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	hartrees
Energy at 0K	-476.799745
Energy at 298.15K	-476.804207
HF Energy	-476.799745
Nuclear repulsion energy	100.901463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3023	15.80
2	A₁	1489	1427	2.09
3	A₁	1165	1116	1.60
4	A₁	1039	995	0.71
5	A₁	660	632	25.76
6	A₂	3246	3110	0.00
7	A₂	1188	1138	0.00
8	A₂	897	859	0.00
9	B₁	3260	3124	2.90
10	B₁	956	916	3.14
11	B₁	831	796	0.67
12	B₂	3153	3021	11.06
13	B₂	1457	1396	1.16
14	B₂	1059	1014	22.72
15	B₂	692	663	0.37

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.868
C2	0.000	0.740	-0.800
C3	0.000	-0.740	-0.800
H4	-0.920	1.256	-1.073
H5	0.920	1.256	-1.073
H6	0.920	-1.256	-1.073
H7	-0.920	-1.256	-1.073

	S1	C2	C3	H4	H5	H6	H7
S1		1.8247	1.8247	2.4877	2.4877	2.4877	2.4877
C2	1.8247		1.4799	1.0891	1.0891	2.2142	2.2142
C3	1.8247	1.4799		2.2142	2.2142	1.0891	1.0891
H4	2.4877	1.0891	2.2142		1.8395	3.1129	2.5112
H5	2.4877	1.0891	2.2142	1.8395		2.5112	3.1129
H6	2.4877	2.2142	1.0891	3.1129	2.5112		1.8395
H7	2.4877	2.2142	1.0891	2.5112	3.1129	1.8395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.076	S1	C2	H4	114.892
S1	C2	H5	114.892	S1	C3	C2	66.076
S1	C3	H6	114.892	S1	C3	H7	114.892
C2	S1	C3	47.848	C2	C3	H6	118.259
C2	C3	H7	118.259	C3	C2	H4	118.259
C3	C2	H5	118.259	H4	C2	H5	115.230
H6	C3	H7	115.230

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.065
2	C	0.648
3	C	0.648
4	H	-0.340
5	H	-0.340
6	H	-0.340
7	H	-0.340

	x	y	z	Total
	0.000	0.000	-2.020	2.020
CHELPG
AIM
ESP

<r²>	56.648
(<r²>)^1/2	7.527

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)