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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	-151.406376
Energy at 298.15K	-151.408629
HF Energy	-150.843175
Nuclear repulsion energy	36.685562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3793	3793
2	A	1429	1429
3	A	893	893
4	A	352	352
5	B	3794	3794
6	B	1313	1313

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.731	-0.057
O2	0.000	-0.731	-0.057
H3	0.804	0.886	0.452
H4	-0.804	-0.886	0.452

	O1	O2	H3	H4
O1		1.4618	0.9641	1.8761
O2	1.4618		1.8761	0.9641
H3	0.9641	1.8761		2.3929
H4	1.8761	0.9641	2.3929

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

using model chemistry: MP4=FULL/Def2TZVPP

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	-151.404822
Energy at 298.15K
HF Energy	-150.841257
Nuclear repulsion energy	36.545136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3814	3814
2	A_g	1518	1518
3	A_g	891	891
4	A_u	313i	313i
5	B_u	3822	3822
6	B_u	1238	1238

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

using model chemistry: MP4=FULL/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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