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	hartrees
Energy at 0K	-476.833232
Energy at 298.15K	-476.837713
HF Energy	-476.833232
Nuclear repulsion energy	102.081010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3153	15.77
2	A₁	1494	1494	3.04
3	A₁	1162	1162	1.15
4	A₁	1045	1045	0.85
5	A₁	670	670	23.06
6	A₂	3235	3235	0.00
7	A₂	1191	1191	0.00
8	A₂	904	904	0.00
9	B₁	3249	3249	4.64
10	B₁	965	965	3.89
11	B₁	834	834	0.51
12	B₂	3151	3151	13.29
13	B₂	1469	1469	0.70
14	B₂	1078	1078	26.50
15	B₂	723	723	0.74

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.854
C2	0.000	0.738	-0.784
C3	0.000	-0.738	-0.784
H4	-0.911	1.246	-1.064
H5	0.911	1.246	-1.064
H6	0.911	-1.246	-1.064
H7	-0.911	-1.246	-1.064

	S1	C2	C3	H4	H5	H6	H7
S1		1.7971	1.7971	2.4624	2.4624	2.4624	2.4624
C2	1.7971		1.4758	1.0798	1.0798	2.2007	2.2007
C3	1.7971	1.4758		2.2007	2.2007	1.0798	1.0798
H4	2.4624	1.0798	2.2007		1.8214	3.0865	2.4918
H5	2.4624	1.0798	2.2007	1.8214		2.4918	3.0865
H6	2.4624	2.2007	1.0798	3.0865	2.4918		1.8214
H7	2.4624	2.2007	1.0798	2.4918	3.0865	1.8214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.758	S1	C2	H4	115.454
S1	C2	H5	115.454	S1	C3	C2	65.758
S1	C3	H6	115.454	S1	C3	H7	115.454
C2	S1	C3	48.485	C2	C3	H6	118.065
C2	C3	H7	118.065	C3	C2	H4	118.065
C3	C2	H5	118.065	H4	C2	H5	115.001
H6	C3	H7	115.001

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B1B95/Def2TZVPP

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	-0.142
2	C	-0.148
3	C	-0.148
4	H	0.110
5	H	0.110
6	H	0.110
7	H	0.110

	x	y	z	Total
	0.000	0.000	-1.858	1.858
CHELPG
AIM
ESP

<r²>	55.550
(<r²>)^1/2	7.453

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)