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	hartrees
Energy at 0K	-264.528958
Energy at 298.15K	-264.534567
HF Energy	-264.528958
Nuclear repulsion energy	131.664261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3607	3418	11.13
2	A	3568	3382	22.21
3	A	3187	3021	15.72
4	A	3075	2914	58.91
5	A	1558	1476	1.61
6	A	1448	1373	23.85
7	A	1421	1347	23.22
8	A	1375	1303	41.79
9	A	1266	1200	32.59
10	A	1089	1032	33.53
11	A	1052	997	181.01
12	A	1017	964	21.71
13	A	891	844	57.38
14	A	591	560	55.53
15	A	490	464	122.80
16	A	359	340	13.64
17	A	199	189	167.28
18	A	137	130	25.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.528	0.486	0.029
O2	-1.794	-0.114	-0.053
O3	0.478	-0.546	-0.140
O4	1.779	0.152	-0.030
H5	-1.933	-0.746	0.684
H6	2.204	-0.324	0.720
H7	-0.463	1.215	-0.780
H8	-0.335	1.000	0.984

	C1	O2	O3	O4	H5	H6	H7	H8
C1		1.4035	1.4509	2.3315	1.9799	2.9325	1.0904	1.1017
O2	1.4035		2.3142	3.5827	0.9803	4.0779	2.0163	2.1083
O3	1.4509	2.3142		1.4804	2.5549	1.9418	2.0966	2.0769
O4	2.3315	3.5827	1.4804		3.8844	0.9853	2.5920	2.4930
H5	1.9799	0.9803	2.5549	3.8844		4.1585	2.8541	2.3855
H6	2.9325	4.0779	1.9418	0.9853	4.1585		3.4256	2.8757
H7	1.0904	2.0163	2.0966	2.5920	2.8541	3.4256		1.7813
H8	1.1017	2.1083	2.0769	2.4930	2.3855	2.8757	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.063	C1	O3	O4	105.379
O2	C1	O3	108.324	O2	C1	H7	107.234
O2	C1	H8	114.071	O3	C1	H7	110.377
O3	C1	H8	108.127	O3	O4	H6	102.038
H7	C1	H8	108.700

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

using model chemistry: wB97X-D/3-21G*

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	0.074
2	O	-0.584
3	O	-0.316
4	O	-0.387
5	H	0.364
6	H	0.390
7	H	0.249
8	H	0.211

	x	y	z	Total
	1.068	-0.813	0.162	1.352
CHELPG
AIM
ESP

	x	y	z
x	3.509	-0.849	-0.132
y	-0.849	3.370	-0.105
z	-0.132	-0.105	2.316

<r²>	75.727
(<r²>)^1/2	8.702

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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