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

Vibrational Frequencies calculated at B2PLYP=FULLultrafine/STO-3G

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

Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/STO-3G

	hartrees
Energy at 0K	-547.428204
Energy at 298.15K
HF Energy	-547.332784
Nuclear repulsion energy	199.465496

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=FULLultrafine/STO-3G

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	3589	3589	0.03
2	A	3587	3587	0.10
3	A	3478	3478	2.48
4	A	3475	3475	1.00
5	A	3437	3437	24.36
6	A	3432	3432	30.90
7	A	1807	1807	37.70
8	A	1799	1799	11.79
9	A	1583	1583	5.24
10	A	1568	1568	17.70
11	A	1425	1425	2.72
12	A	1410	1410	13.09
13	A	1152	1152	15.84
14	A	1127	1127	1.83
15	A	1107	1107	7.36
16	A	1101	1101	18.80
17	A	962	962	17.55
18	A	949	949	19.74
19	A	826	826	19.39
20	A	784	784	2.21
21	A	641	641	2.77
22	A	623	623	4.48
23	A	499	499	1.20
24	A	387	387	0.08
25	A	239	239	0.64
26	A	129	129	1.31
27	A	78	78	0.62

Unscaled Zero Point Vibrational Energy (zpe) 20596.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20596.1 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 B2PLYP=FULLultrafine/STO-3G

A	B	C
0.27933	0.08693	0.06714

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

Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.048	-0.955	-0.001
C2	1.071	0.490	0.197
C3	-1.585	-0.247	0.025
C4	2.378	0.512	-0.109
C5	-1.964	1.033	-0.111
H6	0.597	1.371	0.649
H7	-2.355	-1.021	0.153
H8	2.989	1.398	0.087
H9	2.891	-0.347	-0.554
H10	-1.262	1.857	-0.265
H11	-3.024	1.304	-0.069

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7817	1.7806	2.7552	2.8313	2.4771	2.4087	3.7679	2.9596	3.1141	3.8142
C2	1.7817		2.7621	1.3423	3.0988	1.0980	3.7446	2.1251	2.1397	2.7434	4.1835
C3	1.7806	2.7621		4.0373	1.3423	2.7872	1.0989	4.8617	4.5151	2.1490	2.1178
C4	2.7552	1.3423	4.0373		4.3731	2.1178	4.9815	1.0947	1.0952	3.8835	5.4595
C5	2.8313	3.0988	1.3423	4.3731		2.6924	2.1079	4.9705	5.0674	1.0937	1.0945
H6	2.4771	1.0980	2.7872	2.1178	2.6924		3.8316	2.4575	3.1088	2.1274	3.6915
H7	2.4087	3.7446	1.0989	4.9815	2.1079	3.8316		5.8664	5.3362	3.1073	2.4300
H8	3.7679	2.1251	4.8617	1.0947	4.9705	2.4575	5.8664		1.8622	4.2900	6.0155
H9	2.9596	2.1397	4.5151	1.0952	5.0674	3.1088	5.3362	1.8622		4.7110	6.1605
H10	3.1141	2.7434	2.1490	3.8835	1.0937	2.1274	3.1073	4.2900	4.7110		1.8571
H11	3.8142	4.1835	2.1178	5.4595	1.0945	3.6915	2.4300	6.0155	6.1605	1.8571

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	123.143		S1	C2	H6	116.666
S1	C3	C5	129.559		S1	C3	H7	111.341
C2	S1	C3	101.675		C2	C4	H8	121.055
C2	C4	H9	122.438		C3	C5	H10	123.495
C3	C5	H11	120.369		C4	C2	H6	120.088
C5	C3	H7	119.084		H8	C4	H9	116.504
H10	C5	H11	116.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability