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	hartrees
Energy at 0K	-266.033692
Energy at 298.15K	-266.039010
HF Energy	-266.033692
Nuclear repulsion energy	130.085539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3668	27.90
2	A	3682	3629	30.25
3	A	3033	2989	46.24
4	A	2927	2885	82.10
5	A	1506	1484	1.20
6	A	1409	1388	47.51
7	A	1359	1339	14.26
8	A	1308	1289	51.12
9	A	1195	1178	1.90
10	A	1109	1093	61.75
11	A	1043	1028	119.78
12	A	945	931	89.98
13	A	849	837	6.69
14	A	491	484	21.45
15	A	411	405	149.63
16	A	302	298	8.04
17	A	195	192	97.74
18	A	101	100	2.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.530	0.500	0.020
O2	-1.770	-0.131	-0.041
O3	0.465	-0.533	-0.163
O4	1.771	0.146	-0.015
H5	-1.846	-0.724	0.720
H6	2.125	-0.356	0.737
H7	-0.488	1.218	-0.807
H8	-0.336	1.004	0.982

	C1	O2	O3	O4	H5	H6	H7	H8
C1		1.3927	1.4467	2.3280	1.9293	2.8807	1.0959	1.1028
O2	1.3927		2.2742	3.5514	0.9684	3.9786	2.0123	2.0957
O3	1.4467	2.2742		1.4792	2.4816	1.8965	2.0952	2.0777
O4	2.3280	3.5514	1.4792		3.7923	0.9720	2.6218	2.4837
H5	1.9293	0.9684	2.4816	3.7923		3.9887	2.8195	2.3104
H6	2.8807	3.9786	1.8965	0.9720	3.9887		3.4189	2.8230
H7	1.0959	2.0123	2.0952	2.6218	2.8195	3.4189		1.8081
H8	1.1028	2.0957	2.0777	2.4837	2.3104	2.8230	1.8081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.252	C1	O3	O4	105.427
O2	C1	O3	106.427	O2	C1	H7	107.320
O2	C1	H8	113.732	O3	C1	H7	110.222
O3	C1	H8	108.406	O3	O4	H6	99.283
H7	C1	H8	110.640

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

using model chemistry: B97D3/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	0.055
2	O	-0.334
3	O	-0.188
4	O	-0.280
5	H	0.270
6	H	0.279
7	H	0.116
8	H	0.082

	x	y	z	Total
	0.216	-0.069	2.790	2.800
CHELPG
AIM
ESP

	x	y	z
x	5.681	0.187	0.161
y	0.187	3.769	-0.175
z	0.161	-0.175	3.596

<r²>	86.319
(<r²>)^1/2	9.291

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

using model chemistry: B97D3/TZVP

States and conformations

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