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	hartrees
Energy at 0K	-150.426216
Energy at 298.15K
HF Energy	-150.426216
Nuclear repulsion energy	59.914145

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	3598	3184	15.41	51.71	0.22	0.36
2	A₁	1898	1680	0.06	23.31	0.20	0.34
3	A₁	1253	1109	0.22	2.86	0.30	0.46
4	A₁	949	840	2.88	7.60	0.71	0.83
5	A₂	749	662	0.00	0.21	0.75	0.86
6	B₁	597	528	49.69	0.76	0.75	0.86
7	B₂	3500	3097	138.54	17.63	0.75	0.86
8	B₂	1000	885	10.95	3.04	0.75	0.86
9	B₂	513	454	3.36	9.97	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.927
C2	0.647	-0.468
C3	-0.647	-0.468
H4	1.650	-0.899
H5	-1.650	-0.899

	O1	C2	C3	H4	H5
O1		1.5372	1.5372	2.4608	2.4608
C2	1.5372		1.2931	1.0918	2.3363
C3	1.5372	1.2931		2.3363	1.0918
H4	2.4608	1.0918	2.3363		3.2992
H5	2.4608	2.3363	1.0918	3.2992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.127	O1	C2	H4	138.140
O1	C3	C2	65.127	O1	C3	H5	138.140
C2	O1	C3	49.745	C2	C3	H5	156.732
C3	C2	H4	156.732

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3PW91/STO-3G

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	-0.148
2	C	-0.049
3	C	-0.049
4	H	0.123
5	H	0.123

	x	y	z	Total
	0.000	0.000	-1.549	1.549
CHELPG
AIM
ESP

<r²>	30.852
(<r²>)^1/2	5.554

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)