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	hartrees
Energy at 0K	-229.632229
Energy at 298.15K	-229.638115
HF Energy	-229.632229
Nuclear repulsion energy	123.604959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3012	18.78
2	A'	3053	2956	13.70
3	A'	3040	2944	11.94
4	A'	1516	1468	4.85
5	A'	1502	1454	0.94
6	A'	1419	1374	11.83
7	A'	1375	1332	16.98
8	A'	1174	1137	13.88
9	A'	1130	1095	3.65
10	A'	1011	979	16.34
11	A'	832	806	3.59
12	A'	490	474	9.79
13	A'	294	285	1.42
14	A"	3123	3024	34.97
15	A"	3097	2999	0.97
16	A"	1496	1448	5.87
17	A"	1275	1235	0.24
18	A"	1145	1109	4.23
19	A"	793	768	1.22
20	A"	214	208	0.36
21	A"	74	71	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	1.497	0.920	0.000
C2	0.000	0.674	0.000
O3	-0.212	-0.759	0.000
O4	-1.491	-1.077	0.000
H5	1.691	1.994	0.000
H6	1.963	0.486	0.886
H7	1.963	0.486	-0.886
H8	-0.487	1.079	-0.889
H9	-0.487	1.079	0.889

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5173	2.3963	3.5939	1.0911	1.0910	1.0910	2.1804	2.1804
C2	1.5173		1.4489	2.2995	2.1449	2.1616	2.1616	1.0916	1.0916
O3	2.3963	1.4489		1.3175	3.3468	2.6582	2.6582	2.0607	2.0607
O4	3.5939	2.2995	1.3175		4.4216	3.8929	3.8929	2.5389	2.5389
H5	1.0911	2.1449	3.3468	4.4216		1.7699	1.7699	2.5239	2.5239
H6	1.0910	2.1616	2.6582	3.8929	1.7699		1.7723	3.0830	2.5209
H7	1.0910	2.1616	2.6582	3.8929	1.7699	1.7723		2.5209	3.0830
H8	2.1804	1.0916	2.0607	2.5389	2.5239	3.0830	2.5209		1.7772
H9	2.1804	1.0916	2.0607	2.5389	2.5239	2.5209	3.0830	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.755	C1	C2	H8	112.357
C1	C2	H9	112.357	C2	C1	H5	109.545
C2	C1	H6	110.884	C2	C1	H7	110.884
C2	O3	O4	112.364	O3	C2	H8	107.582
O3	C2	H9	107.582	H5	C1	H6	108.412
H5	C1	H7	108.412	H6	C1	H7	108.633
H8	C2	H9	108.979

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

using model chemistry: TPSSh/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	C	-0.229
2	C	0.060
3	O	-0.056
4	O	-0.184
5	H	0.079
6	H	0.087
7	H	0.087
8	H	0.078
9	H	0.078

	x	y	z	Total
	1.657	2.410	0.000	2.924
CHELPG
AIM
ESP

	x	y	z
x	6.172	1.074	0.000
y	1.074	5.190	0.000
z	0.000	0.000	4.162

<r²>	89.637
(<r²>)^1/2	9.468

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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