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	hartrees
Energy at 0K	-476.681832
Energy at 298.15K	-476.686288
HF Energy	-476.452491
Nuclear repulsion energy	101.322683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3148	14.31
2	A₁	1509	1509	2.87
3	A₁	1149	1149	1.43
4	A₁	1054	1054	0.81
5	A₁	636	636	23.91
6	A₂	3230	3230	0.00
7	A₂	1205	1205	0.00
8	A₂	910	910	0.00
9	B₁	3244	3244	2.26
10	B₁	966	966	3.29
11	B₁	841	841	0.55
12	B₂	3146	3146	9.62
13	B₂	1485	1485	0.84
14	B₂	1086	1086	22.76
15	B₂	680	680	0.67

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.865
C2	0.000	0.739	-0.796
C3	0.000	-0.739	-0.796
H4	-0.912	1.249	-1.070
H5	0.912	1.249	-1.070
H6	0.912	-1.249	-1.070
H7	-0.912	-1.249	-1.070

	S1	C2	C3	H4	H5	H6	H7
S1		1.8180	1.8180	2.4768	2.4768	2.4768	2.4768
C2	1.8180		1.4777	1.0799	1.0799	2.2039	2.2039
C3	1.8180	1.4777		2.2039	2.2039	1.0799	1.0799
H4	2.4768	1.0799	2.2039		1.8234	3.0925	2.4977
H5	2.4768	1.0799	2.2039	1.8234		2.4977	3.0925
H6	2.4768	2.2039	1.0799	3.0925	2.4977		1.8234
H7	2.4768	2.2039	1.0799	2.4977	3.0925	1.8234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.020	S1	C2	H4	115.058
S1	C2	H5	115.058	S1	C3	C2	66.020
S1	C3	H6	115.058	S1	C3	H7	115.058
C2	S1	C3	47.960	C2	C3	H6	118.179
C2	C3	H7	118.179	C3	C2	H4	118.179
C3	C2	H5	118.179	H4	C2	H5	115.181
H6	C3	H7	115.181

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)