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	hartrees
Energy at 0K	-476.835166
Energy at 298.15K	-476.839648
HF Energy	-476.835166
Nuclear repulsion energy	101.775536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3013	15.48
2	A₁	1496	1433	3.00
3	A₁	1159	1110	1.19
4	A₁	1047	1003	1.03
5	A₁	662	634	23.84
6	A₂	3226	3090	0.00
7	A₂	1196	1146	0.00
8	A₂	906	868	0.00
9	B₁	3240	3104	4.27
10	B₁	966	926	3.87
11	B₁	838	802	0.53
12	B₂	3144	3012	13.40
13	B₂	1472	1410	1.00
14	B₂	1081	1035	25.34
15	B₂	711	681	0.65

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.858
C2	0.000	0.739	-0.788
C3	0.000	-0.739	-0.788
H4	-0.912	1.249	-1.067
H5	0.912	1.249	-1.067
H6	0.912	-1.249	-1.067
H7	-0.912	-1.249	-1.067

	S1	C2	C3	H4	H5	H6	H7
S1		1.8043	1.8043	2.4689	2.4689	2.4689	2.4689
C2	1.8043		1.4772	1.0817	1.0817	2.2043	2.2043
C3	1.8043	1.4772		2.2043	2.2043	1.0817	1.0817
H4	2.4689	1.0817	2.2043		1.8247	3.0928	2.4972
H5	2.4689	1.0817	2.2043	1.8247		2.4972	3.0928
H6	2.4689	2.2043	1.0817	3.0928	2.4972		1.8247
H7	2.4689	2.2043	1.0817	2.4972	3.0928	1.8247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.836	S1	C2	H4	115.331
S1	C2	H5	115.331	S1	C3	C2	65.836
S1	C3	H6	115.331	S1	C3	H7	115.331
C2	S1	C3	48.328	C2	C3	H6	118.134
C2	C3	H7	118.134	C3	C2	H4	118.134
C3	C2	H5	118.134	H4	C2	H5	115.013
H6	C3	H7	115.013

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: mPW1PW91/cc-pV(T+d)Z

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	-0.153
2	C	-0.152
3	C	-0.152
4	H	0.114
5	H	0.114
6	H	0.114
7	H	0.114

	x	y	z	Total
	0.000	0.000	-1.911	1.911
CHELPG
AIM
ESP

<r²>	55.796
(<r²>)^1/2	7.470

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: mPW1PW91/cc-pV(T+d)Z

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)