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	hartrees
Energy at 0K	-476.812915
Energy at 298.15K	-476.817390
HF Energy	-476.812915
Nuclear repulsion energy	101.549733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3153	14.53
2	A₁	1509	1509	1.96
3	A₁	1151	1151	1.28
4	A₁	1052	1052	1.03
5	A₁	648	648	26.42
6	A₂	3235	3235	0.00
7	A₂	1208	1208	0.00
8	A₂	902	902	0.00
9	B₁	3249	3249	2.53
10	B₁	959	959	3.05
11	B₁	857	857	0.69
12	B₂	3151	3151	10.59
13	B₂	1482	1482	1.73
14	B₂	1089	1089	22.63
15	B₂	703	703	0.69

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.862
C2	0.000	0.738	-0.793
C3	0.000	-0.738	-0.793
H4	-0.912	1.247	-1.069
H5	0.912	1.247	-1.069
H6	0.912	-1.247	-1.069
H7	-0.912	-1.247	-1.069

	S1	C2	C3	H4	H5	H6	H7
S1		1.8115	1.8115	2.4734	2.4734	2.4734	2.4734
C2	1.8115		1.4758	1.0810	1.0810	2.2023	2.2023
C3	1.8115	1.4758		2.2023	2.2023	1.0810	1.0810
H4	2.4734	1.0810	2.2023		1.8247	3.0909	2.4948
H5	2.4734	1.0810	2.2023	1.8247		2.4948	3.0909
H6	2.4734	2.2023	1.0810	3.0909	2.4948		1.8247
H7	2.4734	2.2023	1.0810	2.4948	3.0909	1.8247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.963	S1	C2	H4	115.196
S1	C2	H5	115.196	S1	C3	C2	65.963
S1	C3	H6	115.196	S1	C3	H7	115.196
C2	S1	C3	48.074	C2	C3	H6	118.120
C2	C3	H7	118.120	C3	C2	H4	118.120
C3	C2	H5	118.120	H4	C2	H5	115.133
H6	C3	H7	115.133

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/aug-cc-pVQZ

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	0.214
2	C	-0.350
3	C	-0.350
4	H	0.122
5	H	0.122
6	H	0.122
7	H	0.122

	x	y	z	Total
	0.000	0.000	-1.973	1.973
CHELPG
AIM
ESP

<r²>	56.049
(<r²>)^1/2	7.487

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)