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	hartrees
Energy at 0K	-152.439317
Energy at 298.15K
HF Energy	-152.439317
Nuclear repulsion energy	61.448145

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	3420	3420	3.08	82.38	0.18	0.31
2	A₁	1855	1855	3.68	98.47	0.08	0.15
3	A₁	1082	1082	17.95	6.34	0.67	0.80
4	A₁	899	899	62.71	5.58	0.74	0.85
5	A₂	648	648	0.00	5.63	0.75	0.86
6	B₁	544	544	90.37	0.02	0.75	0.86
7	B₂	3341	3341	54.24	15.34	0.75	0.86
8	B₂	969	969	6.58	2.17	0.75	0.86
9	B₂	190	190	2.93	16.34	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.890
C2	0.634	-0.461
C3	-0.634	-0.461
H4	1.658	-0.795
H5	-1.658	-0.795

	O1	C2	C3	H4	H5
O1		1.4919	1.4919	2.3637	2.3637
C2	1.4919		1.2688	1.0766	2.3163
C3	1.4919	1.2688		2.3163	1.0766
H4	2.3637	1.0766	2.3163		3.3152
H5	2.3637	2.3163	1.0766	3.3152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.836	O1	C2	H4	133.285
O1	C3	C2	64.836	O1	C3	H5	133.285
C2	O1	C3	50.329	C2	C3	H5	161.880
C3	C2	H4	161.880

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: wB97X-D/daug-cc-pVDZ

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	-0.502
2	C	0.720
3	C	0.720
4	H	-0.469
5	H	-0.469

	x	y	z	Total
	0.000	0.000	-2.399	2.399
CHELPG
AIM
ESP

<r²>	30.785
(<r²>)^1/2	5.548

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)