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	hartrees
Energy at 0K	-476.814953
Energy at 298.15K	-476.819435
HF Energy	-476.814953
Nuclear repulsion energy	101.342508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3013	14.90
2	A₁	1504	1439	3.82
3	A₁	1168	1117	3.16
4	A₁	1054	1008	0.35
5	A₁	664	635	27.41
6	A₂	3232	3092	0.00
7	A₂	1194	1143	0.00
8	A₂	912	873	0.00
9	B₁	3246	3106	6.12
10	B₁	973	930	9.47
11	B₁	845	808	0.84
12	B₂	3147	3011	13.04
13	B₂	1474	1410	1.56
14	B₂	1083	1037	43.86
15	B₂	700	670	0.78

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.864
C2	0.000	0.738	-0.795
C3	0.000	-0.738	-0.795
H4	-0.914	1.250	-1.072
H5	0.914	1.250	-1.072
H6	0.914	-1.250	-1.072
H7	-0.914	-1.250	-1.072

	S1	C2	C3	H4	H5	H6	H7
S1		1.8157	1.8157	2.4788	2.4788	2.4788	2.4788
C2	1.8157		1.4770	1.0834	1.0834	2.2059	2.2059
C3	1.8157	1.4770		2.2059	2.2059	1.0834	1.0834
H4	2.4788	1.0834	2.2059		1.8280	3.0969	2.4999
H5	2.4788	1.0834	2.2059	1.8280		2.4999	3.0969
H6	2.4788	2.2059	1.0834	3.0969	2.4999		1.8280
H7	2.4788	2.2059	1.0834	2.4999	3.0969	1.8280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.001	S1	C2	H4	115.184
S1	C2	H5	115.184	S1	C3	C2	66.001
S1	C3	H6	115.184	S1	C3	H7	115.184
C2	S1	C3	47.998	C2	C3	H6	118.170
C2	C3	H7	118.170	C3	C2	H4	118.170
C3	C2	H5	118.170	H4	C2	H5	115.061
H6	C3	H7	115.061

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: mPW1PW91/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	-0.012
2	C	-0.349
3	C	-0.349
4	H	0.178
5	H	0.178
6	H	0.178
7	H	0.178

	x	y	z	Total
	0.000	0.000	-2.120	2.120
CHELPG
AIM
ESP

<r²>	56.341
(<r²>)^1/2	7.506

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)