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	hartrees
Energy at 0K	-476.681832
Energy at 298.15K
HF Energy	-476.452492
Nuclear repulsion energy	101.323947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3147	14.32
2	A₁	1509	1509	2.87
3	A₁	1149	1149	1.43
4	A₁	1054	1054	0.81
5	A₁	636	636	23.92
6	A₂	3230	3230	0.00
7	A₂	1205	1205	0.00
8	A₂	911	911	0.00
9	B₁	3244	3244	2.25
10	B₁	967	967	3.29
11	B₁	841	841	0.55
12	B₂	3145	3145	9.61
13	B₂	1485	1485	0.84
14	B₂	1086	1086	22.78
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		1.8179	1.8179	2.4767	2.4767	2.4767	2.4767
C2	1.8179		1.4777	1.0799	1.0799	2.2039	2.2039
C3	1.8179	1.4777		2.2039	2.2039	1.0799	1.0799
H4	2.4767	1.0799	2.2039		1.8234	3.0924	2.4977
H5	2.4767	1.0799	2.2039	1.8234		2.4977	3.0924
H6	2.4767	2.2039	1.0799	3.0924	2.4977		1.8234
H7	2.4767	2.2039	1.0799	2.4977	3.0924	1.8234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.019	S1	C2	H4	115.059
S1	C2	H5	115.059	S1	C3	C2	66.019
S1	C3	H6	115.059	S1	C3	H7	115.059
C2	S1	C3	47.962	C2	C3	H6	118.178
C2	C3	H7	118.178	C3	C2	H4	118.178
C3	C2	H5	118.178	H4	C2	H5	115.182
H6	C3	H7	115.182

All results from a given calculation for C₂H₄S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)