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	hartrees
Energy at 0K	-229.382153
Energy at 298.15K	-229.388018
HF Energy	-229.382153
Nuclear repulsion energy	121.666984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3026	15.74
2	A'	3097	2966	10.61
3	A'	3073	2943	11.06
4	A'	1545	1480	10.96
5	A'	1536	1471	2.60
6	A'	1462	1401	18.05
7	A'	1397	1338	15.52
8	A'	1158	1109	6.63
9	A'	1059	1014	12.38
10	A'	1042	998	22.11
11	A'	821	786	3.85
12	A'	487	467	9.92
13	A'	296	283	1.33
14	A"	3179	3045	31.75
15	A"	3154	3021	0.75
16	A"	1527	1462	10.29
17	A"	1296	1241	0.04
18	A"	1163	1113	6.27
19	A"	833	798	3.10
20	A"	215	206	0.49
21	A"	67	64	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.953	0.000
C2	0.000	0.699	0.000
O3	-0.181	-0.780	0.000
O4	-1.512	-1.114	0.000
H5	1.681	2.032	0.000
H6	1.962	0.522	0.888
H7	1.962	0.522	-0.888
H8	-0.502	1.082	-0.893
H9	-0.502	1.082	0.893

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5120	2.4077	3.6457	1.0951	1.0938	1.0938	2.1866	2.1866
C2	1.5120		1.4897	2.3609	2.1457	2.1605	2.1605	1.0932	1.0932
O3	2.4077	1.4897		1.3730	3.3724	2.6592	2.6592	2.0895	2.0895
O4	3.6457	2.3609	1.3730		4.4829	3.9411	3.9411	2.5770	2.5770
H5	1.0951	2.1457	3.3724	4.4829		1.7740	1.7740	2.5425	2.5425
H6	1.0938	2.1605	2.6592	3.9411	1.7740		1.7752	3.0904	2.5262
H7	1.0938	2.1605	2.6592	3.9411	1.7740	1.7752		2.5262	3.0904
H8	2.1866	1.0932	2.0895	2.5770	2.5425	3.0904	2.5262		1.7853
H9	2.1866	1.0932	2.0895	2.5770	2.5425	2.5262	3.0904	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.659	C1	C2	H8	113.155
C1	C2	H9	113.155	C2	C1	H5	109.736
C2	C1	H6	110.991	C2	C1	H7	110.991
C2	O3	O4	111.051	O3	C2	H8	106.989
O3	C2	H9	106.989	H5	C1	H6	108.279
H5	C1	H7	108.279	H6	C1	H7	108.480
H8	C2	H9	109.481

All results from a given calculation for C₂H₅OO (ethylperoxy radical)

using model chemistry: B3PW91/6-31G

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	C	-0.502
2	C	-0.079
3	O	-0.249
4	O	-0.133
5	H	0.179
6	H	0.192
7	H	0.192
8	H	0.199
9	H	0.199

	x	y	z	Total
	1.548	2.902	0.000	3.290
CHELPG
AIM
ESP

	x	y	z
x	5.403	1.145	0.000
y	1.145	4.413	0.000
z	0.000	0.000	3.444

<r²>	91.646
(<r²>)^1/2	9.573

All results from a given calculation for C2H5OO (ethylperoxy radical)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₂H₅OO (ethylperoxy radical)