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	hartrees
Energy at 0K	-471.120288
Energy at 298.15K
HF Energy	-471.071373
Nuclear repulsion energy	100.631538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3397	3397	0.07
2	A₁	1665	1665	3.00
3	A₁	1259	1259	0.84
4	A₁	1148	1148	0.00
5	A₁	814	814	4.83
6	A₂	3535	3535	0.00
7	A₂	1287	1287	0.00
8	A₂	985	985	0.00
9	B₁	3541	3541	2.49
10	B₁	1063	1063	0.01
11	B₁	906	906	0.03
12	B₂	3391	3391	0.49
13	B₂	1646	1646	0.36
14	B₂	1209	1209	15.20
15	B₂	853	853	0.60

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.861
C2	0.000	0.763	-0.779
C3	0.000	-0.763	-0.779
H4	-0.916	1.271	-1.109
H5	0.916	1.271	-1.109
H6	0.916	-1.271	-1.109
H7	-0.916	-1.271	-1.109

	S1	C2	C3	H4	H5	H6	H7
S1		1.8090	1.8090	2.5173	2.5173	2.5173	2.5173
C2	1.8090		1.5256	1.0984	1.0984	2.2549	2.2549
C3	1.8090	1.5256		2.2549	2.2549	1.0984	1.0984
H4	2.5173	1.0984	2.2549		1.8323	3.1335	2.5420
H5	2.5173	1.0984	2.2549	1.8323		2.5420	3.1335
H6	2.5173	2.2549	1.0984	3.1335	2.5420		1.8323
H7	2.5173	2.2549	1.0984	2.5420	3.1335	1.8323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.060	S1	C2	H4	117.871
S1	C2	H5	117.871	S1	C3	C2	65.060
S1	C3	H6	117.871	S1	C3	H7	117.871
C2	S1	C3	49.881	C2	C3	H6	117.558
C2	C3	H7	117.558	C3	C2	H4	117.558
C3	C2	H5	117.558	H4	C2	H5	113.043
H6	C3	H7	113.043

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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: B2PLYP=FULLultrafine/STO-3G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)