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	hartrees
Energy at 0K	-515.787640
Energy at 298.15K	-515.794298
HF Energy	-515.616261
Nuclear repulsion energy	159.532255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3094	4.94
2	A	3193	3031	16.53
3	A	3171	3010	19.52
4	A	3170	3009	2.24
5	A	3150	2990	14.44
6	A	3077	2921	24.73
7	A	1546	1468	6.02
8	A	1539	1461	4.81
9	A	1528	1451	4.49
10	A	1462	1387	3.35
11	A	1419	1347	7.78
12	A	1223	1161	4.35
13	A	1215	1153	2.69
14	A	1129	1072	20.56
15	A	1096	1040	9.74
16	A	1048	995	3.41
17	A	959	910	3.58
18	A	949	901	3.42
19	A	905	859	2.13
20	A	655	622	9.11
21	A	624	592	17.26
22	A	392	372	0.25
23	A	305	289	1.72
24	A	238	226	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.783	-0.297	-0.179
C2	-0.515	0.155	0.502
C3	0.380	1.143	-0.148
S4	1.092	-0.527	-0.056
H5	-1.646	-0.385	-1.260
H6	-2.119	-1.268	0.197
H7	-2.580	0.431	0.009
H8	-0.598	0.230	1.584
H9	0.113	1.501	-1.141
H10	0.864	1.909	0.454

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5087	2.5989	2.8863	1.0931	1.0939	1.0961	2.1884	2.7844	3.5034
C2	1.5087		1.4832	1.8321	2.1622	2.1663	2.1416	1.0877	2.2143	2.2314
C3	2.5989	1.4832		1.8177	2.7706	3.4901	3.0492	2.1887	1.0882	1.0879
S4	2.8863	1.8321	1.8177		2.9939	3.3054	3.7955	2.4733	2.4993	2.4992
H5	1.0931	2.1622	2.7706	2.9939		1.7681	1.7744	3.0923	2.5818	3.8080
H6	1.0939	2.1663	3.4901	3.3054	1.7681		1.7699	2.5459	3.8000	4.3657
H7	1.0961	2.1416	3.0492	3.7955	1.7744	1.7699		2.5399	3.1179	3.7746
H8	2.1884	1.0877	2.1887	2.4733	3.0923	2.5459	2.5399		3.0892	2.4964
H9	2.7844	2.2143	1.0882	2.4993	2.5818	3.8000	3.1179	3.0892		1.8094
H10	3.5034	2.2314	1.0879	2.4992	3.8080	4.3657	3.7746	2.4964	1.8094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.603	C1	C2	S4	119.205
C1	C2	H8	113.898	C2	C1	H5	111.408
C2	C1	H6	111.696	C2	C1	H7	109.587
C2	C3	S4	66.532	C2	C3	H9	118.079
C2	C3	H10	119.637	C2	S4	C3	47.952
C3	C2	S4	65.516	C3	C2	H8	115.865
S4	C2	H8	113.312	S4	C3	H9	116.384
S4	C3	H10	116.397	H5	C1	H6	107.895
H5	C1	H7	108.291	H6	C1	H7	107.833
H9	C3	H10	112.510

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

using model chemistry: B2PLYP/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	-0.454
2	C	-0.205
3	C	-0.394
4	S	-0.025
5	H	0.171
6	H	0.170
7	H	0.160
8	H	0.191
9	H	0.192
10	H	0.195

	x	y	z	Total
	-1.745	1.434	0.290	2.277
CHELPG
AIM
ESP

	x	y	z
x	7.761	-0.634	-0.299
y	-0.634	6.821	-0.048
z	-0.299	-0.048	5.454

<r²>	104.207
(<r²>)^1/2	10.208

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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