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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	-151.182459
Energy at 298.15K	-151.184746
HF Energy	-150.784614
Nuclear repulsion energy	37.029590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3873	3642	13.48
2	A	1485	1396	0.14
3	A	969	911	1.25
4	A	362	341	185.36
5	B	3871	3640	55.06
6	B	1355	1275	105.96

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.720	-0.056
O2	0.000	-0.720	-0.056
H3	0.804	0.888	0.451
H4	-0.804	-0.888	0.451

	O1	O2	H3	H4
O1		1.4406	0.9657	1.8681
O2	1.4406		1.8681	0.9657
H3	0.9657	1.8681		2.3957
H4	1.8681	0.9657	2.3957

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

using model chemistry: MP3=FULL/cc-pVDZ

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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	hartrees
Energy at 0K	-151.181134
Energy at 298.15K
HF Energy	-150.783193
Nuclear repulsion energy	36.883929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3900	3667	0.00
2	A_g	1571	1477	0.00
3	A_g	968	910	0.00
4	A_u	274i	257i	290.24
5	B_u	3906	3673	102.79
6	B_u	1269	1194	132.71

Atom	x (Å)	y (Å)
O1	0.000	0.726
O2	0.000	-0.726
H3	0.954	0.866
H4	-0.954	-0.866

	O1	O2	H3	H4
O1		1.4512	0.9644	1.8557
O2	1.4512		1.8557	0.9644
H3	0.9644	1.8557		2.5771
H4	1.8557	0.9644	2.5771

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

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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