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	hartrees
Energy at 0K	-476.624753
Energy at 298.15K	-476.629201
HF Energy	-476.454927
Nuclear repulsion energy	101.242873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3153	13.97
2	A₁	1508	1508	3.32
3	A₁	1146	1146	1.66
4	A₁	1053	1053	0.80
5	A₁	634	634	23.63
6	A₂	3235	3235	0.00
7	A₂	1203	1203	0.00
8	A₂	910	910	0.00
9	B₁	3250	3250	4.22
10	B₁	966	966	3.98
11	B₁	841	841	0.34
12	B₂	3151	3151	11.92
13	B₂	1485	1485	0.44
14	B₂	1082	1082	28.17
15	B₂	679	679	0.67

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.865
C2	0.000	0.740	-0.797
C3	0.000	-0.740	-0.797
H4	-0.912	1.249	-1.072
H5	0.912	1.249	-1.072
H6	0.912	-1.249	-1.072
H7	-0.912	-1.249	-1.072

	S1	C2	C3	H4	H5	H6	H7
S1		1.8195	1.8195	2.4786	2.4786	2.4786	2.4786
C2	1.8195		1.4800	1.0799	1.0799	2.2051	2.2051
C3	1.8195	1.4800		2.2051	2.2051	1.0799	1.0799
H4	2.4786	1.0799	2.2051		1.8242	3.0927	2.4974
H5	2.4786	1.0799	2.2051	1.8242		2.4974	3.0927
H6	2.4786	2.2051	1.0799	3.0927	2.4974		1.8242
H7	2.4786	2.2051	1.0799	2.4974	3.0927	1.8242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.003	S1	C2	H4	115.095
S1	C2	H5	115.095	S1	C3	C2	66.003
S1	C3	H6	115.095	S1	C3	H7	115.095
C2	S1	C3	47.995	C2	C3	H6	118.103
C2	C3	H7	118.103	C3	C2	H4	118.103
C3	C2	H5	118.103	H4	C2	H5	115.253
H6	C3	H7	115.253

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.136
2	C	-0.141
3	C	-0.141
4	H	0.104
5	H	0.104
6	H	0.104
7	H	0.104

	x	y	z	Total
	0.000	0.000	-1.915	1.915
CHELPG
AIM
ESP

<r²>	56.448
(<r²>)^1/2	7.513

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)