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	hartrees
Energy at 0K	-476.507552
Energy at 298.15K	-476.511921
HF Energy	-476.507552
Nuclear repulsion energy	100.051349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3047	3029	12.75
2	A₁	1419	1410	3.37
3	A₁	1129	1122	2.31
4	A₁	995	989	0.34
5	A₁	640	637	20.81
6	A₂	3134	3115	0.00
7	A₂	1138	1131	0.00
8	A₂	853	848	0.00
9	B₁	3148	3129	6.40
10	B₁	912	907	5.35
11	B₁	801	797	0.48
12	B₂	3046	3028	13.76
13	B₂	1389	1381	0.48
14	B₂	1005	999	25.05
15	B₂	661	657	0.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.876
C2	0.000	0.745	-0.806
C3	0.000	-0.745	-0.806
H4	-0.929	1.268	-1.084
H5	0.929	1.268	-1.084
H6	0.929	-1.268	-1.084
H7	-0.929	-1.268	-1.084

	S1	C2	C3	H4	H5	H6	H7
S1		1.8391	1.8391	2.5125	2.5125	2.5125	2.5125
C2	1.8391		1.4890	1.1020	1.1020	2.2340	2.2340
C3	1.8391	1.4890		2.2340	2.2340	1.1020	1.1020
H4	2.5125	1.1020	2.2340		1.8578	3.1438	2.5361
H5	2.5125	1.1020	2.2340	1.8578		2.5361	3.1438
H6	2.5125	2.2340	1.1020	3.1438	2.5361		1.8578
H7	2.5125	2.2340	1.1020	2.5361	3.1438	1.8578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.121	S1	C2	H4	115.040
S1	C2	H5	115.040	S1	C3	C2	66.121
S1	C3	H6	115.040	S1	C3	H7	115.040
C2	S1	C3	47.758	C2	C3	H6	118.365
C2	C3	H7	118.365	C3	C2	H4	118.365
C3	C2	H5	118.365	H4	C2	H5	114.899
H6	C3	H7	114.899

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBE/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	-0.106
2	C	-0.091
3	C	-0.091
4	H	0.072
5	H	0.072
6	H	0.072
7	H	0.072

	x	y	z	Total
	0.000	0.000	-1.832	1.832
CHELPG
AIM
ESP

<r²>	57.186
(<r²>)^1/2	7.562

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)