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	hartrees
Energy at 0K	-476.712893
Energy at 298.15K	-476.717357
HF Energy	-476.712893
Nuclear repulsion energy	101.033609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3018	12.43
2	A₁	1509	1446	5.04
3	A₁	1165	1116	2.69
4	A₁	1054	1010	0.65
5	A₁	661	634	25.13
6	A₂	3233	3099	0.00
7	A₂	1194	1144	0.00
8	A₂	909	871	0.00
9	B₁	3247	3112	5.55
10	B₁	970	929	5.53
11	B₁	841	806	0.82
12	B₂	3147	3016	12.85
13	B₂	1479	1418	0.55
14	B₂	1081	1036	35.91
15	B₂	697	668	0.42

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.867
C2	0.000	0.741	-0.797
C3	0.000	-0.741	-0.797
H4	-0.915	1.255	-1.077
H5	0.915	1.255	-1.077
H6	0.915	-1.255	-1.077
H7	-0.915	-1.255	-1.077

	S1	C2	C3	H4	H5	H6	H7
S1		1.8209	1.8209	2.4883	2.4883	2.4883	2.4883
C2	1.8209		1.4812	1.0868	1.0868	2.2132	2.2132
C3	1.8209	1.4812		2.2132	2.2132	1.0868	1.0868
H4	2.4883	1.0868	2.2132		1.8308	3.1065	2.5096
H5	2.4883	1.0868	2.2132	1.8308		2.5096	3.1065
H6	2.4883	2.2132	1.0868	3.1065	2.5096		1.8308
H7	2.4883	2.2132	1.0868	2.5096	3.1065	1.8308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.001	S1	C2	H4	115.354
S1	C2	H5	115.354	S1	C3	C2	66.001
S1	C3	H6	115.354	S1	C3	H7	115.354
C2	S1	C3	47.997	C2	C3	H6	118.240
C2	C3	H7	118.240	C3	C2	H4	118.240
C3	C2	H5	118.240	H4	C2	H5	114.774
H6	C3	H7	114.774

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	0.002
2	C	-0.355
3	C	-0.355
4	H	0.177
5	H	0.177
6	H	0.177
7	H	0.177

	x	y	z	Total
	0.000	0.000	-2.123	2.123
CHELPG
AIM
ESP

<r²>	56.297
(<r²>)^1/2	7.503

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)