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	hartrees
Energy at 0K	-476.564349
Energy at 298.15K	-476.559973
HF Energy	-476.783492
Nuclear repulsion energy	100.430350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3022	13.20
2	A₁	1527	1466	5.92
3	A₁	1161	1115	3.72
4	A₁	1058	1016	0.18
5	A₁	635	609	26.74
6	A₂	3224	3096	0.00
7	A₂	1207	1159	0.00
8	A₂	911	875	0.00
9	B₁	3238	3110	8.21
10	B₁	970	932	5.49
11	B₁	844	811	0.54
12	B₂	3146	3021	14.74
13	B₂	1500	1441	0.15
14	B₂	1086	1043	36.05
15	B₂	664	638	0.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.876
C2	0.000	0.741	-0.806
C3	0.000	-0.741	-0.806
H4	-0.915	1.258	-1.084
H5	0.915	1.258	-1.084
H6	0.915	-1.258	-1.084
H7	-0.915	-1.258	-1.084

	S1	C2	C3	H4	H5	H6	H7
S1		1.8377	1.8377	2.5023	2.5023	2.5023	2.5023
C2	1.8377		1.4818	1.0871	1.0871	2.2158	2.2158
C3	1.8377	1.4818		2.2158	2.2158	1.0871	1.0871
H4	2.5023	1.0871	2.2158		1.8296	3.1109	2.5160
H5	2.5023	1.0871	2.2158	1.8296		2.5160	3.1109
H6	2.5023	2.2158	1.0871	3.1109	2.5160		1.8296
H7	2.5023	2.2158	1.0871	2.5160	3.1109	1.8296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.221	S1	C2	H4	115.255
S1	C2	H5	115.255	S1	C3	C2	66.221
S1	C3	H6	115.255	S1	C3	H7	115.255
C2	S1	C3	47.559	C2	C3	H6	118.399
C2	C3	H7	118.399	C3	C2	H4	118.399
C3	C2	H5	118.399	H4	C2	H5	114.573
H6	C3	H7	114.573

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: G3B3

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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	x	y	z	Total
	0.000	0.000	-2.149	2.149
CHELPG	0.000	0.000	-2.179	2.179
AIM
ESP	0.021	0.000	-2.199	2.199

Number	Element	Mulliken
1	S	-0.018
2	C	-0.373
3	C	-0.373
4	H	0.191
5	H	0.191
6	H	0.191
7	H	0.191

<r²>	56.905
(<r²>)^1/2	7.544

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)