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	hartrees
Energy at 0K	-476.797277
Energy at 298.15K	-476.801752
HF Energy	-476.797277
Nuclear repulsion energy	101.593887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3146	14.78
2	A₁	1508	1508	2.09
3	A₁	1150	1150	1.25
4	A₁	1052	1052	1.01
5	A₁	649	649	26.25
6	A₂	3227	3227	0.00
7	A₂	1205	1205	0.00
8	A₂	902	902	0.00
9	B₁	3242	3242	2.57
10	B₁	961	961	3.06
11	B₁	852	852	0.67
12	B₂	3143	3143	10.75
13	B₂	1479	1479	1.64
14	B₂	1089	1089	22.88
15	B₂	705	705	0.69

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.861
C2	0.000	0.738	-0.791
C3	0.000	-0.738	-0.791
H4	-0.913	1.248	-1.069
H5	0.913	1.248	-1.069
H6	0.913	-1.248	-1.069
H7	-0.913	-1.248	-1.069

	S1	C2	C3	H4	H5	H6	H7
S1		1.8095	1.8095	2.4731	2.4731	2.4731	2.4731
C2	1.8095		1.4768	1.0818	1.0818	2.2037	2.2037
C3	1.8095	1.4768		2.2037	2.2037	1.0818	1.0818
H4	2.4731	1.0818	2.2037		1.8255	3.0923	2.4960
H5	2.4731	1.0818	2.2037	1.8255		2.4960	3.0923
H6	2.4731	2.2037	1.0818	3.0923	2.4960		1.8255
H7	2.4731	2.2037	1.0818	2.4960	3.0923	1.8255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.916	S1	C2	H4	115.283
S1	C2	H5	115.283	S1	C3	C2	65.916
S1	C3	H6	115.283	S1	C3	H7	115.283
C2	S1	C3	48.168	C2	C3	H6	118.103
C2	C3	H7	118.103	C3	C2	H4	118.103
C3	C2	H5	118.103	H4	C2	H5	115.078
H6	C3	H7	115.078

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	-0.204
2	C	-0.227
3	C	-0.227
4	H	0.165
5	H	0.165
6	H	0.165
7	H	0.165

	x	y	z	Total
	0.000	0.000	-1.929	1.929
CHELPG
AIM
ESP

<r²>	56.035
(<r²>)^1/2	7.486

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)