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	hartrees
Energy at 0K	-23.839721
Energy at 298.15K	-23.844170
HF Energy	-23.839721
Nuclear repulsion energy	37.394725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3167	28.64
2	A₁	1519	1519	2.42
3	A₁	1157	1157	4.45
4	A₁	1052	1052	0.87
5	A₁	674	674	29.97
6	A₂	3247	3247	0.00
7	A₂	1188	1188	0.00
8	A₂	885	885	0.00
9	B₁	3263	3263	27.45
10	B₁	957	957	7.64
11	B₁	834	834	2.19
12	B₂	3162	3162	34.48
13	B₂	1474	1474	0.61
14	B₂	1073	1073	49.52
15	B₂	702	702	0.82

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.874
C2	0.000	0.751	-0.804
C3	0.000	-0.751	-0.804
H4	-0.923	1.265	-1.083
H5	0.923	1.265	-1.083
H6	0.923	-1.265	-1.083
H7	-0.923	-1.265	-1.083

	S1	C2	C3	H4	H5	H6	H7
S1		1.8382	1.8382	2.5061	2.5061	2.5061	2.5061
C2	1.8382		1.5010	1.0927	1.0927	2.2341	2.2341
C3	1.8382	1.5010		2.2341	2.2341	1.0927	1.0927
H4	2.5061	1.0927	2.2341		1.8456	3.1315	2.5299
H5	2.5061	1.0927	2.2341	1.8456		2.5299	3.1315
H6	2.5061	2.2341	1.0927	3.1315	2.5299		1.8456
H7	2.5061	2.2341	1.0927	2.5299	3.1315	1.8456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.903	S1	C2	H4	115.158
S1	C2	H5	115.158	S1	C3	C2	65.903
S1	C3	H6	115.158	S1	C3	H7	115.158
C2	S1	C3	48.194	C2	C3	H6	118.085
C2	C3	H7	118.085	C3	C2	H4	118.085
C3	C2	H5	118.085	H4	C2	H5	115.248
H6	C3	H7	115.248

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/CEP-31G*

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	-0.201
2	C	-0.309
3	C	-0.309
4	H	0.205
5	H	0.205
6	H	0.205
7	H	0.205

	x	y	z	Total
	0.000	0.000	-2.221	2.221
CHELPG
AIM
ESP

<r²>	44.060
(<r²>)^1/2	6.638

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)