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	hartrees
Energy at 0K	-266.006544
Energy at 298.15K	-266.012036
HF Energy	-266.006544
Nuclear repulsion energy	132.014304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3905	3720	51.31
2	A	3863	3680	51.94
3	A	3140	2992	35.26
4	A	3029	2885	67.97
5	A	1560	1486	0.99
6	A	1456	1387	43.06
7	A	1406	1339	76.19
8	A	1389	1323	15.01
9	A	1251	1192	2.68
10	A	1192	1135	117.54
11	A	1092	1040	124.32
12	A	1063	1013	32.35
13	A	1005	957	33.61
14	A	523	498	9.39
15	A	404	385	163.84
16	A	324	309	33.11
17	A	214	204	99.50
18	A	110	105	3.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.520	0.490	0.032
O2	-1.749	-0.130	-0.056
O3	0.474	-0.517	-0.139
O4	1.732	0.134	-0.032
H5	-1.858	-0.743	0.677
H6	2.131	-0.311	0.725
H7	-0.459	1.220	-0.781
H8	-0.354	0.989	1.000

	C1	O2	O3	O4	H5	H6	H7	H8
C1		1.3798	1.4252	2.2806	1.9308	2.8543	1.0941	1.1012
O2	1.3798		2.2584	3.4912	0.9621	3.9618	2.0029	2.0770
O3	1.4252	2.2584		1.4201	2.4814	1.8794	2.0731	2.0618
O4	2.2806	3.4912	1.4201		3.7633	0.9652	2.5569	2.4799
H5	1.9308	0.9621	2.4814	3.7633		4.0124	2.8172	2.3168
H6	2.8543	3.9618	1.8794	0.9652	4.0124		3.3640	2.8181
H7	1.0941	2.0029	2.0731	2.5569	2.8172	3.3640		1.7986
H8	1.1012	2.0770	2.0618	2.4799	2.3168	2.8181	1.7986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.787	C1	O3	O4	106.559
O2	C1	O3	107.235	O2	C1	H7	107.555
O2	C1	H8	113.206	O3	C1	H7	110.052
O3	C1	H8	108.717	O3	O4	H6	102.298
H7	C1	H8	110.022

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.132
2	O	-0.505
3	O	-0.235
4	O	-0.409
5	H	0.361
6	H	0.372
7	H	0.157
8	H	0.127

	x	y	z	Total
	0.361	0.020	2.951	2.973
CHELPG
AIM
ESP

	x	y	z
x	5.318	0.228	0.136
y	0.228	3.762	-0.052
z	0.136	-0.052	3.586

<r²>	84.360
(<r²>)^1/2	9.185

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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