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	hartrees
Energy at 0K	-475.295683
Energy at 298.15K	-475.300094
HF Energy	-475.295683
Nuclear repulsion energy	101.236056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	3020	10.67
2	A₁	1440	1419	3.62
3	A₁	1151	1134	2.83
4	A₁	1006	991	2.79
5	A₁	667	657	20.31
6	A₂	3150	3103	0.00
7	A₂	1138	1121	0.00
8	A₂	867	854	0.00
9	B₁	3162	3115	1.34
10	B₁	927	913	6.02
11	B₁	811	799	1.56
12	B₂	3066	3020	7.08
13	B₂	1408	1387	2.48
14	B₂	1028	1013	45.90
15	B₂	696	685	1.39

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.863
C2	0.000	0.739	-0.791
C3	0.000	-0.739	-0.791
H4	-0.923	1.256	-1.078
H5	0.923	1.256	-1.078
H6	0.923	-1.256	-1.078
H7	-0.923	-1.256	-1.078

	S1	C2	C3	H4	H5	H6	H7
S1		1.8114	1.8114	2.4892	2.4892	2.4892	2.4892
C2	1.8114		1.4775	1.0964	1.0964	2.2168	2.2168
C3	1.8114	1.4775		2.2168	2.2168	1.0964	1.0964
H4	2.4892	1.0964	2.2168		1.8461	3.1178	2.5125
H5	2.4892	1.0964	2.2168	1.8461		2.5125	3.1178
H6	2.4892	2.2168	1.0964	3.1178	2.5125		1.8461
H7	2.4892	2.2168	1.0964	2.5125	3.1178	1.8461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.931	S1	C2	H4	115.549
S1	C2	H5	115.549	S1	C3	C2	65.931
S1	C3	H6	115.549	S1	C3	H7	115.549
C2	S1	C3	48.138	C2	C3	H6	118.165
C2	C3	H7	118.165	C3	C2	H4	118.165
C3	C2	H5	118.165	H4	C2	H5	114.684
H6	C3	H7	114.684

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: SVWN/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	-0.005
2	C	-0.437
3	C	-0.437
4	H	0.220
5	H	0.220
6	H	0.220
7	H	0.220

	x	y	z	Total
	0.000	0.000	-2.059	2.059
CHELPG
AIM
ESP

<r²>	56.518
(<r²>)^1/2	7.518

All results from a given calculation for C2H4S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)