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	hartrees
Energy at 0K	-476.350024
Energy at 298.15K	-476.354516
HF Energy	-475.607663
Nuclear repulsion energy	101.616346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3171	12.31
2	A₁	1529	1529	2.94
3	A₁	1159	1159	1.81
4	A₁	1067	1067	0.65
5	A₁	659	659	23.37
6	A₂	3249	3249	0.00
7	A₂	1214	1214	0.00
8	A₂	924	924	0.00
9	B₁	3265	3265	3.86
10	B₁	985	985	3.33
11	B₁	850	850	0.29
12	B₂	3164	3164	10.10
13	B₂	1502	1502	0.43
14	B₂	1102	1102	27.12
15	B₂	707	707	1.16

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.860
C2	0.000	0.741	-0.790
C3	0.000	-0.741	-0.790
H4	-0.911	1.245	-1.070
H5	0.911	1.245	-1.070
H6	0.911	-1.245	-1.070
H7	-0.911	-1.245	-1.070

	S1	C2	C3	H4	H5	H6	H7
S1		1.8092	1.8092	2.4704	2.4704	2.4704	2.4704
C2	1.8092		1.4823	1.0778	1.0778	2.2027	2.2027
C3	1.8092	1.4823		2.2027	2.2027	1.0778	1.0778
H4	2.4704	1.0778	2.2027		1.8221	3.0852	2.4897
H5	2.4704	1.0778	2.2027	1.8221		2.4897	3.0852
H6	2.4704	2.2027	1.0778	3.0852	2.4897		1.8221
H7	2.4704	2.2027	1.0778	2.4897	3.0852	1.8221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.817	S1	C2	H4	115.323
S1	C2	H5	115.323	S1	C3	C2	65.817
S1	C3	H6	115.323	S1	C3	H7	115.323
C2	S1	C3	48.366	C2	C3	H6	117.860
C2	C3	H7	117.860	C3	C2	H4	117.860
C3	C2	H5	117.860	H4	C2	H5	115.407
H6	C3	H7	115.407

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCSD=FULL/Def2TZVPP

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: CCSD=FULL/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)