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	hartrees
Energy at 0K	-476.722201
Energy at 298.15K	-476.726614
HF Energy	-476.722201
Nuclear repulsion energy	98.482574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3051	4.58
2	A₁	1530	1460	2.18
3	A₁	1175	1120	2.31
4	A₁	1085	1034	4.08
5	A₁	609	581	22.60
6	A₂	3288	3136	0.00
7	A₂	1223	1166	0.00
8	A₂	901	859	0.00
9	B₁	3305	3152	4.65
10	B₁	938	894	5.29
11	B₁	862	822	1.61
12	B₂	3194	3046	5.69
13	B₂	1508	1438	5.57
14	B₂	1115	1063	43.87
15	B₂	627	598	0.59

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.908
C2	0.000	0.738	-0.844
C3	0.000	-0.738	-0.844
H4	-0.914	1.259	-1.101
H5	0.914	1.259	-1.101
H6	0.914	-1.259	-1.101
H7	-0.914	-1.259	-1.101

	S1	C2	C3	H4	H5	H6	H7
S1		1.9015	1.9015	2.5413	2.5413	2.5413	2.5413
C2	1.9015		1.4758	1.0827	1.0827	2.2109	2.2109
C3	1.9015	1.4758		2.2109	2.2109	1.0827	1.0827
H4	2.5413	1.0827	2.2109		1.8270	3.1109	2.5178
H5	2.5413	1.0827	2.2109	1.8270		2.5178	3.1109
H6	2.5413	2.2109	1.0827	3.1109	2.5178		1.8270
H7	2.5413	2.2109	1.0827	2.5178	3.1109	1.8270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.167	S1	C2	H4	113.935
S1	C2	H5	113.935	S1	C3	C2	67.167
S1	C3	H6	113.935	S1	C3	H7	113.935
C2	S1	C3	45.667	C2	C3	H6	118.767
C2	C3	H7	118.767	C3	C2	H4	118.767
C3	C2	H5	118.767	H4	C2	H5	115.083
H6	C3	H7	115.083

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B1B95/6-31G

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	0.107
2	C	-0.482
3	C	-0.482
4	H	0.214
5	H	0.214
6	H	0.214
7	H	0.214

	x	y	z	Total
	0.000	0.000	-2.451	2.451
CHELPG
AIM
ESP

<r²>	58.797
(<r²>)^1/2	7.668

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)