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

Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/6-31G**

	hartrees
Energy at 0K	-553.847172
Energy at 298.15K
HF Energy	-553.614600
Nuclear repulsion energy	201.763297

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/6-31G**

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	3301	3301	7.43
2	A	3297	3297	5.64
3	A	3228	3228	5.90
4	A	3216	3216	6.52
5	A	3205	3205	1.14
6	A	3199	3199	1.80
7	A	1682	1682	29.33
8	A	1672	1672	23.67
9	A	1450	1450	4.27
10	A	1446	1446	6.56
11	A	1325	1325	2.60
12	A	1316	1316	10.24
13	A	1078	1078	8.78
14	A	1051	1051	12.01
15	A	1017	1017	23.30
16	A	1001	1001	34.30
17	A	936	936	28.24
18	A	899	899	34.38
19	A	752	752	10.94
20	A	703	703	4.30
21	A	638	638	13.37
22	A	613	613	10.61
23	A	466	466	0.51
24	A	372	372	0.57
25	A	226	226	1.25
26	A	148	148	4.37
27	A	91	91	1.48

Unscaled Zero Point Vibrational Energy (zpe) 19163.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19163.8 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 B2PLYP=FULLultrafine/6-31G**

A	B	C
0.25803	0.09289	0.07111

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.016	-0.982	0.002
C2	1.081	0.380	0.367
C3	-1.567	-0.199	-0.021
C4	2.270	0.552	-0.216
C5	-1.829	1.107	-0.131
H6	0.737	1.030	1.164
H7	-2.370	-0.922	0.074
H8	2.936	1.338	0.117
H9	2.613	-0.086	-1.020
H10	-1.052	1.848	-0.255
H11	-2.853	1.457	-0.104

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7665	1.7664	2.7351	2.7902	2.4324	2.3876	3.7307	2.9304	3.0354	3.7666
C2	1.7665		2.7386	1.3351	3.0412	1.0850	3.6998	2.1022	2.1177	2.6631	4.1059
C3	1.7664	2.7386		3.9149	1.3364	2.8680	1.0841	4.7599	4.2988	2.1239	2.0979
C4	2.7351	1.3351	3.9149		4.1377	2.1172	4.8769	1.0824	1.0822	3.5657	5.2032
C5	2.7902	3.0412	1.3364	4.1377		2.8756	2.1092	4.7769	4.6845	1.0816	1.0818
H6	2.4324	1.0850	2.8680	2.1172	2.8756		3.8274	2.4544	3.0875	2.4251	3.8309
H7	2.3876	3.6998	1.0841	4.8769	2.1092	3.8274		5.7666	5.1688	3.0850	2.4336
H8	3.7307	2.1022	4.7599	1.0824	4.7769	2.4544	5.7666		1.8511	4.0367	5.7936
H9	2.9304	2.1177	4.2988	1.0822	4.6845	3.0875	5.1688	1.8511		4.2134	5.7523
H10	3.0354	2.6631	2.1239	3.5657	1.0816	2.4251	3.0850	4.0367	4.2134		1.8493
H11	3.7666	4.1059	2.0979	5.2032	1.0818	3.8309	2.4336	5.7936	5.7523	1.8493

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	123.122		S1	C2	H6	114.983
S1	C3	C5	127.585		S1	C3	H7	111.528
C2	S1	C3	101.643		C2	C4	H8	120.458
C2	C4	H9	121.983		C3	C5	H10	122.547
C3	C5	H11	119.981		C4	C2	H6	121.715
C5	C3	H7	120.886		H8	C4	H9	117.553
H10	C5	H11	117.471

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability