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

	hartrees
Energy at 0K	-151.150803
Energy at 298.15K	-151.153011
HF Energy	-150.759145
Nuclear repulsion energy	36.268169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3709	3541
2	A	1454	1388
3	A	884	844
4	A	319	305
5	B	3711	3544
6	B	1309	1249

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.739	-0.053
O2	0.000	-0.739	-0.053
H3	0.841	0.886	0.421
H4	-0.841	-0.886	0.421

	O1	O2	H3	H4
O1		1.4786	0.9767	1.8909
O2	1.4786		1.8909	0.9767
H3	0.9767	1.8909		2.4442
H4	1.8909	0.9767	2.4442

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

using model chemistry: MP4/6-31G*

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	-151.149871
Energy at 298.15K
HF Energy	-150.757417
Nuclear repulsion energy	36.114872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3725	3557
2	A_g	1536	1467
3	A_g	882	842
4	A_u	245i	234i
5	B_u	3737	3568
6	B_u	1242	1186

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

using model chemistry: MP4/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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