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	hartrees
Energy at 0K	-516.122175
Energy at 298.15K	-516.128832
Nuclear repulsion energy	160.626001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3095	5.32
2	A	3161	3035	17.47
3	A	3137	3011	11.81
4	A	3132	3007	14.81
5	A	3117	2992	13.13
6	A	3043	2921	26.55
7	A	1492	1433	5.59
8	A	1487	1428	6.86
9	A	1472	1414	7.28
10	A	1413	1357	5.77
11	A	1377	1322	6.55
12	A	1205	1157	3.88
13	A	1186	1138	2.00
14	A	1098	1054	23.55
15	A	1063	1021	10.02
16	A	1021	980	5.55
17	A	940	902	4.86
18	A	927	890	4.07
19	A	895	859	1.89
20	A	675	648	9.21
21	A	641	615	17.95
22	A	380	365	0.22
23	A	300	288	1.55
24	A	237	227	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.768	-0.298	-0.177
C2	-0.511	0.162	0.504
C3	0.374	1.143	-0.153
S4	1.081	-0.525	-0.055
H5	-1.619	-0.358	-1.256
H6	-2.072	-1.282	0.179
H7	-2.584	0.403	0.023
H8	-0.569	0.234	1.585
H9	0.107	1.468	-1.152
H10	0.867	1.890	0.457

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5014	2.5816	2.8606	1.0905	1.0902	1.0938	2.1969	2.7536	3.4828
C2	1.5014		1.4755	1.8226	2.1434	2.1515	2.1410	1.0849	2.1974	2.2106
C3	2.5816	1.4755		1.8139	2.7278	3.4606	3.0545	2.1761	1.0840	1.0829
S4	2.8606	1.8226	1.8139		2.9594	3.2514	3.7814	2.4476	2.4740	2.4781
H5	1.0905	2.1434	2.7278	2.9594		1.7657	1.7734	3.0861	2.5144	3.7636
H6	1.0902	2.1515	3.4606	3.2514	1.7657		1.7678	2.5570	3.7526	4.3335
H7	1.0938	2.1410	3.0545	3.7814	1.7734	1.7678		2.5551	3.1236	3.7826
H8	2.1969	1.0849	2.1761	2.4476	3.0861	2.5570	2.5551		3.0772	2.4650
H9	2.7536	2.1974	1.0840	2.4740	2.5144	3.7526	3.1236	3.0772		1.8284
H10	3.4828	2.2106	1.0829	2.4781	3.7636	4.3335	3.7826	2.4650	1.8284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.261	C1	C2	S4	118.443
C1	C2	H8	115.349	C2	C1	H5	110.567
C2	C1	H6	111.239	C2	C1	H7	110.183
C2	C3	S4	66.372	C2	C3	H9	117.485
C2	C3	H10	118.747	C2	S4	C3	47.876
C3	C2	S4	65.752	C3	C2	H8	115.551
S4	C2	H8	112.159	S4	C3	H9	114.898
S4	C3	H10	115.284	H5	C1	H6	108.126
H5	C1	H7	108.560	H6	C1	H7	108.076
H9	C3	H10	115.090

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

using model chemistry: B1B95/6-311G**

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	-0.271
2	C	-0.342
3	C	-0.319
4	S	0.005
5	H	0.133
6	H	0.139
7	H	0.129
8	H	0.179
9	H	0.171
10	H	0.175

	x	y	z	Total
	-1.717	1.390	0.280	2.227
CHELPG
AIM
ESP

	x	y	z
x	8.542	-0.682	-0.306
y	-0.682	7.348	-0.053
z	-0.306	-0.053	5.785

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-311G**

States and conformations

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