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

Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-553.223868
Energy at 298.15K	-553.229348
HF Energy	-552.457836
Nuclear repulsion energy	200.863354

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 MP3=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	3291	3291	6.63
2	A	3288	3288	4.88
3	A	3230	3230	4.34
4	A	3213	3213	5.49
5	A	3194	3194	1.04
6	A	3187	3187	1.88
7	A	1677	1677	29.25
8	A	1665	1665	32.03
9	A	1431	1431	4.47
10	A	1428	1428	5.83
11	A	1303	1303	3.23
12	A	1290	1290	10.46
13	A	1062	1062	6.02
14	A	1036	1036	9.64
15	A	992	992	28.86
16	A	981	981	30.98
17	A	953	953	23.00
18	A	912	912	33.27
19	A	747	747	10.58
20	A	700	700	4.55
21	A	634	634	17.19
22	A	605	605	13.91
23	A	453	453	0.16
24	A	371	371	0.51
25	A	232	232	1.13
26	A	143	143	3.33
27	A	81	81	1.33

Unscaled Zero Point Vibrational Energy (zpe) 19050.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19050.1 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 MP3=FULL/aug-cc-pVDZ

A	B	C
0.24276	0.09496	0.07171

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

Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.003	-1.011	0.002
C2	1.085	0.342	0.412
C3	-1.566	-0.177	-0.044
C4	2.235	0.577	-0.247
C5	-1.776	1.152	-0.117
H6	0.789	0.930	1.286
H7	-2.403	-0.879	-0.002
H8	2.921	1.354	0.097
H9	2.520	-0.005	-1.126
H10	-0.957	1.870	-0.184
H11	-2.796	1.540	-0.120

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7801	1.7772	2.7501	2.8025	2.4559	2.4097	3.7567	2.9354	3.0417	3.7887
C2	1.7801		2.7396	1.3456	3.0201	1.0941	3.7188	2.1193	2.1314	2.6187	4.0963
C3	1.7772	2.7396		3.8801	1.3473	2.9221	1.0930	4.7426	4.2302	2.1402	2.1135
C4	2.7501	1.3456	3.8801		4.0537	2.1364	4.8670	1.0923	1.0919	3.4440	5.1235
C5	2.8025	3.0201	1.3473	4.0537		2.9321	2.1281	4.7056	4.5618	1.0914	1.0913
H6	2.4559	1.0941	2.9221	2.1364	2.9321		3.8883	2.4770	3.1122	2.4680	3.8987
H7	2.4097	3.7188	1.0930	4.8670	2.1281	3.8883		5.7737	5.1245	3.1111	2.4532
H8	3.7567	2.1193	4.7426	1.0923	4.7056	2.4770	5.7737		1.8722	3.9214	5.7234
H9	2.9354	2.1314	4.2302	1.0919	4.5618	3.1122	5.1245	1.8722		4.0609	5.6265
H10	3.0417	2.6187	2.1402	3.4440	1.0914	2.4680	3.1111	3.9214	4.0609		1.8695
H11	3.7887	4.0963	2.1135	5.1235	1.0913	3.8987	2.4532	5.7234	5.6265	1.8695

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.629		S1	C2	H6	115.313
S1	C3	C5	126.983		S1	C3	H7	111.968
C2	S1	C3	100.729		C2	C4	H8	120.399
C2	C4	H9	121.603		C3	C5	H10	122.361
C3	C5	H11	119.788		C4	C2	H6	121.914
C5	C3	H7	121.049		H8	C4	H9	117.991
H10	C5	H11	117.849

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability