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	hartrees
Energy at 0K	-476.777051
Energy at 298.15K	-476.781527
HF Energy	-476.777051
Nuclear repulsion energy	101.436974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3016	12.22
2	A₁	1509	1440	5.04
3	A₁	1172	1119	2.66
4	A₁	1053	1006	0.49
5	A₁	672	642	24.38
6	A₂	3244	3097	0.00
7	A₂	1191	1137	0.00
8	A₂	909	868	0.00
9	B₁	3257	3110	5.50
10	B₁	971	927	5.30
11	B₁	838	801	0.76
12	B₂	3157	3014	12.39
13	B₂	1478	1411	0.43
14	B₂	1080	1031	34.85
15	B₂	712	680	0.43

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.862
C2	0.000	0.739	-0.792
C3	0.000	-0.739	-0.792
H4	-0.914	1.252	-1.073
H5	0.914	1.252	-1.073
H6	0.914	-1.252	-1.073
H7	-0.914	-1.252	-1.073

	S1	C2	C3	H4	H5	H6	H7
S1		1.8114	1.8114	2.4794	2.4794	2.4794	2.4794
C2	1.8114		1.4785	1.0849	1.0849	2.2085	2.2085
C3	1.8114	1.4785		2.2085	2.2085	1.0849	1.0849
H4	2.4794	1.0849	2.2085		1.8277	3.0993	2.5031
H5	2.4794	1.0849	2.2085	1.8277		2.5031	3.0993
H6	2.4794	2.2085	1.0849	3.0993	2.5031		1.8277
H7	2.4794	2.2085	1.0849	2.5031	3.0993	1.8277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.914	S1	C2	H4	115.460
S1	C2	H5	115.460	S1	C3	C2	65.914
S1	C3	H6	115.460	S1	C3	H7	115.460
C2	S1	C3	48.172	C2	C3	H6	118.179
C2	C3	H7	118.179	C3	C2	H4	118.179
C3	C2	H5	118.179	H4	C2	H5	114.773
H6	C3	H7	114.773

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B1B95/6-31G**

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	0.007
2	C	-0.341
3	C	-0.341
4	H	0.169
5	H	0.169
6	H	0.169
7	H	0.169

	x	y	z	Total
	0.000	0.000	-2.069	2.069
CHELPG
AIM
ESP

<r²>	55.945
(<r²>)^1/2	7.480

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)