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	hartrees
Energy at 0K	-476.707474
Energy at 298.15K	-476.711939
HF Energy	-476.707474
Nuclear repulsion energy	100.993714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3019	13.22
2	A₁	1523	1457	5.48
3	A₁	1170	1119	2.83
4	A₁	1060	1014	0.64
5	A₁	662	634	25.42
6	A₂	3235	3095	0.00
7	A₂	1202	1149	0.00
8	A₂	917	877	0.00
9	B₁	3249	3108	6.38
10	B₁	978	935	5.98
11	B₁	846	809	0.78
12	B₂	3154	3017	13.80
13	B₂	1494	1429	0.42
14	B₂	1088	1041	37.80
15	B₂	697	667	0.40

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.867
C2	0.000	0.741	-0.797
C3	0.000	-0.741	-0.797
H4	-0.915	1.256	-1.079
H5	0.915	1.256	-1.079
H6	0.915	-1.256	-1.079
H7	-0.915	-1.256	-1.079

	S1	C2	C3	H4	H5	H6	H7
S1		1.8214	1.8214	2.4902	2.4902	2.4902	2.4902
C2	1.8214		1.4815	1.0876	1.0876	2.2145	2.2145
C3	1.8214	1.4815		2.2145	2.2145	1.0876	1.0876
H4	2.4902	1.0876	2.2145		1.8309	3.1082	2.5117
H5	2.4902	1.0876	2.2145	1.8309		2.5117	3.1082
H6	2.4902	2.2145	1.0876	3.1082	2.5117		1.8309
H7	2.4902	2.2145	1.0876	2.5117	3.1082	1.8309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.003	S1	C2	H4	115.424
S1	C2	H5	115.424	S1	C3	C2	66.003
S1	C3	H6	115.424	S1	C3	H7	115.424
C2	S1	C3	47.994	C2	C3	H6	118.271
C2	C3	H7	118.271	C3	C2	H4	118.271
C3	C2	H5	118.271	H4	C2	H5	114.650
H6	C3	H7	114.650

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3PW91/6-31G*

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	0.004
2	C	-0.433
3	C	-0.433
4	H	0.216
5	H	0.216
6	H	0.216
7	H	0.216

	x	y	z	Total
	0.000	0.000	-2.130	2.130
CHELPG
AIM
ESP	0.021	0.000	-2.180	2.180

<r²>	56.336
(<r²>)^1/2	7.506

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)