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

Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-553.230111
Energy at 298.15K	-553.235565
HF Energy	-552.457485
Nuclear repulsion energy	200.632621

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 CCSD=FULL/aug-cc-pVDZ

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	3270	3270	7.14
2	A	3265	3265	5.25
3	A	3204	3204	5.09
4	A	3190	3190	6.13
5	A	3172	3172	1.47
6	A	3164	3164	2.60
7	A	1666	1666	27.14
8	A	1656	1656	28.65
9	A	1427	1427	4.76
10	A	1423	1423	5.47
11	A	1298	1298	3.24
12	A	1286	1286	11.01
13	A	1058	1058	6.03
14	A	1032	1032	8.87
15	A	986	986	29.18
16	A	975	975	30.24
17	A	947	947	21.01
18	A	907	907	31.79
19	A	744	744	9.69
20	A	697	697	4.19
21	A	630	630	16.74
22	A	600	600	13.24
23	A	450	450	0.18
24	A	370	370	0.47
25	A	231	231	1.11
26	A	140	140	3.13
27	A	81	81	1.31

Unscaled Zero Point Vibrational Energy (zpe) 18933.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18933.7 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 CCSD=FULL/aug-cc-pVDZ

A	B	C
0.24152	0.09486	0.07160

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

Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.004	-1.013	0.002
C2	1.087	0.340	0.415
C3	-1.566	-0.176	-0.046
C4	2.234	0.580	-0.251
C5	-1.777	1.154	-0.116
H6	0.798	0.921	1.297
H7	-2.405	-0.879	-0.011
H8	2.922	1.357	0.094
H9	2.514	0.004	-1.136
H10	-0.959	1.875	-0.175
H11	-2.799	1.542	-0.121

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7817	1.7789	2.7527	2.8072	2.4598	2.4118	3.7611	2.9384	3.0494	3.7942
C2	1.7817		2.7417	1.3474	3.0251	1.0957	3.7229	2.1226	2.1344	2.6254	4.1033
C3	1.7789	2.7417		3.8795	1.3489	2.9320	1.0950	4.7448	4.2269	2.1434	2.1163
C4	2.7527	1.3474	3.8795		4.0542	2.1387	4.8685	1.0938	1.0934	3.4460	5.1256
C5	2.8072	3.0251	1.3489	4.0542		2.9467	2.1303	4.7086	4.5587	1.0927	1.0929
H6	2.4598	1.0957	2.9320	2.1387	2.9467		3.9000	2.4798	3.1161	2.4827	3.9163
H7	2.4118	3.7229	1.0950	4.8685	2.1303	3.9000		5.7782	5.1226	3.1152	2.4552
H8	3.7611	2.1226	4.7448	1.0938	4.7086	2.4798	5.7782		1.8742	3.9246	5.7284
H9	2.9384	2.1344	4.2269	1.0934	4.5587	3.1161	5.1226	1.8742		4.0604	5.6237
H10	3.0494	2.6254	2.1434	3.4460	1.0927	2.4827	3.1152	3.9246	4.0604		1.8712
H11	3.7942	4.1033	2.1163	5.1256	1.0929	3.9163	2.4552	5.7284	5.6237	1.8712

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.602		S1	C2	H6	115.409
S1	C3	C5	127.131		S1	C3	H7	111.908
C2	S1	C3	100.711		C2	C4	H8	120.442
C2	C4	H9	121.613		C3	C5	H10	122.432
C3	C5	H11	119.792		C4	C2	H6	121.838
C5	C3	H7	120.962		H8	C4	H9	117.940
H10	C5	H11	117.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability