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	hartrees
Energy at 0K	-476.818294
Energy at 298.15K	-476.822772
HF Energy	-476.818294
Nuclear repulsion energy	101.533034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3016	15.63
2	A₁	1496	1437	4.15
3	A₁	1167	1120	3.04
4	A₁	1047	1005	0.27
5	A₁	667	640	26.15
6	A₂	3225	3096	0.00
7	A₂	1185	1138	0.00
8	A₂	907	871	0.00
9	B₁	3239	3110	7.17
10	B₁	968	929	9.41
11	B₁	838	805	0.77
12	B₂	3140	3014	13.69
13	B₂	1466	1407	1.26
14	B₂	1075	1032	42.89
15	B₂	706	677	0.73

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.862
C2	0.000	0.738	-0.792
C3	0.000	-0.738	-0.792
H4	-0.913	1.248	-1.070
H5	0.913	1.248	-1.070
H6	0.913	-1.248	-1.070
H7	-0.913	-1.248	-1.070

	S1	C2	C3	H4	H5	H6	H7
S1		1.8110	1.8110	2.4746	2.4746	2.4746	2.4746
C2	1.8110		1.4760	1.0826	1.0826	2.2040	2.2040
C3	1.8110	1.4760		2.2040	2.2040	1.0826	1.0826
H4	2.4746	1.0826	2.2040		1.8270	3.0940	2.4970
H5	2.4746	1.0826	2.2040	1.8270		2.4970	3.0940
H6	2.4746	2.2040	1.0826	3.0940	2.4970		1.8270
H7	2.4746	2.2040	1.0826	2.4970	3.0940	1.8270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.953	S1	C2	H4	115.231
S1	C2	H5	115.231	S1	C3	C2	65.953
S1	C3	H6	115.231	S1	C3	H7	115.231
C2	S1	C3	48.095	C2	C3	H6	118.134
C2	C3	H7	118.134	C3	C2	H4	118.134
C3	C2	H5	118.134	H4	C2	H5	115.077
H6	C3	H7	115.077

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B1B95/6-311G**

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	-0.003
2	C	-0.353
3	C	-0.353
4	H	0.177
5	H	0.177
6	H	0.177
7	H	0.177

	x	y	z	Total
	0.000	0.000	-2.071	2.071
CHELPG
AIM
ESP

<r²>	56.182
(<r²>)^1/2	7.495

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)