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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	-151.143471
Energy at 298.15K	-151.145727
HF Energy	-150.760510
Nuclear repulsion energy	36.506020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3548	7.11
2	A	1476	1405	0.45
3	A	930	886	1.63
4	A	349	333	218.66
5	B	3728	3551	38.76
6	B	1337	1273	122.45

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.720	-0.057
O2	0.000	-0.720	-0.057
H3	0.802	0.911	0.459
H4	-0.802	-0.911	0.459

	O1	O2	H3	H4
O1		1.4409	0.9730	1.8897
O2	1.4409		1.8897	0.9730
H3	0.9730	1.8897		2.4272
H4	1.8897	0.9730	2.4272

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

using model chemistry: QCISD/6-31G*

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	-151.142370
Energy at 298.15K
HF Energy	-150.758897
Nuclear repulsion energy	36.358759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3750	3571	0.00
2	A_g	1563	1488	0.00
3	A_g	929	885	0.00
4	A_u	260i	248i	320.92
5	B_u	3762	3582	71.87
6	B_u	1263	1203	153.50

Atom	x (Å)	y (Å)
O1	0.000	0.738
O2	0.000	-0.738
H3	0.965	0.872
H4	-0.965	-0.872

	O1	O2	H3	H4
O1		1.4754	0.9744	1.8766
O2	1.4754		1.8766	0.9744
H3	0.9744	1.8766		2.6010
H4	1.8766	0.9744	2.6010

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

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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