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	hartrees
Energy at 0K	-28.305673
Energy at 298.15K
HF Energy	-28.305673
Nuclear repulsion energy	31.790118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3384	3268	1.89	82.10	0.28	0.44
2	A₁	1830	1767	2.43	68.50	0.21	0.35
3	A₁	1060	1024	5.15	10.21	0.47	0.64
4	A₁	876	846	64.13	7.61	0.64	0.78
5	A₂	592	572	0.00	23.10	0.75	0.86
6	B₁	548	529	141.15	0.10	0.75	0.86
7	B₂	3300	3187	50.82	14.06	0.75	0.86
8	B₂	929	897	6.19	0.95	0.75	0.86
9	B₂	182i	176i	7.57	19.82	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.902
C2	0.649	-0.469
C3	-0.649	-0.469
H4	1.684	-0.791
H5	-1.684	-0.791

	O1	C2	C3	H4	H5
O1		1.5169	1.5169	2.3871	2.3871
C2	1.5169		1.2982	1.0832	2.3547
C3	1.5169	1.2982		2.3547	1.0832
H4	2.3871	1.0832	2.3547		3.3671
H5	2.3871	2.3547	1.0832	3.3671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.666	O1	C2	H4	132.586
O1	C3	C2	64.666	O1	C3	H5	132.586
C2	O1	C3	50.668	C2	C3	H5	162.748
C3	C2	H4	162.748

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3LYP/CEP-31G*

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	-0.313
2	C	-0.184
3	C	-0.184
4	H	0.340
5	H	0.340

	x	y	z	Total
	0.000	0.000	-2.562	2.562
CHELPG
AIM
ESP

<r²>	26.995
(<r²>)^1/2	5.196

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)