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	hartrees
Energy at 0K	-152.330742
Energy at 298.15K
HF Energy	-152.330742
Nuclear repulsion energy	60.873791

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	3315	3280	0.70	93.19	0.22	0.36
2	A₁	1780	1761	0.95	56.66	0.20	0.33
3	A₁	1042	1031	6.06	6.37	0.50	0.67
4	A₁	845	836	51.53	6.45	0.60	0.75
5	A₂	475	470	0.00	2.59	0.75	0.86
6	B₁	464	459	90.94	0.68	0.75	0.86
7	B₂	3241	3208	28.29	19.30	0.75	0.86
8	B₂	879	869	6.77	3.05	0.75	0.86
9	B₂	386i	382i	5.86	15.37	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.903
C2	0.637	-0.468
C3	-0.637	-0.468
H4	1.665	-0.803
H5	-1.665	-0.803

	O1	C2	C3	H4	H5
O1		1.5119	1.5119	2.3831	2.3831
C2	1.5119		1.2740	1.0806	2.3257
C3	1.5119	1.2740		2.3257	1.0806
H4	2.3831	1.0806	2.3257		3.3291
H5	2.3831	2.3257	1.0806	3.3291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.081	O1	C2	H4	132.942
O1	C3	C2	65.081	O1	C3	H5	132.942
C2	O1	C3	49.838	C2	C3	H5	161.977
C3	C2	H4	161.977

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: PBEPBEultrafine/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	-0.340
2	C	-0.059
3	C	-0.059
4	H	0.229
5	H	0.229

	x	y	z	Total
	0.000	0.000	-2.426	2.426
CHELPG
AIM
ESP

<r²>	30.982
(<r²>)^1/2	5.566

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)