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	hartrees
Energy at 0K	-476.545440
Energy at 298.15K
HF Energy	-476.402434
Nuclear repulsion energy	100.844759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3176	12.33
2	A₁	1531	1531	5.51
3	A₁	1162	1162	4.13
4	A₁	1074	1074	0.84
5	A₁	643	643	26.69
6	A₂	3262	3262	0.00
7	A₂	1212	1212	0.00
8	A₂	923	923	0.00
9	B₁	3274	3274	4.56
10	B₁	977	977	4.46
11	B₁	850	850	0.67
12	B₂	3174	3174	10.67
13	B₂	1503	1503	0.32
14	B₂	1103	1103	41.63
15	B₂	678	678	1.42

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.870
C2	0.000	0.741	-0.801
C3	0.000	-0.741	-0.801
H4	-0.913	1.253	-1.080
H5	0.913	1.253	-1.080
H6	0.913	-1.253	-1.080
H7	-0.913	-1.253	-1.080

	S1	C2	C3	H4	H5	H6	H7
S1		1.8279	1.8279	2.4912	2.4912	2.4912	2.4912
C2	1.8279		1.4822	1.0833	1.0833	2.2106	2.2106
C3	1.8279	1.4822		2.2106	2.2106	1.0833	1.0833
H4	2.4912	1.0833	2.2106		1.8266	3.1002	2.5050
H5	2.4912	1.0833	2.2106	1.8266		2.5050	3.1002
H6	2.4912	2.2106	1.0833	3.1002	2.5050		1.8266
H7	2.4912	2.2106	1.0833	2.5050	3.1002	1.8266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.080	S1	C2	H4	115.282
S1	C2	H5	115.282	S1	C3	C2	66.080
S1	C3	H6	115.282	S1	C3	H7	115.282
C2	S1	C3	47.840	C2	C3	H6	118.168
C2	C3	H7	118.168	C3	C2	H4	118.168
C3	C2	H5	118.168	H4	C2	H5	114.923
H6	C3	H7	114.923

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)