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	hartrees
Energy at 0K	-476.521052
Energy at 298.15K	-476.525520
HF Energy	-476.393619
Nuclear repulsion energy	100.772284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3021	11.72
2	A₁	1548	1469	5.98
3	A₁	1174	1115	3.54
4	A₁	1078	1023	0.31
5	A₁	649	616	25.45
6	A₂	3263	3097	0.00
7	A₂	1223	1161	0.00
8	A₂	930	883	0.00
9	B₁	3276	3110	6.49
10	B₁	988	938	5.48
11	B₁	856	813	0.43
12	B₂	3180	3019	12.29
13	B₂	1520	1443	0.12
14	B₂	1106	1049	37.22
15	B₂	682	647	0.39

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.869
C2	0.000	0.741	-0.798
C3	0.000	-0.741	-0.798
H4	-0.914	1.253	-1.083
H5	0.914	1.253	-1.083
H6	0.914	-1.253	-1.083
H7	-0.914	-1.253	-1.083

	S1	C2	C3	H4	H5	H6	H7
S1		1.8243	1.8243	2.4930	2.4930	2.4930	2.4930
C2	1.8243		1.4815	1.0855	1.0855	2.2113	2.2113
C3	1.8243	1.4815		2.2113	2.2113	1.0855	1.0855
H4	2.4930	1.0855	2.2113		1.8276	3.1011	2.5053
H5	2.4930	1.0855	2.2113	1.8276		2.5053	3.1011
H6	2.4930	2.2113	1.0855	3.1011	2.5053		1.8276
H7	2.4930	2.2113	1.0855	2.5053	3.1011	1.8276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.043	S1	C2	H4	115.555
S1	C2	H5	115.555	S1	C3	C2	66.043
S1	C3	H6	115.555	S1	C3	H7	115.555
C2	S1	C3	47.914	C2	C3	H6	118.137
C2	C3	H7	118.137	C3	C2	H4	118.137
C3	C2	H5	118.137	H4	C2	H5	114.671
H6	C3	H7	114.671

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP/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	-0.011
2	C	-0.390
3	C	-0.390
4	H	0.198
5	H	0.198
6	H	0.198
7	H	0.198

	x	y	z	Total
	0.000	0.000	-2.135	2.135
CHELPG
AIM
ESP

<r²>	56.705
(<r²>)^1/2	7.530

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)