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	hartrees
Energy at 0K	-266.006703
Energy at 298.15K	-266.011965
HF Energy	-266.006703
Nuclear repulsion energy	129.109309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3567	3538	9.97
2	A	3540	3511	12.77
3	A	3012	2988	57.20
4	A	2907	2884	83.00
5	A	1523	1511	4.23
6	A	1404	1392	68.34
7	A	1363	1352	8.46
8	A	1310	1300	54.03
9	A	1185	1175	1.46
10	A	1104	1095	49.96
11	A	1041	1033	117.79
12	A	953	945	76.74
13	A	837	830	6.03
14	A	486	482	25.68
15	A	410	407	138.41
16	A	300	297	4.63
17	A	193	191	81.84
18	A	95	94	4.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.534	0.492	0.033
O2	-1.780	-0.131	-0.057
O3	0.478	-0.522	-0.140
O4	1.773	0.136	-0.035
H5	-1.871	-0.749	0.694
H6	2.158	-0.309	0.748
H7	-0.485	1.230	-0.786
H8	-0.360	1.010	1.002

	C1	O2	O3	O4	H5	H6	H7	H8
C1		1.3957	1.4430	2.3353	1.9396	2.8989	1.1035	1.1121
O2	1.3957		2.2927	3.5628	0.9767	4.0237	2.0153	2.1071
O3	1.4430	2.2927		1.4567	2.5024	1.9131	2.1004	2.0865
O4	2.3353	3.5628	1.4567		3.8196	0.9806	2.6181	2.5273
H5	1.9396	0.9767	2.5024	3.8196		4.0532	2.8330	2.3387
H6	2.8989	4.0237	1.9131	0.9806	4.0532		3.4217	2.8542
H7	1.1035	2.0153	2.1004	2.6181	2.8330	3.4217		1.8054
H8	1.1121	2.1071	2.0865	2.5273	2.3387	2.8542	1.8054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.382	C1	O3	O4	107.288
O2	C1	O3	107.718	O2	C1	H7	106.898
O2	C1	H8	113.839	O3	C1	H7	110.427
O3	C1	H8	108.795	O3	O4	H6	101.641
H7	C1	H8	109.140

All results from a given calculation for HOCH₂OOH (hydroxy methyl peroxide)

using model chemistry: BLYP/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	0.195
2	O	-0.541
3	O	-0.284
4	O	-0.391
5	H	0.381
6	H	0.393
7	H	0.143
8	H	0.105

	x	y	z	Total
	0.169	-0.181	2.730	2.741
CHELPG
AIM
ESP

	x	y	z
x	5.197	0.234	0.247
y	0.234	3.245	-0.350
z	0.247	-0.350	3.157

<r²>	86.855
(<r²>)^1/2	9.320

All results from a given calculation for HOCH2OOH (hydroxy methyl peroxide)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for HOCH₂OOH (hydroxy methyl peroxide)