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

Vibrational Frequencies calculated at B2PLYP=FULLultrafine/TZVP

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

Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/TZVP

	hartrees
Energy at 0K	-553.945229
Energy at 298.15K
HF Energy	-553.682837
Nuclear repulsion energy	201.646465

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/TZVP

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	3269	3269	5.81
2	A	3264	3264	4.43
3	A	3201	3201	4.06
4	A	3189	3189	5.42
5	A	3178	3178	0.91
6	A	3170	3170	1.82
7	A	1656	1656	40.79
8	A	1646	1646	35.56
9	A	1440	1440	6.13
10	A	1435	1435	7.24
11	A	1320	1320	2.14
12	A	1309	1309	9.12
13	A	1070	1070	10.80
14	A	1045	1045	11.23
15	A	1002	1002	29.90
16	A	991	991	35.46
17	A	914	914	34.63
18	A	884	884	43.58
19	A	738	738	13.69
20	A	691	691	5.54
21	A	633	633	17.39
22	A	604	604	15.44
23	A	464	464	0.56
24	A	371	371	0.60
25	A	223	223	0.90
26	A	147	147	3.61
27	A	89	89	1.42

Unscaled Zero Point Vibrational Energy (zpe) 18971.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18971.5 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/TZVP

A	B	C
0.25933	0.09243	0.07086

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

Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.019	-0.980	0.008
C2	1.086	0.391	0.359
C3	-1.570	-0.200	-0.027
C4	2.274	0.548	-0.218
C5	-1.840	1.100	-0.127
H6	0.742	1.049	1.148
H7	-2.366	-0.930	0.050
H8	2.940	1.336	0.106
H9	2.615	-0.101	-1.012
H10	-1.070	1.851	-0.232
H11	-2.866	1.439	-0.116

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7722	1.7706	2.7333	2.7933	2.4374	2.3860	3.7288	2.9247	3.0423	3.7671
C2	1.7722		2.7479	1.3302	3.0494	1.0833	3.7087	2.0962	2.1123	2.6692	4.1159
C3	1.7706	2.7479		3.9207	1.3318	2.8788	1.0827	4.7658	4.3006	2.1205	2.0913
C4	2.7333	1.3302	3.9207		4.1517	2.1125	4.8769	1.0813	1.0811	3.5882	5.2176
C5	2.7933	3.0494	1.3318	4.1517		2.8801	2.1047	4.7908	4.6983	1.0803	1.0807
H6	2.4374	1.0833	2.8788	2.1125	2.8801		3.8450	2.4485	3.0817	2.4140	3.8430
H7	2.3860	3.7087	1.0827	4.8769	2.1047	3.8450		5.7694	5.1601	3.0806	2.4265
H8	3.7288	2.0962	4.7658	1.0813	4.7908	2.4485	5.7694		1.8498	4.0560	5.8107
H9	2.9247	2.1123	4.3006	1.0811	4.6983	3.0817	5.1601	1.8498		4.2420	5.7635
H10	3.0423	2.6692	2.1205	3.5882	1.0803	2.4140	3.0806	4.0560	4.2420		1.8467
H11	3.7671	4.1159	2.0913	5.2176	1.0807	3.8430	2.4265	5.8107	5.7635	1.8467

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.897		S1	C2	H6	115.062
S1	C3	C5	127.849		S1	C3	H7	111.185
C2	S1	C3	101.725		C2	C4	H8	120.393
C2	C4	H9	121.986		C3	C5	H10	122.734
C3	C5	H11	119.834		C4	C2	H6	121.816
C5	C3	H7	120.965		H8	C4	H9	117.619
H10	C5	H11	117.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability