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	hartrees
Energy at 0K	-513.506303
Energy at 298.15K	-513.512763
Nuclear repulsion energy	156.980893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3130	6.31
2	A	3090	3070	12.62
3	A	3063	3043	12.07
4	A	3051	3031	8.88
5	A	3026	3006	14.42
6	A	2964	2944	24.32
7	A	1527	1517	7.49
8	A	1512	1503	4.95
9	A	1485	1476	4.66
10	A	1426	1416	5.27
11	A	1354	1345	8.10
12	A	1179	1172	2.47
13	A	1139	1132	5.06
14	A	1081	1074	26.08
15	A	1050	1043	7.22
16	A	1011	1004	2.60
17	A	936	930	6.82
18	A	891	885	3.15
19	A	843	838	3.92
20	A	579	575	3.90
21	A	547	544	19.24
22	A	382	380	0.32
23	A	291	289	2.28
24	A	222	221	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.795	-0.327	-0.185
C2	-0.535	0.170	0.520
C3	0.351	1.179	-0.161
S4	1.119	-0.529	-0.054
H5	-1.625	-0.400	-1.270
H6	-2.086	-1.322	0.189
H7	-2.631	0.372	0.002
H8	-0.606	0.249	1.609
H9	0.072	1.494	-1.169
H10	0.839	1.942	0.451

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5273	2.6223	2.9242	1.1011	1.1019	1.1058	2.2281	2.7879	3.5339
C2	1.5273		1.5059	1.8854	2.1727	2.1775	2.1688	1.0937	2.2308	2.2429
C3	2.6223	1.5059		1.8762	2.7625	3.5097	3.0941	2.2165	1.0928	1.0922
S4	2.9242	1.8854	1.8762		3.0049	3.3106	3.8576	2.5192	2.5367	2.5376
H5	1.1011	2.1727	2.7625	3.0049		1.7868	1.7965	3.1227	2.5452	3.8100
H6	1.1019	2.1775	3.5097	3.3106	1.7868		1.7893	2.5837	3.7990	4.3902
H7	1.1058	2.1688	3.0941	3.8576	1.7965	1.7893		2.5882	3.1528	3.8348
H8	2.2281	1.0937	2.2165	2.5192	3.1227	2.5837	2.5882		3.1190	2.5086
H9	2.7879	2.2308	1.0928	2.5367	2.5452	3.7990	3.1528	3.1190		1.8472
H10	3.5339	2.2429	1.0922	2.5376	3.8100	4.3902	3.8348	2.5086	1.8472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.657	C1	C2	S4	117.549
C1	C2	H8	115.446	C2	C1	H5	110.457
C2	C1	H6	110.793	C2	C1	H7	109.873
C2	C3	S4	66.723	C2	C3	H9	117.404
C2	C3	H10	118.512	C2	S4	C3	47.195
C3	C2	S4	66.082	C3	C2	H8	116.096
S4	C2	H8	112.755	S4	C3	H9	114.805
S4	C3	H10	114.911	H5	C1	H6	108.402
H5	C1	H7	108.977	H6	C1	H7	108.282
H9	C3	H10	115.430

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

using model chemistry: BLYP/3-21G*

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	-0.518
2	C	-0.314
3	C	-0.445
4	S	0.052
5	H	0.197
6	H	0.197
7	H	0.187
8	H	0.215
9	H	0.214
10	H	0.216

	x	y	z	Total
	-1.720	1.333	0.248	2.191
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>	106.674
(<r²>)^1/2	10.328

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

using model chemistry: BLYP/3-21G*

States and conformations

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