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	hartrees
Energy at 0K	-515.955376
Energy at 298.15K	-515.961951
Nuclear repulsion energy	156.451954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3139	4.18
2	A	3203	3067	9.21
3	A	3176	3042	7.28
4	A	3159	3026	11.37
5	A	3131	2999	13.10
6	A	3047	2918	25.90
7	A	1538	1473	10.96
8	A	1527	1462	3.21
9	A	1515	1451	11.22
10	A	1459	1398	9.36
11	A	1419	1359	3.88
12	A	1227	1175	3.60
13	A	1222	1170	3.48
14	A	1124	1076	32.53
15	A	1096	1050	7.17
16	A	1033	989	3.29
17	A	962	921	8.33
18	A	915	877	2.77
19	A	906	867	5.33
20	A	604	578	10.00
21	A	566	542	15.80
22	A	397	380	0.37
23	A	292	280	2.87
24	A	226	217	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.786	-0.362	-0.180
C2	-0.560	0.179	0.504
C3	0.294	1.190	-0.158
S4	1.152	-0.514	-0.050
H5	-1.625	-0.456	-1.259
H6	-2.056	-1.348	0.210
H7	-2.636	0.314	-0.012
H8	-0.617	0.236	1.588
H9	0.044	1.487	-1.172
H10	0.768	1.958	0.443

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5040	2.5945	2.9444	1.0943	1.0941	1.0989	2.2025	2.7837	3.5058
C2	1.5040		1.4795	1.9282	2.1547	2.1572	2.1432	1.0873	2.2101	2.2210
C3	2.5945	1.4795		1.9111	2.7568	3.4776	3.0612	2.1880	1.0857	1.0848
S4	2.9444	1.9282	1.9111		3.0293	3.3244	3.8775	2.5247	2.5481	2.5504
H5	1.0943	2.1547	2.7568	3.0293		1.7714	1.7797	3.0983	2.5626	3.8011
H6	1.0941	2.1572	3.4776	3.3244	1.7714		1.7737	2.5452	3.7886	4.3537
H7	1.0989	2.1432	3.0612	3.8775	1.7797	1.7737		2.5776	3.1468	3.8073
H8	2.2025	1.0873	2.1880	2.5247	3.0983	2.5452	2.5776		3.1015	2.4887
H9	2.7837	2.2101	1.0857	2.5481	2.5626	3.7886	3.1468	3.1015		1.8315
H10	3.5058	2.2210	1.0848	2.5504	3.8011	4.3537	3.8073	2.4887	1.8315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.820	C1	C2	S4	117.627
C1	C2	H8	115.469	C2	C1	H5	111.067
C2	C1	H6	111.278	C2	C1	H7	109.877
C2	C3	S4	67.947	C2	C3	H9	118.170
C2	C3	H10	119.228	C2	S4	C3	45.330
C3	C2	S4	66.723	C3	C2	H8	116.117
S4	C2	H8	110.579	S4	C3	H9	113.608
S4	C3	H10	113.840	H5	C1	H6	108.085
H5	C1	H7	108.475	H6	C1	H7	107.955
H9	C3	H10	115.089

All results from a given calculation for C₃H₆S (Thiirane, methyl-)

using model chemistry: B3PW91/6-31G

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	C	-0.459
2	C	-0.340
3	C	-0.469
4	S	0.085
5	H	0.182
6	H	0.185
7	H	0.174
8	H	0.215
9	H	0.212
10	H	0.214

	x	y	z	Total
	-2.188	1.612	0.301	2.734
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	107.324
(<r²>)^1/2	10.360

All results from a given calculation for C3H6S (Thiirane, methyl-)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₃H₆S (Thiirane, methyl-)