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	hartrees
Energy at 0K	-476.767702
Energy at 298.15K	-476.772165
HF Energy	-476.767702
Nuclear repulsion energy	100.705596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3025	15.10
2	A₁	1498	1434	1.73
3	A₁	1158	1108	2.00
4	A₁	1046	1001	0.76
5	A₁	649	621	28.03
6	A₂	3250	3111	0.00
7	A₂	1195	1144	0.00
8	A₂	899	861	0.00
9	B₁	3264	3125	3.02
10	B₁	955	914	2.87
11	B₁	844	808	0.68
12	B₂	3156	3022	11.70
13	B₂	1464	1401	1.38
14	B₂	1069	1023	23.27
15	B₂	690	661	0.34

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.871
C2	0.000	0.740	-0.803
C3	0.000	-0.740	-0.803
H4	-0.921	1.255	-1.076
H5	0.921	1.255	-1.076
H6	0.921	-1.255	-1.076
H7	-0.921	-1.255	-1.076

	S1	C2	C3	H4	H5	H6	H7
S1		1.8299	1.8299	2.4924	2.4924	2.4924	2.4924
C2	1.8299		1.4804	1.0897	1.0897	2.2146	2.2146
C3	1.8299	1.4804		2.2146	2.2146	1.0897	1.0897
H4	2.4924	1.0897	2.2146		1.8414	3.1136	2.5107
H5	2.4924	1.0897	2.2146	1.8414		2.5107	3.1136
H6	2.4924	2.2146	1.0897	3.1136	2.5107		1.8414
H7	2.4924	2.2146	1.0897	2.5107	3.1136	1.8414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.140	S1	C2	H4	114.850
S1	C2	H5	114.850	S1	C3	C2	66.140
S1	C3	H6	114.850	S1	C3	H7	114.850
C2	S1	C3	47.721	C2	C3	H6	118.211
C2	C3	H7	118.211	C3	C2	H4	118.211
C3	C2	H5	118.211	H4	C2	H5	115.318
H6	C3	H7	115.318

All results from a given calculation for C₂H₄S (Thiirane)

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

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	0.061
2	C	0.702
3	C	0.702
4	H	-0.366
5	H	-0.366
6	H	-0.366
7	H	-0.366

	x	y	z	Total
	0.000	0.000	-2.090	2.090
CHELPG
AIM
ESP

<r²>	56.814
(<r²>)^1/2	7.537

All results from a given calculation for C2H4S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)