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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	-151.195965
Energy at 298.15K	-151.198213
HF Energy	-150.777800
Nuclear repulsion energy	36.218134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3814	3814
2	A	1431	1431
3	A	851	851
4	A	362	362
5	B	3814	3814
6	B	1283	1283

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

using model chemistry: QCISD(TQ)=FULL/6-31+G**

States and conformations

Conformer 1 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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HF vs MP2 Bad vib. Calc. vs exp. 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All results from a given calculation for H2O2 (Hydrogen peroxide)

using model chemistry: QCISD(TQ)=FULL/6-31+G**

States and conformations

Conformer 1 (C2)

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