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	hartrees
Energy at 0K	-476.694449
Energy at 298.15K	-476.698856
HF Energy	-476.694449
Nuclear repulsion energy	98.413684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	3209	9.80
2	A₁	1527	1527	0.23
3	A₁	1165	1165	0.78
4	A₁	1084	1084	8.34
5	A₁	608	608	24.28
6	A₂	3311	3311	0.00
7	A₂	1223	1223	0.00
8	A₂	910	910	0.00
9	B₁	3325	3325	11.85
10	B₁	947	947	4.35
11	B₁	867	867	3.88
12	B₂	3202	3202	13.19
13	B₂	1503	1503	9.49
14	B₂	1123	1123	70.59
15	B₂	617	617	0.33

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.906
C2	0.000	0.745	-0.840
C3	0.000	-0.745	-0.840
H4	-0.915	1.262	-1.102
H5	0.915	1.262	-1.102
H6	0.915	-1.262	-1.102
H7	-0.915	-1.262	-1.102

	S1	C2	C3	H4	H5	H6	H7
S1		1.8980	1.8980	2.5419	2.5419	2.5419	2.5419
C2	1.8980		1.4906	1.0831	1.0831	2.2216	2.2216
C3	1.8980	1.4906		2.2216	2.2216	1.0831	1.0831
H4	2.5419	1.0831	2.2216		1.8302	3.1178	2.5241
H5	2.5419	1.0831	2.2216	1.8302		2.5241	3.1178
H6	2.5419	2.2216	1.0831	3.1178	2.5241		1.8302
H7	2.5419	2.2216	1.0831	2.5241	3.1178	1.8302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.879	S1	C2	H4	114.203
S1	C2	H5	114.203	S1	C3	C2	66.879
S1	C3	H6	114.203	S1	C3	H7	114.203
C2	S1	C3	46.242	C2	C3	H6	118.495
C2	C3	H7	118.495	C3	C2	H4	118.495
C3	C2	H5	118.495	H4	C2	H5	115.314
H6	C3	H7	115.314

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/SDD

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	0.032
2	C	-0.546
3	C	-0.546
4	H	0.265
5	H	0.265
6	H	0.265
7	H	0.265

	x	y	z	Total
	0.000	0.000	-2.564	2.564
CHELPG
AIM
ESP

<r²>	58.821
(<r²>)^1/2	7.670

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)