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	hartrees
Energy at 0K	-264.785520
Energy at 298.15K	-264.791205
HF Energy	-264.785520
Nuclear repulsion energy	134.399885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4161	3771	76.42
2	A	4139	3752	66.28
3	A	3260	2954	46.24
4	A	3162	2866	78.95
5	A	1678	1521	1.30
6	A	1581	1433	58.56
7	A	1550	1405	81.83
8	A	1500	1360	33.63
9	A	1357	1230	8.89
10	A	1263	1145	121.58
11	A	1228	1113	60.42
12	A	1173	1063	103.41
13	A	1118	1013	54.04
14	A	567	514	5.85
15	A	411	373	110.48
16	A	334	303	79.51
17	A	232	211	90.02
18	A	139	126	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.508	0.483	0.034
O2	-1.729	-0.128	-0.058
O3	0.474	-0.507	-0.130
O4	1.702	0.130	-0.034
H5	-1.848	-0.733	0.652
H6	2.109	-0.302	0.697
H7	-0.434	1.204	-0.766
H8	-0.355	0.970	0.990

	C1	O2	O3	O4	H5	H6	H7	H8
C1		1.3676	1.4041	2.2390	1.9113	2.8117	1.0794	1.0848
O2	1.3676		2.2364	3.4401	0.9404	3.9150	1.9874	2.0478
O3	1.4041	2.2364		1.3863	2.4605	1.8433	2.0389	2.0309
O4	2.2390	3.4401	1.3863		3.7165	0.9414	2.5004	2.4459
H5	1.9113	0.9404	2.4605	3.7165		3.9803	2.7854	2.2901
H6	2.8117	3.9150	1.8433	0.9414	3.9803		3.2978	2.7881
H7	1.0794	1.9874	2.0389	2.5004	2.7854	3.2978		1.7735
H8	1.0848	2.0478	2.0309	2.4459	2.2901	2.7881	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.451	C1	O3	O4	106.717
O2	C1	O3	107.577	O2	C1	H7	108.043
O2	C1	H8	112.735	O3	C1	H7	109.674
O3	C1	H8	108.689	O3	O4	H6	103.061
H7	C1	H8	110.064

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

using model chemistry: HF/Def2TZVPP

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	0.345
2	O	-0.408
3	O	-0.222
4	O	-0.245
5	H	0.216
6	H	0.235
7	H	0.053
8	H	0.027

	x	y	z	Total
	0.391	0.119	2.854	2.883
CHELPG
AIM
ESP

	x	y	z
x	4.874	0.239	0.138
y	0.239	3.401	-0.119
z	0.138	-0.119	3.310

<r²>	82.028
(<r²>)^1/2	9.057

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

using model chemistry: HF/Def2TZVPP

States and conformations

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