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	hartrees
Energy at 0K	-152.362153
Energy at 298.15K
HF Energy	-152.362153
Nuclear repulsion energy	61.079886

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	3317	3280	2.54	97.33	0.18	0.30
2	A₁	1776	1756	3.39	91.20	0.09	0.17
3	A₁	1041	1029	13.66	5.89	0.66	0.79
4	A₁	861	852	58.51	5.98	0.74	0.85
5	A₂	619	612	0.00	4.37	0.75	0.86
6	B₁	517	511	82.60	0.04	0.75	0.86
7	B₂	3245	3208	47.28	17.59	0.75	0.86
8	B₂	923	913	8.11	2.91	0.75	0.86
9	B₂	251i	248i	3.84	19.96	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.899
C2	0.636	-0.465
C3	-0.636	-0.465
H4	1.660	-0.802
H5	-1.660	-0.802

	O1	C2	C3	H4	H5
O1		1.5052	1.5052	2.3767	2.3767
C2	1.5052		1.2718	1.0778	2.3202
C3	1.5052	1.2718		2.3202	1.0778
H4	2.3767	1.0778	2.3202		3.3194
H5	2.3767	2.3202	1.0778	3.3194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.009	O1	C2	H4	133.207
O1	C3	C2	65.009	O1	C3	H5	133.207
C2	O1	C3	49.983	C2	C3	H5	161.784
C3	C2	H4	161.784

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: PBEPBEultrafine/aug-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	-0.411
2	C	-0.298
3	C	-0.298
4	H	0.504
5	H	0.504

	x	y	z	Total
	0.000	0.000	-2.270	2.270
CHELPG
AIM
ESP

<r²>	31.159
(<r²>)^1/2	5.582

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)