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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	-151.407040
Energy at 298.15K	-151.409314
HF Energy	-150.838348
Nuclear repulsion energy	36.668948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3783	3667
2	A	1412	1368
3	A	884	857
4	A	373	362
5	B	3783	3667
6	B	1301	1261

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.731	-0.059
O2	0.000	-0.731	-0.059
H3	0.792	0.891	0.469
H4	-0.792	-0.891	0.469

	O1	O2	H3	H4
O1		1.4615	0.9652	1.8806
O2	1.4615		1.8806	0.9652
H3	0.9652	1.8806		2.3848
H4	1.8806	0.9652	2.3848

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

using model chemistry: MP4=FULL/aug-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	-151.405323
Energy at 298.15K
HF Energy	-150.836339
Nuclear repulsion energy	36.526957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3805	3688
2	A_g	1510	1464
3	A_g	883	856
4	A_u	302i	293i
5	B_u	3815	3698
6	B_u	1230	1193

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

using model chemistry: MP4=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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