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	hartrees
Energy at 0K	-475.593725
Energy at 298.15K	-475.598303
HF Energy	-475.593725
Nuclear repulsion energy	101.371866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	2988	15.53
2	A₁	1629	1480	3.85
3	A₁	1219	1108	5.21
4	A₁	1142	1038	0.03
5	A₁	663	602	50.89
6	A₂	3369	3061	0.00
7	A₂	1304	1185	0.00
8	A₂	975	886	0.00
9	B₁	3384	3075	7.64
10	B₁	1042	947	3.46
11	B₁	900	818	0.37
12	B₂	3283	2983	14.27
13	B₂	1594	1448	0.58
14	B₂	1196	1087	45.03
15	B₂	727	660	0.64

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.867
C2	0.000	0.735	-0.800
C3	0.000	-0.735	-0.800
H4	-0.906	1.244	-1.070
H5	0.906	1.244	-1.070
H6	0.906	-1.244	-1.070
H7	-0.906	-1.244	-1.070

	S1	C2	C3	H4	H5	H6	H7
S1		1.8223	1.8223	2.4743	2.4743	2.4743	2.4743
C2	1.8223		1.4706	1.0735	1.0735	2.1934	2.1934
C3	1.8223	1.4706		2.1934	2.1934	1.0735	1.0735
H4	2.4743	1.0735	2.1934		1.8118	3.0778	2.4880
H5	2.4743	1.0735	2.1934	1.8118		2.4880	3.0778
H6	2.4743	2.1934	1.0735	3.0778	2.4880		1.8118
H7	2.4743	2.1934	1.0735	2.4880	3.0778	1.8118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.203	S1	C2	H4	114.929
S1	C2	H5	114.929	S1	C3	C2	66.203
S1	C3	H6	114.929	S1	C3	H7	114.929
C2	S1	C3	47.595	C2	C3	H6	118.286
C2	C3	H7	118.286	C3	C2	H4	118.286
C3	C2	H5	118.286	H4	C2	H5	115.099
H6	C3	H7	115.099

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HF/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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Number	Element	Mulliken
1	S	-0.149
2	C	-0.184
3	C	-0.184
4	H	0.129
5	H	0.129
6	H	0.129
7	H	0.129

	x	y	z	Total
	0.000	0.000	-2.370	2.370
CHELPG
AIM
ESP

<r²>	56.384
(<r²>)^1/2	7.509

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)