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	hartrees
Energy at 0K	-476.538899
Energy at 298.15K	-476.543364
HF Energy	-476.402418
Nuclear repulsion energy	100.812424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3025	12.38
2	A₁	1531	1458	5.56
3	A₁	1162	1107	4.12
4	A₁	1074	1023	0.82
5	A₁	644	613	26.77
6	A₂	3261	3106	0.00
7	A₂	1211	1154	0.00
8	A₂	923	879	0.00
9	B₁	3273	3118	4.65
10	B₁	977	930	4.46
11	B₁	850	809	0.65
12	B₂	3174	3023	10.76
13	B₂	1503	1431	0.30
14	B₂	1103	1050	41.60
15	B₂	679	646	1.41

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.871
C2	0.000	0.741	-0.801
C3	0.000	-0.741	-0.801
H4	-0.913	1.253	-1.080
H5	0.913	1.253	-1.080
H6	0.913	-1.253	-1.080
H7	-0.913	-1.253	-1.080

	S1	C2	C3	H4	H5	H6	H7
S1		1.8284	1.8284	2.4922	2.4922	2.4922	2.4922
C2	1.8284		1.4828	1.0837	1.0837	2.2114	2.2114
C3	1.8284	1.4828		2.2114	2.2114	1.0837	1.0837
H4	2.4922	1.0837	2.2114		1.8268	3.1012	2.5061
H5	2.4922	1.0837	2.2114	1.8268		2.5061	3.1012
H6	2.4922	2.2114	1.0837	3.1012	2.5061		1.8268
H7	2.4922	2.2114	1.0837	2.5061	3.1012	1.8268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.078	S1	C2	H4	115.300
S1	C2	H5	115.300	S1	C3	C2	66.078
S1	C3	H6	115.300	S1	C3	H7	115.300
C2	S1	C3	47.843	C2	C3	H6	118.173
C2	C3	H7	118.173	C3	C2	H4	118.173
C3	C2	H5	118.173	H4	C2	H5	114.895
H6	C3	H7	114.895

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP/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	-0.078
2	C	-0.318
3	C	-0.318
4	H	0.179
5	H	0.179
6	H	0.179
7	H	0.179

<r²>	56.926
(<r²>)^1/2	7.545

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)