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	hartrees
Energy at 0K	-476.831905
Energy at 298.15K	-476.836384
HF Energy	-476.831905
Nuclear repulsion energy	101.572681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3019	14.88
2	A₁	1497	1436	2.86
3	A₁	1161	1114	1.43
4	A₁	1048	1006	0.96
5	A₁	661	634	24.30
6	A₂	3228	3096	0.00
7	A₂	1198	1149	0.00
8	A₂	905	869	0.00
9	B₁	3242	3110	4.10
10	B₁	964	925	3.77
11	B₁	838	804	0.55
12	B₂	3146	3017	13.03
13	B₂	1472	1412	1.09
14	B₂	1081	1037	25.34
15	B₂	706	677	0.58

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.861
C2	0.000	0.738	-0.792
C3	0.000	-0.738	-0.792
H4	-0.912	1.249	-1.068
H5	0.912	1.249	-1.068
H6	0.912	-1.249	-1.068
H7	-0.912	-1.249	-1.068

	S1	C2	C3	H4	H5	H6	H7
S1		1.8106	1.8106	2.4728	2.4728	2.4728	2.4728
C2	1.8106		1.4756	1.0816	1.0816	2.2036	2.2036
C3	1.8106	1.4756		2.2036	2.2036	1.0816	1.0816
H4	2.4728	1.0816	2.2036		1.8247	3.0935	2.4980
H5	2.4728	1.0816	2.2036	1.8247		2.4980	3.0935
H6	2.4728	2.2036	1.0816	3.0935	2.4980		1.8247
H7	2.4728	2.2036	1.0816	2.4980	3.0935	1.8247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.954	S1	C2	H4	115.181
S1	C2	H5	115.181	S1	C3	C2	65.954
S1	C3	H6	115.181	S1	C3	H7	115.181
C2	S1	C3	48.092	C2	C3	H6	118.207
C2	C3	H7	118.207	C3	C2	H4	118.207
C3	C2	H5	118.207	H4	C2	H5	115.032
H6	C3	H7	115.032

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: mPW1PW91/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	-0.150
2	C	-0.158
3	C	-0.158
4	H	0.116
5	H	0.116
6	H	0.116
7	H	0.116

	x	y	z	Total
	0.000	0.000	-1.948	1.948
CHELPG
AIM
ESP

<r²>	55.974
(<r²>)^1/2	7.482

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)