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	hartrees
Energy at 0K	-474.374294
Energy at 298.15K	-474.378654
HF Energy	-474.374294
Nuclear repulsion energy	97.995004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	3059	2.71
2	A₁	1518	1453	2.59
3	A₁	1128	1079	0.40
4	A₁	1068	1022	6.41
5	A₁	588	563	22.90
6	A₂	3288	3146	0.00
7	A₂	1217	1164	0.00
8	A₂	842	806	0.00
9	B₁	3308	3164	0.88
10	B₁	920	880	2.19
11	B₁	855	818	4.36
12	B₂	3195	3057	3.12
13	B₂	1495	1431	7.81
14	B₂	1094	1047	44.44
15	B₂	603	577	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.915
C2	0.000	0.740	-0.853
C3	0.000	-0.740	-0.853
H4	-0.919	1.253	-1.102
H5	0.919	1.253	-1.102
H6	0.919	-1.253	-1.102
H7	-0.919	-1.253	-1.102

	S1	C2	C3	H4	H5	H6	H7
S1		1.9169	1.9169	2.5465	2.5465	2.5465	2.5465
C2	1.9169		1.4808	1.0818	1.0818	2.2093	2.2093
C3	1.9169	1.4808		2.2093	2.2093	1.0818	1.0818
H4	2.5465	1.0818	2.2093		1.8389	3.1083	2.5060
H5	2.5465	1.0818	2.2093	1.8389		2.5060	3.1083
H6	2.5465	2.2093	1.0818	3.1083	2.5060		1.8389
H7	2.5465	2.2093	1.0818	2.5060	3.1083	1.8389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.278	S1	C2	H4	113.295
S1	C2	H5	113.295	S1	C3	C2	67.278
S1	C3	H6	113.295	S1	C3	H7	113.295
C2	S1	C3	45.444	C2	C3	H6	118.284
C2	C3	H7	118.284	C3	C2	H4	118.284
C3	C2	H5	118.284	H4	C2	H5	116.414
H6	C3	H7	116.414

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B1B95/3-21G

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	0.150
2	C	-0.614
3	C	-0.614
4	H	0.270
5	H	0.270
6	H	0.270
7	H	0.270

	x	y	z	Total
	0.000	0.000	-2.366	2.366
CHELPG
AIM
ESP

<r²>	59.330
(<r²>)^1/2	7.703

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)