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	hartrees
Energy at 0K	-476.593571
Energy at 298.15K	-476.598052
HF Energy	-476.593571
Nuclear repulsion energy	101.336707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3019	18.07
2	A₁	1514	1453	4.02
3	A₁	1173	1126	3.31
4	A₁	1055	1012	0.39
5	A₁	667	640	27.36
6	A₂	3229	3098	0.00
7	A₂	1202	1154	0.00
8	A₂	919	882	0.00
9	B₁	3244	3112	9.37
10	B₁	980	941	11.10
11	B₁	849	815	0.80
12	B₂	3144	3017	16.92
13	B₂	1482	1422	1.37
14	B₂	1082	1038	47.17
15	B₂	702	673	0.75

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.864
C2	0.000	0.738	-0.794
C3	0.000	-0.738	-0.794
H4	-0.914	1.252	-1.072
H5	0.914	1.252	-1.072
H6	0.914	-1.252	-1.072
H7	-0.914	-1.252	-1.072

	S1	C2	C3	H4	H5	H6	H7
S1		1.8152	1.8152	2.4799	2.4799	2.4799	2.4799
C2	1.8152		1.4765	1.0848	1.0848	2.2076	2.2076
C3	1.8152	1.4765		2.2076	2.2076	1.0848	1.0848
H4	2.4799	1.0848	2.2076		1.8286	3.1004	2.5038
H5	2.4799	1.0848	2.2076	1.8286		2.5038	3.1004
H6	2.4799	2.2076	1.0848	3.1004	2.5038		1.8286
H7	2.4799	2.2076	1.0848	2.5038	3.1004	1.8286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.001	S1	C2	H4	115.228
S1	C2	H5	115.228	S1	C3	C2	66.001
S1	C3	H6	115.228	S1	C3	H7	115.228
C2	S1	C3	47.997	C2	C3	H6	118.263
C2	C3	H7	118.263	C3	C2	H4	118.263
C3	C2	H5	118.263	H4	C2	H5	114.882
H6	C3	H7	114.882

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HSEh1PBE/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	0.024
2	C	-0.545
3	C	-0.545
4	H	0.267
5	H	0.267
6	H	0.267
7	H	0.267

	x	y	z	Total
	0.000	0.000	-2.146	2.146
CHELPG
AIM
ESP

<r²>	56.408
(<r²>)^1/2	7.511

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)