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

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-551.428009
Energy at 298.15K	-551.433297
Nuclear repulsion energy	199.064911

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 mPW1PW91/3-21G*

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	3277	3112	5.47
2	A	3207	3045	2.02
3	A	3187	3026	1.06
4	A	1689	1604	3.94
5	A	1482	1407	9.82
6	A	1353	1285	0.43
7	A	1110	1054	1.27
8	A	1029	977	3.38
9	A	971	922	23.38
10	A	745	707	1.08
11	A	644	612	10.58
12	A	403	383	0.78
13	A	186	177	0.03
14	A	67	63	0.04
15	A	3277	3112	3.63
16	A	3203	3042	6.77
17	A	3186	3026	0.45
18	A	1671	1587	82.85
19	A	1474	1400	3.02
20	A	1339	1272	10.21
21	A	1089	1034	13.08
22	A	1021	969	76.72
23	A	972	923	101.10
24	A	741	703	20.40
25	A	611	580	25.83
26	A	415	394	1.46
27	A	63	60	3.18

Unscaled Zero Point Vibrational Energy (zpe) 19204.7 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 18236.8 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 mPW1PW91/3-21G*

A	B	C
0.57014	0.06750	0.06183

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C₂

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.334
2	C	-0.443
3	C	-0.443
4	C	-0.432
5	C	-0.432
6	H	0.250
7	H	0.250
8	H	0.229
9	H	0.229
10	H	0.229
11	H	0.229

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.233	1.233
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.675 1.802 0.000 y 1.802 -31.960 0.000 z 0.000 0.000 -36.298

Traceless   x y z x -6.545 1.802 0.000 y 1.802 6.526 0.000 z 0.000 0.000 0.019

Polar 3z2-r2 0.038 x2-y2 -8.715 xy 1.802 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	4.462	2.800	0.000
y	2.800	14.632	0.000
z	0.000	0.000	6.499

<r²> (average value of r²) Ų

<r2>	185.585
(<r2>)1/2	13.623

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-551.429598
Energy at 298.15K	-551.435187
HF Energy	-551.429598
Nuclear repulsion energy	202.667757

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 mPW1PW91/3-21G*

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	3277	3112	6.04
2	A	3276	3111	3.55
3	A	3209	3047	3.13
4	A	3196	3035	3.41
5	A	3188	3027	0.52
6	A	3183	3022	0.89
7	A	1683	1598	31.33
8	A	1673	1589	24.43
9	A	1479	1405	3.42
10	A	1478	1403	7.17
11	A	1353	1284	1.40
12	A	1343	1275	6.27
13	A	1111	1055	11.41
14	A	1086	1031	12.25
15	A	1035	983	24.21
16	A	1019	968	33.11
17	A	985	935	59.16
18	A	955	907	71.69
19	A	755	717	9.32
20	A	707	671	2.45
21	A	652	619	21.59
22	A	630	598	18.10
23	A	479	455	0.80
24	A	386	366	0.66
25	A	231	220	1.12
26	A	155	147	4.78
27	A	84	80	1.71

Unscaled Zero Point Vibrational Energy (zpe) 19302.7 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 18329.9 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 mPW1PW91/3-21G*

A	B	C
0.25867	0.09437	0.07205

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.011	-0.980	-0.003
C2	1.071	0.372	0.370
C3	-1.561	-0.195	-0.015
C4	2.256	0.548	-0.211
C5	-1.802	1.110	-0.134
H6	0.724	1.020	1.170
H7	-2.374	-0.907	0.095
H8	2.926	1.333	0.122
H9	2.598	-0.087	-1.021
H10	-1.008	1.833	-0.281
H11	-2.817	1.486	-0.100

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7578	1.7567	2.7238	2.7692	2.4261	2.3876	3.7233	2.9204	3.0050	3.7537
C2	1.7578		2.7197	1.3317	3.0082	1.0871	3.6847	2.1038	2.1159	2.6232	4.0720
C3	1.7567	2.7197		3.8939	1.3325	2.8468	1.0860	4.7419	4.2802	2.1196	2.1011
C4	2.7238	1.3317	3.8939		4.0973	2.1164	4.8629	1.0844	1.0843	3.5091	5.1610
C5	2.7692	3.0082	1.3325	4.0973		2.8437	2.1091	4.7395	4.6448	1.0840	1.0839
H6	2.4261	1.0871	2.8468	2.1164	2.8437		3.8037	2.4587	3.0887	2.4012	3.7908
H7	2.3876	3.6847	1.0860	4.8629	2.1091	3.8037		5.7537	5.1611	3.0851	2.4423
H8	3.7233	2.1038	4.7419	1.0844	4.7395	2.4587	5.7537		1.8520	3.9857	5.7493
H9	2.9204	2.1159	4.2802	1.0843	4.6448	3.0887	5.1611	1.8520		4.1517	5.7139
H10	3.0050	2.6232	2.1196	3.5091	1.0840	2.4012	3.0851	3.9857	4.1517		1.8512
H11	3.7537	4.0720	2.1011	5.1610	1.0839	3.7908	2.4423	5.7493	5.7139	1.8512

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	123.088		S1	C2	H6	114.987
S1	C3	C5	126.841		S1	C3	H7	112.096
C2	S1	C3	101.402		C2	C4	H8	120.758
C2	C4	H9	121.947		C3	C5	H10	122.262
C3	C5	H11	120.455		C4	C2	H6	121.765
C5	C3	H7	121.062		H8	C4	H9	117.291
H10	C5	H11	117.278

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.334
2	C	-0.441
3	C	-0.448
4	C	-0.426
5	C	-0.439
6	H	0.252
7	H	0.251
8	H	0.230
9	H	0.233
10	H	0.226
11	H	0.227

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.019	1.107	0.235	1.132
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -32.217 1.657 -0.950 y 1.657 -37.036 1.246 z -0.950 1.246 -40.448

Traceless   x y z x 6.525 1.657 -0.950 y 1.657 -0.703 1.246 z -0.950 1.246 -5.822

Polar 3z2-r2 -11.644 x2-y2 4.819 xy 1.657 xz -0.950 yz 1.246

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	11.900	0.097	-0.863
y	0.097	8.340	0.272
z	-0.863	0.272	4.160

<r²> (average value of r²) Ų

<r2>	163.336
(<r2>)1/2	12.780