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	hartrees
Energy at 0K	-152.491507
Energy at 298.15K
HF Energy	-152.491507
Nuclear repulsion energy	61.898490

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	3417	3417	3.22	82.40	0.18	0.31
2	A₁	1849	1849	3.51	96.46	0.08	0.15
3	A₁	1095	1095	18.02	5.89	0.71	0.83
4	A₁	912	912	62.19	5.49	0.72	0.84
5	A₂	688	688	0.00	5.31	0.75	0.86
6	B₁	566	566	86.74	0.03	0.75	0.86
7	B₂	3342	3342	55.08	15.03	0.75	0.86
8	B₂	983	983	6.99	2.28	0.75	0.86
9	B₂	211	211	3.13	15.79	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.884
C2	0.629	-0.458
C3	-0.629	-0.458
H4	1.646	-0.788
H5	-1.646	-0.788

	O1	C2	C3	H4	H5
O1		1.4815	1.4815	2.3461	2.3461
C2	1.4815		1.2586	1.0692	2.2992
C3	1.4815	1.2586		2.2992	1.0692
H4	2.3461	1.0692	2.2992		3.2922
H5	2.3461	2.2992	1.0692	3.2922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.864	O1	C2	H4	133.138
O1	C3	C2	64.864	O1	C3	H5	133.138
C2	O1	C3	50.271	C2	C3	H5	161.998
C3	C2	H4	161.998

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: mPW1PW91/daug-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	-0.902
2	C	-0.367
3	C	-0.367
4	H	0.818
5	H	0.818

	x	y	z	Total
	0.000	0.000	-2.318	2.318
CHELPG
AIM
ESP

<r²>	30.469
(<r²>)^1/2	5.520

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)