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	hartrees
Energy at 0K	-516.177474
Energy at 298.15K	-516.184081
Nuclear repulsion energy	159.856454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3087	3.40
2	A	3128	3025	14.64
3	A	3108	3005	16.21
4	A	3099	2997	9.04
5	A	3076	2975	13.35
6	A	3014	2915	28.89
7	A	1498	1449	6.78
8	A	1492	1442	3.75
9	A	1481	1432	6.53
10	A	1416	1370	4.98
11	A	1382	1337	7.59
12	A	1190	1151	1.17
13	A	1188	1149	1.98
14	A	1098	1062	19.36
15	A	1063	1028	4.48
16	A	1019	985	2.54
17	A	937	906	3.32
18	A	921	891	1.95
19	A	881	852	2.32
20	A	638	617	5.78
21	A	602	582	21.35
22	A	387	374	0.13
23	A	301	291	1.85
24	A	228	221	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.779	-0.302	-0.177
C2	-0.516	0.164	0.500
C3	0.372	1.150	-0.152
S4	1.091	-0.527	-0.055
H5	-1.641	-0.370	-1.256
H6	-2.083	-1.283	0.188
H7	-2.594	0.399	0.025
H8	-0.578	0.233	1.581
H9	0.114	1.478	-1.151
H10	0.862	1.897	0.458

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5069	2.5951	2.8814	1.0898	1.0900	1.0938	2.1951	2.7746	3.4950
C2	1.5069		1.4782	1.8357	2.1528	2.1556	2.1443	1.0844	2.2020	2.2144
C3	2.5951	1.4782		1.8267	2.7530	3.4727	3.0646	2.1781	1.0829	1.0821
S4	2.8814	1.8357	1.8267		2.9883	3.2719	3.8004	2.4575	2.4851	2.4879
H5	1.0898	2.1528	2.7530	2.9883		1.7648	1.7721	3.0886	2.5503	3.7871
H6	1.0900	2.1556	3.4727	3.2719	1.7648		1.7654	2.5500	3.7737	4.3426
H7	1.0938	2.1443	3.0646	3.8004	1.7721	1.7654		2.5518	3.1429	3.7918
H8	2.1951	1.0844	2.1781	2.4575	3.0886	2.5500	2.5518		3.0805	2.4703
H9	2.7746	2.2020	1.0829	2.4851	2.5503	3.7737	3.1429	3.0805		1.8236
H10	3.4950	2.2144	1.0821	2.4879	3.7871	4.3426	3.7918	2.4703	1.8236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.760	C1	C2	S4	118.764
C1	C2	H8	114.822	C2	C1	H5	110.981
C2	C1	H6	111.190	C2	C1	H7	110.061
C2	C3	S4	66.514	C2	C3	H9	117.760
C2	C3	H10	118.932	C2	S4	C3	47.607
C3	C2	S4	65.879	C3	C2	H8	115.564
S4	C2	H8	112.038	S4	C3	H9	114.910
S4	C3	H10	115.174	H5	C1	H6	108.121
H5	C1	H7	108.505	H6	C1	H7	107.879
H9	C3	H10	114.764

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.408
2	C	0.098
3	C	-0.327
4	S	-0.251
5	H	0.145
6	H	0.142
7	H	0.153
8	H	0.136
9	H	0.153
10	H	0.158

	x	y	z	Total
	-1.636	1.302	0.270	2.108
CHELPG
AIM
ESP

	x	y	z
x	9.722	-0.548	-0.110
y	-0.548	8.387	0.081
z	-0.110	0.081	7.309

<r²>	104.225
(<r²>)^1/2	10.209

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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