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	hartrees
Energy at 0K	-516.102581
Energy at 298.15K	-516.109233
Nuclear repulsion energy	159.821248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3102	3.46
2	A	3175	3042	17.47
3	A	3158	3027	4.58
4	A	3141	3010	11.46
5	A	3138	3007	10.63
6	A	3056	2929	25.68
7	A	1476	1414	3.82
8	A	1470	1408	7.45
9	A	1453	1393	7.26
10	A	1409	1351	4.08
11	A	1369	1312	5.39
12	A	1205	1155	2.75
13	A	1183	1134	1.44
14	A	1088	1042	18.35
15	A	1053	1009	7.28
16	A	1013	970	3.70
17	A	936	897	5.57
18	A	917	879	2.50
19	A	892	855	2.12
20	A	673	645	10.38
21	A	639	612	15.24
22	A	386	370	0.26
23	A	304	291	2.07
24	A	237	227	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.774	-0.299	-0.178
C2	-0.516	0.167	0.502
C3	0.378	1.148	-0.153
S4	1.085	-0.529	-0.054
H5	-1.626	-0.376	-1.264
H6	-2.083	-1.285	0.195
H7	-2.596	0.409	0.016
H8	-0.579	0.241	1.593
H9	0.116	1.480	-1.162
H10	0.876	1.900	0.462

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5038	2.5928	2.8712	1.0986	1.0987	1.1022	2.2030	2.7757	3.5025
C2	1.5038		1.4800	1.8334	2.1552	2.1588	2.1490	1.0944	2.2118	2.2232
C3	2.5928	1.4800		1.8230	2.7508	3.4781	3.0685	2.1879	1.0934	1.0926
S4	2.8712	1.8334	1.8230		2.9728	3.2672	3.7995	2.4648	2.4902	2.4925
H5	1.0986	2.1552	2.7508	2.9728		1.7787	1.7874	3.1039	2.5468	3.7970
H6	1.0987	2.1588	3.4781	3.2672	1.7787		1.7790	2.5585	3.7845	4.3562
H7	1.1022	2.1490	3.0685	3.7995	1.7874	1.7790		2.5651	3.1449	3.8047
H8	2.2030	1.0944	2.1879	2.4648	3.1039	2.5585	2.5651		3.0993	2.4796
H9	2.7757	2.2118	1.0934	2.4902	2.5468	3.7845	3.1449	3.0993		1.8419
H10	3.5025	2.2232	1.0926	2.4925	3.7970	4.3562	3.8047	2.4796	1.8419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.671	C1	C2	S4	118.381
C1	C2	H8	115.057	C2	C1	H5	110.862
C2	C1	H6	111.145	C2	C1	H7	110.152
C2	C3	S4	66.491	C2	C3	H9	117.734
C2	C3	H10	118.811	C2	S4	C3	47.755
C3	C2	S4	65.754	C3	C2	H8	115.572
S4	C2	H8	112.202	S4	C3	H9	114.965
S4	C3	H10	115.194	H5	C1	H6	108.095
H5	C1	H7	108.622	H6	C1	H7	107.866
H9	C3	H10	114.835

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.006
2	C	-0.212
3	C	-0.053
4	S	-0.109
5	H	0.050
6	H	0.059
7	H	0.053
8	H	0.061
9	H	0.075
10	H	0.081

	x	y	z	Total
	-1.619	1.296	0.263	2.090
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>	103.601
(<r²>)^1/2	10.178

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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