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	hartrees
Energy at 0K	-476.631862
Energy at 298.15K	-476.636309
HF Energy	-476.459068
Nuclear repulsion energy	100.975299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3026	14.29
2	A₁	1507	1448	2.64
3	A₁	1146	1101	1.65
4	A₁	1051	1010	0.74
5	A₁	630	605	24.38
6	A₂	3230	3104	0.00
7	A₂	1205	1158	0.00
8	A₂	906	871	0.00
9	B₁	3244	3118	2.32
10	B₁	960	923	3.09
11	B₁	840	807	0.53
12	B₂	3147	3024	9.60
13	B₂	1484	1426	0.76
14	B₂	1081	1038	21.99
15	B₂	670	644	0.56

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.867
C2	0.000	0.739	-0.798
C3	0.000	-0.739	-0.798
H4	-0.911	1.250	-1.073
H5	0.911	1.250	-1.073
H6	0.911	-1.250	-1.073
H7	-0.911	-1.250	-1.073

	S1	C2	C3	H4	H5	H6	H7
S1		1.8212	1.8212	2.4811	2.4811	2.4811	2.4811
C2	1.8212		1.4785	1.0803	1.0803	2.2053	2.2053
C3	1.8212	1.4785		2.2053	2.2053	1.0803	1.0803
H4	2.4811	1.0803	2.2053		1.8226	3.0939	2.5000
H5	2.4811	1.0803	2.2053	1.8226		2.5000	3.0939
H6	2.4811	2.2053	1.0803	3.0939	2.5000		1.8226
H7	2.4811	2.2053	1.0803	2.5000	3.0939	1.8226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.052	S1	C2	H4	115.138
S1	C2	H5	115.138	S1	C3	C2	66.052
S1	C3	H6	115.138	S1	C3	H7	115.138
C2	S1	C3	47.897	C2	C3	H6	118.214
C2	C3	H7	118.214	C3	C2	H4	118.214
C3	C2	H5	118.214	H4	C2	H5	115.030
H6	C3	H7	115.030

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP/aug-cc-pVTZ

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	-0.045
2	C	-0.542
3	C	-0.542
4	H	0.282
5	H	0.282
6	H	0.282
7	H	0.282

	x	y	z	Total
	0.000	0.000	-1.963	1.963
CHELPG
AIM
ESP

<r²>	56.771
(<r²>)^1/2	7.535

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)