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	hartrees
Energy at 0K	-152.442694
Energy at 298.15K
HF Energy	-152.442694
Nuclear repulsion energy	61.539581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3400	3274	0.93
2	A₁	1838	1769	0.98
3	A₁	1084	1043	9.30
4	A₁	887	854	56.87
5	A₂	576	555	0.00
6	B₁	518	499	95.56
7	B₂	3324	3200	34.12
8	B₂	933	899	5.67
9	B₂	198i	190i	5.53

Atom	y (Å)	z (Å)
O1	0.000	0.890
C2	0.632	-0.462
C3	-0.632	-0.462
H4	1.653	-0.790
H5	-1.653	-0.790

	O1	C2	C3	H4	H5
O1		1.4926	1.4926	2.3572	2.3572
C2	1.4926		1.2630	1.0729	2.3080
C3	1.4926	1.2630		2.3080	1.0729
H4	2.3572	1.0729	2.3080		3.3061
H5	2.3572	2.3080	1.0729	3.3061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.970	O1	C2	H4	132.826
O1	C3	C2	64.970	O1	C3	H5	132.826
C2	O1	C3	50.059	C2	C3	H5	162.204
C3	C2	H4	162.204

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3PW91/6-311G*

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	-0.361
2	C	-0.061
3	C	-0.061
4	H	0.242
5	H	0.242

	x	y	z	Total
	0.000	0.000	-2.506	2.506
CHELPG
AIM
ESP

<r²>	30.472
(<r²>)^1/2	5.520

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)