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	hartrees
Energy at 0K	-516.054416
Energy at 298.15K	-516.060905
Nuclear repulsion energy	155.575420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3145	9.42
2	A	3196	3072	15.30
3	A	3163	3041	14.85
4	A	3150	3028	17.73
5	A	3121	3001	21.90
6	A	3035	2917	30.95
7	A	1518	1460	12.87
8	A	1506	1448	2.73
9	A	1495	1437	14.14
10	A	1444	1388	11.54
11	A	1395	1341	2.61
12	A	1211	1165	3.53
13	A	1206	1159	5.46
14	A	1112	1069	41.89
15	A	1086	1044	4.96
16	A	1019	979	4.81
17	A	944	908	9.84
18	A	910	875	3.25
19	A	887	853	5.85
20	A	569	547	10.04
21	A	532	511	11.86
22	A	389	374	0.48
23	A	288	276	3.27
24	A	229	220	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.797	-0.363	-0.182
C2	-0.564	0.185	0.510
C3	0.301	1.198	-0.161
S4	1.156	-0.520	-0.050
H5	-1.638	-0.440	-1.263
H6	-2.053	-1.359	0.197
H7	-2.657	0.300	-0.003
H8	-0.621	0.239	1.594
H9	0.046	1.496	-1.174
H10	0.781	1.964	0.441

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5163	2.6148	2.9605	1.0959	1.0961	1.1007	2.2140	2.7998	3.5279
C2	1.5163		1.4906	1.9412	2.1654	2.1678	2.1582	1.0878	2.2193	2.2306
C3	2.6148	1.4906		1.9223	2.7675	3.4936	3.0948	2.2017	1.0866	1.0858
S4	2.9605	1.9412	1.9223		3.0479	3.3262	3.9008	2.5372	2.5614	2.5593
H5	1.0959	2.1654	2.7675	3.0479		1.7748	1.7815	3.1089	2.5682	3.8126
H6	1.0961	2.1678	3.4936	3.3262	1.7748		1.7776	2.5611	3.7999	4.3737
H7	1.1007	2.1582	3.0948	3.9008	1.7815	1.7776		2.5891	3.1793	3.8447
H8	2.2140	1.0878	2.2017	2.5372	3.1089	2.5611	2.5891		3.1126	2.5034
H9	2.7998	2.2193	1.0866	2.5614	2.5682	3.7999	3.1793	3.1126		1.8348
H10	3.5279	2.2306	1.0858	2.5593	3.8126	4.3737	3.8447	2.5034	1.8348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.817	C1	C2	S4	117.263
C1	C2	H8	115.481	C2	C1	H5	110.956
C2	C1	H6	111.139	C2	C1	H7	110.100
C2	C3	S4	67.976	C2	C3	H9	118.038
C2	C3	H10	119.108	C2	S4	C3	45.387
C3	C2	S4	66.637	C3	C2	H8	116.405
S4	C2	H8	110.601	S4	C3	H9	113.782
S4	C3	H10	113.666	H5	C1	H6	108.123
H5	C1	H7	108.389	H6	C1	H7	108.033
H9	C3	H10	115.264

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

using model chemistry: B3LYP/SDD

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	-0.598
2	C	-0.246
3	C	-0.580
4	S	0.022
5	H	0.215
6	H	0.218
7	H	0.200
8	H	0.260
9	H	0.251
10	H	0.258

	x	y	z	Total
	-2.098	1.506	0.309	2.601
CHELPG
AIM
ESP

	x	y	z
x	8.095	-0.791	-0.529
y	-0.791	7.012	-0.217
z	-0.529	-0.217	5.125

<r²>	108.323
(<r²>)^1/2	10.408

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

using model chemistry: B3LYP/SDD

States and conformations

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