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	hartrees
Energy at 0K	-476.817639
Energy at 298.15K	-476.822110
HF Energy	-476.817639
Nuclear repulsion energy	101.143882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3006	12.76
2	A₁	1504	1435	3.44
3	A₁	1160	1106	2.80
4	A₁	1053	1004	0.66
5	A₁	658	628	26.97
6	A₂	3235	3086	0.00
7	A₂	1199	1143	0.00
8	A₂	902	861	0.00
9	B₁	3249	3100	4.83
10	B₁	964	919	4.72
11	B₁	844	805	0.63
12	B₂	3150	3005	11.50
13	B₂	1477	1409	1.40
14	B₂	1079	1030	46.76
15	B₂	695	663	0.65

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.867
C2	0.000	0.738	-0.798
C3	0.000	-0.738	-0.798
H4	-0.913	1.250	-1.074
H5	0.913	1.250	-1.074
H6	0.913	-1.250	-1.074
H7	-0.913	-1.250	-1.074

	S1	C2	C3	H4	H5	H6	H7
S1		1.8220	1.8220	2.4830	2.4830	2.4830	2.4830
C2	1.8220		1.4762	1.0826	1.0826	2.2051	2.2051
C3	1.8220	1.4762		2.2051	2.2051	1.0826	1.0826
H4	2.4830	1.0826	2.2051		1.8267	3.0961	2.4998
H5	2.4830	1.0826	2.2051	1.8267		2.4998	3.0961
H6	2.4830	2.2051	1.0826	3.0961	2.4998		1.8267
H7	2.4830	2.2051	1.0826	2.4998	3.0961	1.8267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.101	S1	C2	H4	115.105
S1	C2	H5	115.105	S1	C3	C2	66.101
S1	C3	H6	115.105	S1	C3	H7	115.105
C2	S1	C3	47.798	C2	C3	H6	118.211
C2	C3	H7	118.211	C3	C2	H4	118.211
C3	C2	H5	118.211	H4	C2	H5	115.051
H6	C3	H7	115.051

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: mPW1PW91/TZVP

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	-0.104
2	C	-0.285
3	C	-0.285
4	H	0.168
5	H	0.168
6	H	0.168
7	H	0.168

	x	y	z	Total
	0.000	0.000	-2.101	2.101
CHELPG
AIM
ESP

<r²>	56.366
(<r²>)^1/2	7.508

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)