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	hartrees
Energy at 0K	-476.658108
Energy at 298.15K	-476.662503
HF Energy	-476.658108
Nuclear repulsion energy	98.117914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3054	5.07
2	A₁	1530	1465	2.26
3	A₁	1169	1119	2.35
4	A₁	1083	1037	4.38
5	A₁	597	572	23.27
6	A₂	3278	3140	0.00
7	A₂	1226	1174	0.00
8	A₂	900	862	0.00
9	B₁	3296	3157	4.81
10	B₁	935	896	5.68
11	B₁	865	828	1.62
12	B₂	3184	3050	6.31
13	B₂	1508	1445	5.69
14	B₂	1112	1065	44.53
15	B₂	610	584	0.54

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.913
C2	0.000	0.739	-0.849
C3	0.000	-0.739	-0.849
H4	-0.915	1.261	-1.104
H5	0.915	1.261	-1.104
H6	0.915	-1.261	-1.104
H7	-0.915	-1.261	-1.104

	S1	C2	C3	H4	H5	H6	H7
S1		1.9112	1.9112	2.5495	2.5495	2.5495	2.5495
C2	1.9112		1.4780	1.0844	1.0844	2.2146	2.2146
C3	1.9112	1.4780		2.2146	2.2146	1.0844	1.0844
H4	2.5495	1.0844	2.2146		1.8308	3.1171	2.5228
H5	2.5495	1.0844	2.2146	1.8308		2.5228	3.1171
H6	2.5495	2.2146	1.0844	3.1171	2.5228		1.8308
H7	2.5495	2.2146	1.0844	2.5228	3.1171	1.8308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.253	S1	C2	H4	113.776
S1	C2	H5	113.776	S1	C3	C2	67.253
S1	C3	H6	113.776	S1	C3	H7	113.776
C2	S1	C3	45.494	C2	C3	H6	118.800
C2	C3	H7	118.800	C3	C2	H4	118.800
C3	C2	H5	118.800	H4	C2	H5	115.164
H6	C3	H7	115.164

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3PW91/6-31G

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	0.098
2	C	-0.488
3	C	-0.488
4	H	0.219
5	H	0.219
6	H	0.219
7	H	0.219

	x	y	z	Total
	0.000	0.000	-2.500	2.500
CHELPG
AIM
ESP

<r²>	59.144
(<r²>)^1/2	7.690

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)