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	hartrees
Energy at 0K	-476.671849
Energy at 298.15K	-476.676102
HF Energy	-476.671849
Nuclear repulsion energy	96.439536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3095	3072	6.59
2	A₁	1492	1480	3.30
3	A₁	1119	1110	2.93
4	A₁	1037	1029	1.74
5	A₁	539	535	21.45
6	A₂	3178	3154	0.00
7	A₂	1194	1185	0.00
8	A₂	855	849	0.00
9	B₁	3197	3173	10.92
10	B₁	890	883	6.41
11	B₁	835	829	0.58
12	B₂	3093	3069	10.30
13	B₂	1477	1466	2.73
14	B₂	1053	1045	39.22
15	B₂	535	531	0.13

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.936
C2	0.000	0.744	-0.874
C3	0.000	-0.744	-0.874
H4	-0.922	1.274	-1.123
H5	0.922	1.274	-1.123
H6	0.922	-1.274	-1.123
H7	-0.922	-1.274	-1.123

	S1	C2	C3	H4	H5	H6	H7
S1		1.9571	1.9571	2.5907	2.5907	2.5907	2.5907
C2	1.9571		1.4880	1.0918	1.0918	2.2321	2.2321
C3	1.9571	1.4880		2.2321	2.2321	1.0918	1.0918
H4	2.5907	1.0918	2.2321		1.8432	3.1443	2.5474
H5	2.5907	1.0918	2.2321	1.8432		2.5474	3.1443
H6	2.5907	2.2321	1.0918	3.1443	2.5474		1.8432
H7	2.5907	2.2321	1.0918	2.5474	3.1443	1.8432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.657	S1	C2	H4	113.295
S1	C2	H5	113.295	S1	C3	C2	67.657
S1	C3	H6	113.295	S1	C3	H7	113.295
C2	S1	C3	44.687	C2	C3	H6	119.024
C2	C3	H7	119.024	C3	C2	H4	119.024
C3	C2	H5	119.024	H4	C2	H5	115.158
H6	C3	H7	115.158

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: BLYP/6-31G

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	0.047
2	C	-0.371
3	C	-0.371
4	H	0.174
5	H	0.174
6	H	0.174
7	H	0.174

	x	y	z	Total
	0.000	0.000	-2.482	2.482
CHELPG
AIM
ESP

<r²>	60.842
(<r²>)^1/2	7.800

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)