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	hartrees
Energy at 0K	-476.083661
Energy at 298.15K	-476.088149
HF Energy	-475.564490
Nuclear repulsion energy	101.120258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3190	3016	8.82
2	A₁	1523	1440	4.53
3	A₁	1163	1100	1.99
4	A₁	1071	1013	0.17
5	A₁	662	626	24.24
6	A₂	3273	3095	0.00
7	A₂	1216	1149	0.00
8	A₂	918	868	0.00
9	B₁	3287	3108	1.78
10	B₁	979	926	3.51
11	B₁	845	799	0.42
12	B₂	3186	3012	7.70
13	B₂	1496	1414	0.18
14	B₂	1103	1043	26.46
15	B₂	705	667	0.36

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.864
C2	0.000	0.742	-0.795
C3	0.000	-0.742	-0.795
H4	-0.914	1.254	-1.072
H5	0.914	1.254	-1.072
H6	0.914	-1.254	-1.072
H7	-0.914	-1.254	-1.072

	S1	C2	C3	H4	H5	H6	H7
S1		1.8173	1.8173	2.4813	2.4813	2.4813	2.4813
C2	1.8173		1.4848	1.0834	1.0834	2.2132	2.2132
C3	1.8173	1.4848		2.2132	2.2132	1.0834	1.0834
H4	2.4813	1.0834	2.2132		1.8275	3.1035	2.5084
H5	2.4813	1.0834	2.2132	1.8275		2.5084	3.1035
H6	2.4813	2.2132	1.0834	3.1035	2.5084		1.8275
H7	2.4813	2.2132	1.0834	2.5084	3.1035	1.8275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.888	S1	C2	H4	115.256
S1	C2	H5	115.256	S1	C3	C2	65.888
S1	C3	H6	115.256	S1	C3	H7	115.256
C2	S1	C3	48.224	C2	C3	H6	118.189
C2	C3	H7	118.189	C3	C2	H4	118.189
C3	C2	H5	118.189	H4	C2	H5	115.000
H6	C3	H7	115.000

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)