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	hartrees
Energy at 0K	-475.746953
Energy at 298.15K	-475.751281
HF Energy	-475.475520
Nuclear repulsion energy	96.657553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3042	4.96
2	A₁	1540	1484	2.82
3	A₁	1144	1102	3.57
4	A₁	1086	1047	2.53
5	A₁	553	533	19.49
6	A₂	3239	3121	0.00
7	A₂	1238	1193	0.00
8	A₂	890	857	0.00
9	B₁	3255	3136	7.30
10	B₁	917	883	4.72
11	B₁	869	837	0.77
12	B₂	3149	3034	6.47
13	B₂	1519	1464	2.97
14	B₂	1104	1064	44.38
15	B₂	558	538	0.70

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.933
C2	0.000	0.745	-0.869
C3	0.000	-0.745	-0.869
H4	-0.921	1.269	-1.125
H5	0.921	1.269	-1.125
H6	0.921	-1.269	-1.125
H7	-0.921	-1.269	-1.125

	S1	C2	C3	H4	H5	H6	H7
S1		1.9497	1.9497	2.5873	2.5873	2.5873	2.5873
C2	1.9497		1.4909	1.0898	1.0898	2.2297	2.2297
C3	1.9497	1.4909		2.2297	2.2297	1.0898	1.0898
H4	2.5873	1.0898	2.2297		1.8414	3.1356	2.5379
H5	2.5873	1.0898	2.2297	1.8414		2.5379	3.1356
H6	2.5873	2.2297	1.0898	3.1356	2.5379		1.8414
H7	2.5873	2.2297	1.0898	2.5379	3.1356	1.8414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.522	S1	C2	H4	113.655
S1	C2	H5	113.655	S1	C3	C2	67.522
S1	C3	H6	113.655	S1	C3	H7	113.655
C2	S1	C3	44.957	C2	C3	H6	118.711
C2	C3	H7	118.711	C3	C2	H4	118.711
C3	C2	H5	118.711	H4	C2	H5	115.314
H6	C3	H7	115.314

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: QCISD/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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All results from a given calculation for C2H4S (Thiirane)

using model chemistry: QCISD/6-31G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)