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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2	¹A
1	2	yes	C2h	¹A_g

	hartrees
Energy at 0K	-150.675871
Energy at 298.15K	-150.677721
HF Energy	-150.675871
Nuclear repulsion energy	34.606878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3248	3230	0.00	138.02	0.36	0.53
2	A	1433	1425	0.00	15.56	0.69	0.81
3	A	929	924	0.00	9.75	0.25	0.41
4	A	79	78	297.38	0.00	0.74	0.85
5	B	3279	3261	5.78	0.00	0.75	0.86
6	B	1120	1113	133.32	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.780	-0.000
O2	0.000	-0.780	-0.000
H3	1.012	0.876	0.001
H4	-1.012	-0.876	0.001

	O1	O2	H3	H4
O1		1.5597	1.0161	1.9407
O2	1.5597		1.9407	1.0161
H3	1.0161	1.9407		2.6767
H4	1.9407	1.0161	2.6767

All results from a given calculation for H₂O₂ (Hydrogen peroxide)

using model chemistry: BLYP/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-150.675876
Energy at 298.15K	-150.677662
HF Energy	-150.675876
Nuclear repulsion energy	34.607315

	O1	O2	H3	H4
O1		1.5597	1.0161	1.9406
O2	1.5597		1.9406	1.0161
H3	1.0161	1.9406		2.6766
H4	1.9406	1.0161	2.6766

Number	Element	Mulliken
1	O	-0.344
2	O	-0.344
3	H	0.344
4	H	0.344

	x	y	z	Total
	0.000	0.000	0.003	0.003
CHELPG
AIM
ESP

	x	y	z
x	1.713	0.474	0.000
y	0.474	1.955	0.000
z	0.000	0.000	0.187

<r²>	19.733
(<r²>)^1/2	4.442

All results from a given calculation for H2O2 (Hydrogen peroxide)

using model chemistry: BLYP/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

All results from a given calculation for H₂O₂ (Hydrogen peroxide)