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	hartrees
Energy at 0K	-476.777716
Energy at 298.15K	-476.782189
HF Energy	-476.777716
Nuclear repulsion energy	101.082510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3152	17.05
2	A₁	1525	1525	3.40
3	A₁	1161	1161	3.57
4	A₁	1061	1061	0.39
5	A₁	651	651	30.54
6	A₂	3235	3235	0.00
7	A₂	1213	1213	0.00
8	A₂	920	920	0.00
9	B₁	3250	3250	9.75
10	B₁	978	978	9.91
11	B₁	863	863	0.71
12	B₂	3148	3148	17.44
13	B₂	1491	1491	1.67
14	B₂	1094	1094	46.11
15	B₂	687	687	0.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.868
C2	0.000	0.739	-0.798
C3	0.000	-0.739	-0.798
H4	-0.914	1.251	-1.075
H5	0.914	1.251	-1.075
H6	0.914	-1.251	-1.075
H7	-0.914	-1.251	-1.075

	S1	C2	C3	H4	H5	H6	H7
S1		1.8225	1.8225	2.4853	2.4853	2.4853	2.4853
C2	1.8225		1.4773	1.0842	1.0842	2.2073	2.2073
C3	1.8225	1.4773		2.2073	2.2073	1.0842	1.0842
H4	2.4853	1.0842	2.2073		1.8288	3.0994	2.5024
H5	2.4853	1.0842	2.2073	1.8288		2.5024	3.0994
H6	2.4853	2.2073	1.0842	3.0994	2.5024		1.8288
H7	2.4853	2.2073	1.0842	2.5024	3.0994	1.8288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.091	S1	C2	H4	115.151
S1	C2	H5	115.151	S1	C3	C2	66.091
S1	C3	H6	115.151	S1	C3	H7	115.151
C2	S1	C3	47.818	C2	C3	H6	118.214
C2	C3	H7	118.214	C3	C2	H4	118.214
C3	C2	H5	118.214	H4	C2	H5	115.000
H6	C3	H7	115.000

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/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	0.021
2	C	-0.532
3	C	-0.532
4	H	0.261
5	H	0.261
6	H	0.261
7	H	0.261

	x	y	z	Total
	0.000	0.000	-2.176	2.176
CHELPG
AIM
ESP

<r²>	56.578
(<r²>)^1/2	7.522

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)