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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	-151.361104
Energy at 298.15K	-151.363367
HF Energy	-150.834791
Nuclear repulsion energy	36.655101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3800	3683
2	A	1426	1382
3	A	898	870
4	A	357	346
5	B	3798	3681
6	B	1313	1273

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.732	-0.057
O2	0.000	-0.732	-0.057
H3	0.801	0.885	0.459
H4	-0.801	-0.885	0.459

	O1	O2	H3	H4
O1		1.4631	0.9650	1.8765
O2	1.4631		1.8765	0.9650
H3	0.9650	1.8765		2.3868
H4	1.8765	0.9650	2.3868

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

using model chemistry: MP4/cc-pVTZ

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	-151.359484
Energy at 298.15K
HF Energy	-150.832738
Nuclear repulsion energy	36.504189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3820	3702
2	A_g	1517	1470
3	A_g	896	868
4	A_u	310i	300i
5	B_u	3827	3709
6	B_u	1234	1196

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

using model chemistry: MP4/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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