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	hartrees
Energy at 0K	-476.015746
Energy at 298.15K	-476.020229
HF Energy	-475.570173
Nuclear repulsion energy	100.415634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3029	10.29
2	A₁	1510	1444	2.72
3	A₁	1165	1115	3.19
4	A₁	1060	1014	0.40
5	A₁	672	643	20.22
6	A₂	3252	3111	0.00
7	A₂	1201	1149	0.00
8	A₂	906	867	0.00
9	B₁	3265	3124	7.26
10	B₁	970	928	3.57
11	B₁	840	804	0.13
12	B₂	3161	3024	12.11
13	B₂	1474	1410	0.19
14	B₂	1085	1038	25.47
15	B₂	699	669	0.95

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.871
C2	0.000	0.747	-0.800
C3	0.000	-0.747	-0.800
H4	-0.924	1.262	-1.085
H5	0.924	1.262	-1.085
H6	0.924	-1.262	-1.085
H7	-0.924	-1.262	-1.085

	S1	C2	C3	H4	H5	H6	H7
S1		1.8299	1.8299	2.5047	2.5047	2.5047	2.5047
C2	1.8299		1.4935	1.0960	1.0960	2.2293	2.2293
C3	1.8299	1.4935		2.2293	2.2293	1.0960	1.0960
H4	2.5047	1.0960	2.2293		1.8487	3.1280	2.5233
H5	2.5047	1.0960	2.2293	1.8487		2.5233	3.1280
H6	2.5047	2.2293	1.0960	3.1280	2.5233		1.8487
H7	2.5047	2.2293	1.0960	2.5233	3.1280	1.8487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.915	S1	C2	H4	115.453
S1	C2	H5	115.453	S1	C3	C2	65.915
S1	C3	H6	115.453	S1	C3	H7	115.453
C2	S1	C3	48.169	C2	C3	H6	118.020
C2	C3	H7	118.020	C3	C2	H4	118.020
C3	C2	H5	118.020	H4	C2	H5	115.000
H6	C3	H7	115.000

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)