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	hartrees
Energy at 0K	-476.762366
Energy at 298.15K	-476.766749
HF Energy	-476.762366
Nuclear repulsion energy	100.113529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	3070	22.35
2	A₁	1454	1454	3.21
3	A₁	1128	1128	1.80
4	A₁	1009	1009	0.37
5	A₁	617	617	24.03
6	A₂	3157	3157	0.00
7	A₂	1160	1160	0.00
8	A₂	876	876	0.00
9	B₁	3172	3172	9.15
10	B₁	931	931	3.74
11	B₁	812	812	0.32
12	B₂	3069	3069	18.83
13	B₂	1430	1430	0.31
14	B₂	1023	1023	21.60
15	B₂	651	651	0.15

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.877
C2	0.000	0.744	-0.809
C3	0.000	-0.744	-0.809
H4	-0.924	1.263	-1.081
H5	0.924	1.263	-1.081
H6	0.924	-1.263	-1.081
H7	-0.924	-1.263	-1.081

	S1	C2	C3	H4	H5	H6	H7
S1		1.8424	1.8424	2.5062	2.5062	2.5062	2.5062
C2	1.8424		1.4872	1.0942	1.0942	2.2260	2.2260
C3	1.8424	1.4872		2.2260	2.2260	1.0942	1.0942
H4	2.5062	1.0942	2.2260		1.8474	3.1300	2.5267
H5	2.5062	1.0942	2.2260	1.8474		2.5267	3.1300
H6	2.5062	2.2260	1.0942	3.1300	2.5267		1.8474
H7	2.5062	2.2260	1.0942	2.5267	3.1300	1.8474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.196	S1	C2	H4	114.774
S1	C2	H5	114.774	S1	C3	C2	66.196
S1	C3	H6	114.774	S1	C3	H7	114.774
C2	S1	C3	47.608	C2	C3	H6	118.360
C2	C3	H7	118.360	C3	C2	H4	118.360
C3	C2	H5	118.360	H4	C2	H5	115.168
H6	C3	H7	115.168

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B97D3/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	0.020
2	C	0.861
3	C	0.861
4	H	-0.436
5	H	-0.436
6	H	-0.436
7	H	-0.436

	x	y	z	Total
	0.000	0.000	-1.995	1.995
CHELPG
AIM
ESP

<r²>	57.396
(<r²>)^1/2	7.576

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)