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	hartrees
Energy at 0K	-476.632318
Energy at 298.15K	-476.636751
HF Energy	-476.459199
Nuclear repulsion energy	100.983714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	3150	14.28
2	A₁	1506	1506	2.63
3	A₁	1146	1146	1.65
4	A₁	1050	1050	0.75
5	A₁	630	630	24.36
6	A₂	3231	3231	0.00
7	A₂	1205	1205	0.00
8	A₂	905	905	0.00
9	B₁	3245	3245	2.31
10	B₁	959	959	3.11
11	B₁	838	838	0.51
12	B₂	3148	3148	9.61
13	B₂	1483	1483	0.81
14	B₂	1079	1079	22.00
15	B₂	670	670	0.56

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.870
C2	0.000	0.739	-0.802
C3	0.000	-0.739	-0.802
H4	-0.913	1.250	-1.072
H5	0.913	1.250	-1.072
H6	0.913	-1.250	-1.072
H7	-0.913	-1.250	-1.072

	S1	C2	C3	H4	H5	H6	H7
S1		1.8278	1.8278	2.4827	2.4827	2.4827	2.4827
C2	1.8278		1.4779	1.0799	1.0799	2.2045	2.2045
C3	1.8278	1.4779		2.2045	2.2045	1.0799	1.0799
H4	2.4827	1.0799	2.2045		1.8252	3.0946	2.4990
H5	2.4827	1.0799	2.2045	1.8252		2.4990	3.0946
H6	2.4827	2.2045	1.0799	3.0946	2.4990		1.8252
H7	2.4827	2.2045	1.0799	2.4990	3.0946	1.8252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.154	S1	C2	H4	114.809
S1	C2	H5	114.809	S1	C3	C2	66.154
S1	C3	H6	114.809	S1	C3	H7	114.809
C2	S1	C3	47.692	C2	C3	H6	118.214
C2	C3	H7	118.214	C3	C2	H4	118.214
C3	C2	H5	118.214	H4	C2	H5	115.354
H6	C3	H7	115.354

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP/daug-cc-pVTZ

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	-0.200
2	C	-0.749
3	C	-0.749
4	H	0.424
5	H	0.424
6	H	0.424
7	H	0.424

	x	y	z	Total
	0.000	0.000	-1.964	1.964
CHELPG
AIM
ESP

<r²>	56.763
(<r²>)^1/2	7.534

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)