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	hartrees
Energy at 0K	-476.793042
Energy at 298.15K	-476.797467
HF Energy	-476.793042
Nuclear repulsion energy	100.436893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3018	13.43
2	A₁	1508	1451	5.11
3	A₁	1147	1104	4.05
4	A₁	1051	1012	0.79
5	A₁	627	604	28.08
6	A₂	3216	3096	0.00
7	A₂	1196	1151	0.00
8	A₂	903	869	0.00
9	B₁	3229	3109	5.39
10	B₁	958	922	4.39
11	B₁	839	807	0.97
12	B₂	3134	3017	12.15
13	B₂	1481	1425	0.55
14	B₂	1080	1039	40.38
15	B₂	661	636	0.95

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.875
C2	0.000	0.742	-0.806
C3	0.000	-0.742	-0.806
H4	-0.915	1.258	-1.083
H5	0.915	1.258	-1.083
H6	0.915	-1.258	-1.083
H7	-0.915	-1.258	-1.083

	S1	C2	C3	H4	H5	H6	H7
S1		1.8376	1.8376	2.5006	2.5006	2.5006	2.5006
C2	1.8376		1.4831	1.0866	1.0866	2.2161	2.2161
C3	1.8376	1.4831		2.2161	2.2161	1.0866	1.0866
H4	2.5006	1.0866	2.2161		1.8307	3.1110	2.5154
H5	2.5006	1.0866	2.2161	1.8307		2.5154	3.1110
H6	2.5006	2.2161	1.0866	3.1110	2.5154		1.8307
H7	2.5006	2.2161	1.0866	2.5154	3.1110	1.8307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.201	S1	C2	H4	115.119
S1	C2	H5	115.119	S1	C3	C2	66.201
S1	C3	H6	115.119	S1	C3	H7	115.119
C2	S1	C3	47.597	C2	C3	H6	118.361
C2	C3	H7	118.361	C3	C2	H4	118.361
C3	C2	H5	118.361	H4	C2	H5	114.785
H6	C3	H7	114.785

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.048
2	C	-0.341
3	C	-0.341
4	H	0.182
5	H	0.182
6	H	0.182
7	H	0.182

	x	y	z	Total
	0.000	0.000	-2.158	2.158
CHELPG
AIM
ESP

<r²>	57.249
(<r²>)^1/2	7.566

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)