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	hartrees
Energy at 0K	-476.790516
Energy at 298.15K	-476.794978
HF Energy	-476.790516
Nuclear repulsion energy	100.982208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3017	11.15
2	A₁	1479	1417	2.73
3	A₁	1167	1119	2.33
4	A₁	1039	996	0.49
5	A₁	669	641	24.92
6	A₂	3239	3104	0.00
7	A₂	1183	1134	0.00
8	A₂	889	852	0.00
9	B₁	3252	3117	3.93
10	B₁	952	913	4.85
11	B₁	832	797	0.65
12	B₂	3146	3015	11.51
13	B₂	1444	1384	0.92
14	B₂	1059	1015	26.48
15	B₂	701	671	0.32

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.866
C2	0.000	0.740	-0.797
C3	0.000	-0.740	-0.797
H4	-0.921	1.258	-1.075
H5	0.921	1.258	-1.075
H6	0.921	-1.258	-1.075
H7	-0.921	-1.258	-1.075

	S1	C2	C3	H4	H5	H6	H7
S1		1.8204	1.8204	2.4898	2.4898	2.4898	2.4898
C2	1.8204		1.4796	1.0923	1.0923	2.2169	2.2169
C3	1.8204	1.4796		2.2169	2.2169	1.0923	1.0923
H4	2.4898	1.0923	2.2169		1.8413	3.1171	2.5151
H5	2.4898	1.0923	2.2169	1.8413		2.5151	3.1171
H6	2.4898	2.2169	1.0923	3.1171	2.5151		1.8413
H7	2.4898	2.2169	1.0923	2.5151	3.1171	1.8413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.020	S1	C2	H4	115.184
S1	C2	H5	115.184	S1	C3	C2	66.020
S1	C3	H6	115.184	S1	C3	H7	115.184
C2	S1	C3	47.960	C2	C3	H6	118.294
C2	C3	H7	118.294	C3	C2	H4	118.294
C3	C2	H5	118.294	H4	C2	H5	114.880
H6	C3	H7	114.880

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	S	-0.115
2	C	-0.112
3	C	-0.112
4	H	0.085
5	H	0.085
6	H	0.085
7	H	0.085

	x	y	z	Total
	0.000	0.000	-1.926	1.926
CHELPG
AIM
ESP

<r²>	56.354
(<r²>)^1/2	7.507

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)