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	hartrees
Energy at 0K	-266.181436
Energy at 298.15K	-266.186788
HF Energy	-266.181436
Nuclear repulsion energy	130.987497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3663	39.09
2	A	3768	3637	46.48
3	A	3096	2989	37.63
4	A	3000	2897	66.75
5	A	1541	1488	0.81
6	A	1445	1395	40.89
7	A	1383	1335	32.45
8	A	1354	1307	53.14
9	A	1230	1187	3.00
10	A	1143	1103	84.92
11	A	1070	1033	116.18
12	A	999	964	75.72
13	A	933	900	16.73
14	A	507	490	15.25
15	A	408	394	155.27
16	A	312	301	15.38
17	A	167	161	110.71
18	A	104	101	3.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.526	0.494	0.028
O2	-1.761	-0.130	-0.050
O3	0.467	-0.527	-0.152
O4	1.751	0.154	-0.013
H5	-1.858	-0.730	0.700
H6	2.173	-0.416	0.645
H7	-0.471	1.216	-0.789
H8	-0.344	0.988	0.990

	C1	O2	O3	O4	H5	H6	H7	H8
C1		1.3865	1.4362	2.3021	1.9300	2.9143	1.0908	1.0967
O2	1.3865		2.2662	3.5237	0.9651	4.0054	2.0055	2.0835
O3	1.4362	2.2662		1.4598	2.4843	1.8859	2.0792	2.0636
O4	2.3021	3.5237	1.4598		3.7828	0.9677	2.5811	2.4671
H5	1.9300	0.9651	2.4843	3.7828		4.0431	2.8152	2.3085
H6	2.9143	4.0054	1.8859	0.9677	4.0431		3.4214	2.9023
H7	1.0908	2.0055	2.0792	2.5811	2.8152	3.4214		1.7980
H8	1.0967	2.0835	2.0636	2.4671	2.3085	2.9023	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.004	C1	O3	O4	105.287
O2	C1	O3	106.790	O2	C1	H7	107.506
O2	C1	H8	113.565	O3	C1	H7	109.973
O3	C1	H8	108.366	O3	O4	H6	99.966
H7	C1	H8	110.553

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

using model chemistry: B3LYP/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	0.061
2	O	-0.357
3	O	-0.195
4	O	-0.286
5	H	0.274
6	H	0.286
7	H	0.123
8	H	0.095

	x	y	z	Total
	0.405	-0.194	2.716	2.753
CHELPG
AIM
ESP

	x	y	z
x	5.389	0.198	0.153
y	0.198	3.658	-0.178
z	0.153	-0.178	3.430

<r²>	85.521
(<r²>)^1/2	9.248

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

using model chemistry: B3LYP/TZVP

States and conformations

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