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	hartrees
Energy at 0K	-476.743388
Energy at 298.15K	-476.747864
HF Energy	-476.743388
Nuclear repulsion energy	101.048902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3173	11.53
2	A₁	1526	1526	4.16
3	A₁	1163	1163	2.80
4	A₁	1064	1064	0.69
5	A₁	658	658	28.33
6	A₂	3259	3259	0.00
7	A₂	1210	1210	0.00
8	A₂	914	914	0.00
9	B₁	3272	3272	5.46
10	B₁	973	973	4.66
11	B₁	859	859	0.71
12	B₂	3170	3170	12.99
13	B₂	1493	1493	0.88
14	B₂	1097	1097	35.56
15	B₂	698	698	0.41

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.867
C2	0.000	0.740	-0.797
C3	0.000	-0.740	-0.797
H4	-0.915	1.252	-1.077
H5	0.915	1.252	-1.077
H6	0.915	-1.252	-1.077
H7	-0.915	-1.252	-1.077

	S1	C2	C3	H4	H5	H6	H7
S1		1.8217	1.8217	2.4873	2.4873	2.4873	2.4873
C2	1.8217		1.4799	1.0856	1.0856	2.2102	2.2102
C3	1.8217	1.4799		2.2102	2.2102	1.0856	1.0856
H4	2.4873	1.0856	2.2102		1.8306	3.1022	2.5046
H5	2.4873	1.0856	2.2102	1.8306		2.5046	3.1022
H6	2.4873	2.2102	1.0856	3.1022	2.5046		1.8306
H7	2.4873	2.2102	1.0856	2.5046	3.1022	1.8306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.035	S1	C2	H4	115.287
S1	C2	H5	115.287	S1	C3	C2	66.035
S1	C3	H6	115.287	S1	C3	H7	115.287
C2	S1	C3	47.930	C2	C3	H6	118.161
C2	C3	H7	118.161	C3	C2	H4	118.161
C3	C2	H5	118.161	H4	C2	H5	114.944
H6	C3	H7	114.944

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/6-31G**

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	-0.008
2	C	-0.344
3	C	-0.344
4	H	0.174
5	H	0.174
6	H	0.174
7	H	0.174

	x	y	z	Total
	0.000	0.000	-2.165	2.165
CHELPG
AIM
ESP

<r²>	56.291
(<r²>)^1/2	7.503

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)