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	hartrees
Energy at 0K	-23.823797
Energy at 298.15K	-23.828172
HF Energy	-23.823797
Nuclear repulsion energy	37.192969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3029	20.09
2	A₁	1496	1445	3.22
3	A₁	1134	1095	4.08
4	A₁	1036	1000	1.32
5	A₁	629	608	27.91
6	A₂	3218	3108	0.00
7	A₂	1176	1136	0.00
8	A₂	872	842	0.00
9	B₁	3236	3125	23.05
10	B₁	941	908	8.65
11	B₁	817	789	2.13
12	B₂	3133	3026	24.75
13	B₂	1458	1408	0.47
14	B₂	1047	1011	49.95
15	B₂	647	624	0.48

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.193
C2	0.000	0.751	-0.505
C3	0.000	-0.751	-0.505
H4	-0.924	1.270	-0.779
H5	0.924	1.270	-0.779
H6	0.924	-1.270	-0.779
H7	-0.924	-1.270	-0.779

	S1	C2	C3	H4	H5	H6	H7
S1		1.8569	1.8569	2.5208	2.5208	2.5208	2.5208
C2	1.8569		1.5023	1.0948	1.0948	2.2396	2.2396
C3	1.8569	1.5023		2.2396	2.2396	1.0948	1.0948
H4	2.5208	1.0948	2.2396		1.8487	3.1422	2.5408
H5	2.5208	1.0948	2.2396	1.8487		2.5408	3.1422
H6	2.5208	2.2396	1.0948	3.1422	2.5408		1.8487
H7	2.5208	2.2396	1.0948	2.5408	3.1422	1.8487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.139	S1	C2	H4	114.836
S1	C2	H5	114.836	S1	C3	C2	66.139
S1	C3	H6	114.836	S1	C3	H7	114.836
C2	S1	C3	47.723	C2	C3	H6	118.311
C2	C3	H7	118.311	C3	C2	H4	118.311
C3	C2	H5	118.311	H4	C2	H5	115.193
H6	C3	H7	115.193

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYP/CEP-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	-0.207
2	C	-0.319
3	C	-0.319
4	H	0.211
5	H	0.211
6	H	0.211
7	H	0.211

	x	y	z	Total
	0.000	0.000	-2.254	2.254
CHELPG
AIM
ESP

<r²>	43.064
(<r²>)^1/2	6.562

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)