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	hartrees
Energy at 0K	-476.771152
Energy at 298.15K	-476.775615
HF Energy	-476.771152
Nuclear repulsion energy	101.383965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3009	15.38
2	A₁	1489	1432	2.98
3	A₁	1152	1107	1.40
4	A₁	1042	1002	0.98
5	A₁	653	628	23.69
6	A₂	3209	3085	0.00
7	A₂	1191	1145	0.00
8	A₂	900	866	0.00
9	B₁	3223	3099	4.59
10	B₁	958	921	3.87
11	B₁	834	802	0.51
12	B₂	3128	3008	13.77
13	B₂	1465	1409	1.01
14	B₂	1073	1032	25.27
15	B₂	696	669	0.54

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.863
C2	0.000	0.739	-0.794
C3	0.000	-0.739	-0.794
H4	-0.913	1.251	-1.071
H5	0.913	1.251	-1.071
H6	0.913	-1.251	-1.071
H7	-0.913	-1.251	-1.071

	S1	C2	C3	H4	H5	H6	H7
S1		1.8145	1.8145	2.4776	2.4776	2.4776	2.4776
C2	1.8145		1.4776	1.0829	1.0829	2.2067	2.2067
C3	1.8145	1.4776		2.2067	2.2067	1.0829	1.0829
H4	2.4776	1.0829	2.2067		1.8266	3.0976	2.5017
H5	2.4776	1.0829	2.2067	1.8266		2.5017	3.0976
H6	2.4776	2.2067	1.0829	3.0976	2.5017		1.8266
H7	2.4776	2.2067	1.0829	2.5017	3.0976	1.8266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.972	S1	C2	H4	115.198
S1	C2	H5	115.198	S1	C3	C2	65.972
S1	C3	H6	115.198	S1	C3	H7	115.198
C2	S1	C3	48.055	C2	C3	H6	118.217
C2	C3	H7	118.217	C3	C2	H4	118.217
C3	C2	H5	118.217	H4	C2	H5	114.992
H6	C3	H7	114.992

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3PW91/cc-pVTZ

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	S	-0.148
2	C	-0.169
3	C	-0.169
4	H	0.122
5	H	0.122
6	H	0.122
7	H	0.122

	x	y	z	Total
	0.000	0.000	-1.945	1.945
CHELPG
AIM
ESP

<r²>	56.134
(<r²>)^1/2	7.492

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)