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	hartrees
Energy at 0K	-476.806735
Energy at 298.15K	-476.811137
HF Energy	-476.806735
Nuclear repulsion energy	100.954631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	3062	21.90
2	A₁	1464	1464	3.60
3	A₁	1122	1122	1.12
4	A₁	1020	1020	0.64
5	A₁	618	618	22.73
6	A₂	3140	3140	0.00
7	A₂	1171	1171	0.00
8	A₂	887	887	0.00
9	B₁	3155	3155	7.72
10	B₁	941	941	3.78
11	B₁	821	821	0.36
12	B₂	3063	3063	17.55
13	B₂	1445	1445	0.40
14	B₂	1048	1048	21.43
15	B₂	668	668	0.31

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.867
C2	0.000	0.742	-0.798
C3	0.000	-0.742	-0.798
H4	-0.916	1.256	-1.074
H5	0.916	1.256	-1.074
H6	0.916	-1.256	-1.074
H7	-0.916	-1.256	-1.074

	S1	C2	C3	H4	H5	H6	H7
S1		1.8233	1.8233	2.4871	2.4871	2.4871	2.4871
C2	1.8233		1.4832	1.0859	1.0859	2.2146	2.2146
C3	1.8233	1.4832		2.2146	2.2146	1.0859	1.0859
H4	2.4871	1.0859	2.2146		1.8317	3.1085	2.5115
H5	2.4871	1.0859	2.2146	1.8317		2.5115	3.1085
H6	2.4871	2.2146	1.0859	3.1085	2.5115		1.8317
H7	2.4871	2.2146	1.0859	2.5115	3.1085	1.8317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.000	S1	C2	H4	115.133
S1	C2	H5	115.133	S1	C3	C2	66.000
S1	C3	H6	115.133	S1	C3	H7	115.133
C2	S1	C3	48.000	C2	C3	H6	118.257
C2	C3	H7	118.257	C3	C2	H4	118.257
C3	C2	H5	118.257	H4	C2	H5	114.997
H6	C3	H7	114.997

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B97D3/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	0.192
2	C	-0.774
3	C	-0.774
4	H	0.339
5	H	0.339
6	H	0.339
7	H	0.339

	x	y	z	Total
	0.000	0.000	-1.903	1.903
CHELPG
AIM
ESP

<r²>	56.642
(<r²>)^1/2	7.526

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)