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	hartrees
Energy at 0K	-476.051011
Energy at 298.15K	-476.055517
HF Energy	-475.593462
Nuclear repulsion energy	100.827580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	2998	10.30
2	A₁	1544	1444	4.03
3	A₁	1172	1096	4.97
4	A₁	1100	1028	0.38
5	A₁	659	616	23.53
6	A₂	3291	3078	0.00
7	A₂	1226	1147	0.00
8	A₂	933	872	0.00
9	B₁	3305	3091	7.16
10	B₁	992	928	4.04
11	B₁	864	808	0.06
12	B₂	3202	2994	10.39
13	B₂	1513	1415	0.13
14	B₂	1136	1063	46.78
15	B₂	686	642	1.77

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.872
C2	0.000	0.741	-0.803
C3	0.000	-0.741	-0.803
H4	-0.913	1.246	-1.081
H5	0.913	1.246	-1.081
H6	0.913	-1.246	-1.081
H7	-0.913	-1.246	-1.081

	S1	C2	C3	H4	H5	H6	H7
S1		1.8311	1.8311	2.4896	2.4896	2.4896	2.4896
C2	1.8311		1.4811	1.0797	1.0797	2.2037	2.2037
C3	1.8311	1.4811		2.2037	2.2037	1.0797	1.0797
H4	2.4896	1.0797	2.2037		1.8253	3.0889	2.4919
H5	2.4896	1.0797	2.2037	1.8253		2.4919	3.0889
H6	2.4896	2.2037	1.0797	3.0889	2.4919		1.8253
H7	2.4896	2.2037	1.0797	2.4919	3.0889	1.8253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.145	S1	C2	H4	115.141
S1	C2	H5	115.141	S1	C3	C2	66.145
S1	C3	H6	115.141	S1	C3	H7	115.141
C2	S1	C3	47.711	C2	C3	H6	117.912
C2	C3	H7	117.912	C3	C2	H4	117.912
C3	C2	H5	117.912	H4	C2	H5	115.410
H6	C3	H7	115.410

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: MP3/TZVP

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: MP3/TZVP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)