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	hartrees
Energy at 0K	-264.766686
Energy at 298.15K	-264.772312
HF Energy	-264.766686
Nuclear repulsion energy	134.143601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4147	3768	76.55
2	A	4137	3759	71.95
3	A	3276	2977	45.19
4	A	3178	2888	75.70
5	A	1680	1526	1.38
6	A	1594	1448	60.79
7	A	1542	1401	103.82
8	A	1496	1359	19.13
9	A	1358	1233	8.57
10	A	1260	1145	126.63
11	A	1223	1111	46.06
12	A	1176	1069	107.56
13	A	1113	1011	68.06
14	A	566	515	9.01
15	A	423	384	138.52
16	A	338	307	63.15
17	A	183	166	121.87
18	A	135	123	2.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.511	0.482	0.040
O2	-1.731	-0.128	-0.063
O3	0.475	-0.507	-0.125
O4	1.700	0.141	-0.031
H5	-1.845	-0.749	0.637
H6	2.149	-0.365	0.628
H7	-0.433	1.211	-0.754
H8	-0.361	0.961	1.003

	C1	O2	O3	O4	H5	H6	H7	H8
C1		1.3683	1.4066	2.2381	1.9112	2.8530	1.0797	1.0858
O2	1.3683		2.2395	3.4417	0.9430	3.9486	1.9880	2.0490
O3	1.4066	2.2395		1.3888	2.4541	1.8411	2.0420	2.0321
O4	2.2381	3.4417	1.3888		3.7153	0.9439	2.4935	2.4477
H5	1.9112	0.9430	2.4541	3.7153		4.0127	2.7867	2.2932
H6	2.8530	3.9486	1.8411	0.9439	4.0127		3.3255	2.8644
H7	1.0797	1.9880	2.0420	2.4935	2.7867	3.3255		1.7755
H8	1.0858	2.0490	2.0321	2.4477	2.2932	2.8644	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.204	C1	O3	O4	106.379
O2	C1	O3	107.611	O2	C1	H7	108.021
O2	C1	H8	112.714	O3	C1	H7	109.739
O3	C1	H8	108.552	O3	O4	H6	102.558
H7	C1	H8	110.149

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

using model chemistry: HF/TZVP

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	0.215
2	O	-0.418
3	O	-0.207
4	O	-0.300
5	H	0.283
6	H	0.293
7	H	0.081
8	H	0.053

	x	y	z	Total
	0.603	-0.154	2.826	2.894
CHELPG
AIM
ESP

	x	y	z
x	4.623	0.242	0.147
y	0.242	3.217	-0.152
z	0.147	-0.152	3.054

<r²>	82.328
(<r²>)^1/2	9.073

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

using model chemistry: HF/TZVP

States and conformations

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