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	hartrees
Energy at 0K	-152.468568
Energy at 298.15K
HF Energy	-152.468568
Nuclear repulsion energy	61.695738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3401	3270	2.47
2	A₁	1837	1767	1.81
3	A₁	1087	1045	10.45
4	A₁	901	866	56.14
5	A₂	664	639	0.00
6	B₁	551	529	85.88
7	B₂	3325	3198	48.53
8	B₂	970	933	7.09
9	B₂	18i	17i	4.72

Atom	y (Å)	z (Å)
O1	0.000	0.888
C2	0.630	-0.460
C3	-0.630	-0.460
H4	1.647	-0.794
H5	-1.647	-0.794

	O1	C2	C3	H4	H5
O1		1.4884	1.4884	2.3543	2.3543
C2	1.4884		1.2603	1.0704	2.3017
C3	1.4884	1.2603		2.3017	1.0704
H4	2.3543	1.0704	2.3017		3.2944
H5	2.3543	2.3017	1.0704	3.2944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.952	O1	C2	H4	133.215
O1	C3	C2	64.952	O1	C3	H5	133.215
C2	O1	C3	50.097	C2	C3	H5	161.834
C3	C2	H4	161.834

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3PW91/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	O	-0.326
2	C	0.039
3	C	0.039
4	H	0.124
5	H	0.124

	x	y	z	Total
	0.000	0.000	-2.358	2.358
CHELPG
AIM
ESP

<r²>	30.419
(<r²>)^1/2	5.515

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)