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	hartrees
Energy at 0K	-476.802970
Energy at 298.15K	-476.807427
HF Energy	-476.802970
Nuclear repulsion energy	101.365652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3156	14.48
2	A₁	1508	1508	1.97
3	A₁	1150	1150	1.48
4	A₁	1051	1051	0.89
5	A₁	643	643	27.20
6	A₂	3237	3237	0.00
7	A₂	1209	1209	0.00
8	A₂	901	901	0.00
9	B₁	3252	3252	2.63
10	B₁	957	957	2.98
11	B₁	855	855	0.64
12	B₂	3154	3154	10.59
13	B₂	1481	1481	1.73
14	B₂	1088	1088	22.71
15	B₂	694	694	0.59

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.865
C2	0.000	0.738	-0.796
C3	0.000	-0.738	-0.796
H4	-0.913	1.247	-1.070
H5	0.913	1.247	-1.070
H6	0.913	-1.247	-1.070
H7	-0.913	-1.247	-1.070

	S1	C2	C3	H4	H5	H6	H7
S1		1.8170	1.8170	2.4766	2.4766	2.4766	2.4766
C2	1.8170		1.4755	1.0810	1.0810	2.2022	2.2022
C3	1.8170	1.4755		2.2022	2.2022	1.0810	1.0810
H4	2.4766	1.0810	2.2022		1.8260	3.0917	2.4948
H5	2.4766	1.0810	2.2022	1.8260		2.4948	3.0917
H6	2.4766	2.2022	1.0810	3.0917	2.4948		1.8260
H7	2.4766	2.2022	1.0810	2.4948	3.0917	1.8260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.045	S1	C2	H4	115.050
S1	C2	H5	115.050	S1	C3	C2	66.045
S1	C3	H6	115.050	S1	C3	H7	115.050
C2	S1	C3	47.910	C2	C3	H6	118.131
C2	C3	H7	118.131	C3	C2	H4	118.131
C3	C2	H5	118.131	H4	C2	H5	115.248
H6	C3	H7	115.248

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/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	-0.314
2	C	-0.642
3	C	-0.642
4	H	0.400
5	H	0.400
6	H	0.400
7	H	0.400

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

<r²>	56.208
(<r²>)^1/2	7.497

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)