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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	-151.391054
Energy at 298.15K	-151.393353
HF Energy	-150.849516
Nuclear repulsion energy	36.933592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3805	3614	18.21	97.24	0.08	0.15
2	A	1432	1360	0.27	6.07	0.24	0.38
3	A	933	886	0.49	7.87	0.13	0.23
4	A	384	365	165.46	0.95	0.75	0.86
5	B	3806	3614	66.15	21.64	0.75	0.86
6	B	1329	1262	112.69	0.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.724	-0.059
O2	0.000	-0.724	-0.059
H3	0.791	0.888	0.468
H4	-0.791	-0.888	0.468

	O1	O2	H3	H4
O1		1.4471	0.9642	1.8705
O2	1.4471		1.8705	0.9642
H3	0.9642	1.8705		2.3777
H4	1.8705	0.9642	2.3777

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

using model chemistry: MP2/aug-cc-pVQZ

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	-151.389320
Energy at 298.15K
HF Energy	-150.847376
Nuclear repulsion energy	36.777847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3823	3631	0.00
2	A_g	1520	1444	0.00
3	A_g	930	883	0.00
4	A_u	303i	288i	250.98
5	B_u	3832	3639	113.93
6	B_u	1248	1185	140.29

Atom	x (Å)	y (Å)
O1	0.000	0.729
O2	0.000	-0.729
H3	0.954	0.865
H4	-0.954	-0.865

	O1	O2	H3	H4
O1		1.4581	0.9635	1.8575
O2	1.4581		1.8575	0.9635
H3	0.9635	1.8575		2.5751
H4	1.8575	0.9635	2.5751

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

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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