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	hartrees
Energy at 0K	-476.762943
Energy at 298.15K	-476.767327
HF Energy	-476.762943
Nuclear repulsion energy	100.121235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3067	3067	22.84
2	A₁	1452	1452	3.37
3	A₁	1128	1128	1.86
4	A₁	1006	1006	0.37
5	A₁	616	616	24.06
6	A₂	3155	3155	0.00
7	A₂	1159	1159	0.00
8	A₂	873	873	0.00
9	B₁	3170	3170	9.61
10	B₁	930	930	3.64
11	B₁	811	811	0.30
12	B₂	3067	3067	19.84
13	B₂	1428	1428	0.31
14	B₂	1024	1024	21.39
15	B₂	651	651	0.16

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	-0.923	1.263	-1.081
H5	0.923	1.263	-1.081
H6	0.923	-1.263	-1.081
H7	-0.923	-1.263	-1.081

	S1	C2	C3	H4	H5	H6	H7
S1		1.8424	1.8424	2.5060	2.5060	2.5060	2.5060
C2	1.8424		1.4871	1.0937	1.0937	2.2253	2.2253
C3	1.8424	1.4871		2.2253	2.2253	1.0937	1.0937
H4	2.5060	1.0937	2.2253		1.8465	3.1287	2.5256
H5	2.5060	1.0937	2.2253	1.8465		2.5256	3.1287
H6	2.5060	2.2253	1.0937	3.1287	2.5256		1.8465
H7	2.5060	2.2253	1.0937	2.5256	3.1287	1.8465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.198	S1	C2	H4	114.787
S1	C2	H5	114.787	S1	C3	C2	66.198
S1	C3	H6	114.787	S1	C3	H7	114.787
C2	S1	C3	47.604	C2	C3	H6	118.346
C2	C3	H7	118.346	C3	C2	H4	118.346
C3	C2	H5	118.346	H4	C2	H5	115.172
H6	C3	H7	115.172

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B97D3/daug-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	-0.183
2	C	1.649
3	C	1.649
4	H	-0.779
5	H	-0.779
6	H	-0.779
7	H	-0.779

	x	y	z	Total
	0.000	0.000	-1.987	1.987
CHELPG
AIM
ESP

<r²>	57.389
(<r²>)^1/2	7.576

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)