.730
C5	C3	H7	121.076		H8	C4	H9	117.177
H10	C5	H11	117.150

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability