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	hartrees
Energy at 0K	-515.880320
Energy at 298.15K	-515.874633
HF Energy	-516.117741
Nuclear repulsion energy	159.400708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3098	3.82
2	A	3145	3035	16.10
3	A	3122	3012	16.20
4	A	3119	3010	4.83
5	A	3096	2987	12.99
6	A	3027	2921	26.27
7	A	1495	1443	4.87
8	A	1489	1436	4.51
9	A	1477	1425	4.30
10	A	1414	1364	2.63
11	A	1379	1331	9.20
12	A	1194	1152	2.96
13	A	1188	1147	1.43
14	A	1095	1057	19.83
15	A	1064	1027	7.21
16	A	1017	981	2.21
17	A	935	902	4.03
18	A	916	884	2.28
19	A	883	852	1.95
20	A	642	619	7.23
21	A	605	584	20.72
22	A	383	370	0.19
23	A	299	288	1.98
24	A	232	223	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.783	-0.304	-0.178
C2	-0.519	0.167	0.501
C3	0.373	1.153	-0.152
S4	1.094	-0.528	-0.054
H5	-1.643	-0.371	-1.260
H6	-2.085	-1.289	0.188
H7	-2.602	0.397	0.025
H8	-0.582	0.236	1.585
H9	0.116	1.481	-1.155
H10	0.864	1.904	0.459

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5100	2.6016	2.8883	1.0934	1.0937	1.0974	2.2000	2.7834	3.5048
C2	1.5100		1.4817	1.8421	2.1576	2.1609	2.1497	1.0874	2.2084	2.2208
C3	2.6016	1.4817		1.8325	2.7590	3.4814	3.0746	2.1841	1.0862	1.0855
S4	2.8883	1.8421	1.8325		2.9949	3.2779	3.8115	2.4656	2.4918	2.4961
H5	1.0934	2.1576	2.7590	2.9949		1.7710	1.7785	3.0963	2.5564	3.7965
H6	1.0937	2.1609	3.4814	3.2779	1.7710		1.7713	2.5562	3.7848	4.3547
H7	1.0974	2.1497	3.0746	3.8115	1.7785	1.7713		2.5575	3.1557	3.8045
H8	2.2000	1.0874	2.1841	2.4656	3.0963	2.5562	2.5575		3.0900	2.4781
H9	2.7834	2.2084	1.0862	2.4918	2.5564	3.7848	3.1557	3.0900		1.8287
H10	3.5048	2.2208	1.0855	2.4961	3.7965	4.3547	3.8045	2.4781	1.8287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.773	C1	C2	S4	118.875
C1	C2	H8	114.531	C2	C1	H5	110.825
C2	C1	H6	111.073	C2	C1	H7	110.041
C2	C3	S4	66.386	C2	C3	H9	117.842
C2	C3	H10	118.883	C2	S4	C3	47.763
C3	C2	S4	65.851	C3	C2	H8	115.634
S4	C2	H8	112.362	S4	C3	H9	115.109
S4	C3	H10	115.332	H5	C1	H6	108.196
H5	C1	H7	108.618	H6	C1	H7	107.999
H9	C3	H10	114.594

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

using model chemistry: G4

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	-0.395
2	C	0.049
3	C	-0.222
4	S	-0.222
5	H	0.136
6	H	0.133
7	H	0.122
8	H	0.120
9	H	0.139
10	H	0.141

	x	y	z	Total
	-1.722	1.391	0.285	2.232
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>	104.238
(<r²>)^1/2	10.210

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

using model chemistry: G4

States and conformations

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