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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	-151.163038
Energy at 298.15K	-151.165319
HF Energy	-150.774393
Nuclear repulsion energy	36.884372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3914	3914	9.32
2	A	1487	1487	0.30
3	A	977	977	1.38
4	A	358	358	209.65
5	B	3915	3915	45.25
6	B	1355	1355	126.51

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.725	-0.055
O2	0.000	-0.725	-0.055
H3	0.811	0.890	0.437
H4	-0.811	-0.890	0.437

	O1	O2	H3	H4
O1		1.4502	0.9630	1.8732
O2	1.4502		1.8732	0.9630
H3	0.9630	1.8732		2.4085
H4	1.8732	0.9630	2.4085

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

using model chemistry: MP3=FULL/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-151.161835
Energy at 298.15K
HF Energy	-150.772887
Nuclear repulsion energy	36.735467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3939	3939	0.00
2	A_g	1577	1577	0.00
3	A_g	975	975	0.00
4	A_u	268i	268i	314.52
5	B_u	3948	3948	83.67
6	B_u	1274	1274	156.15

Atom	x (Å)	y (Å)
O1	0.000	0.730
O2	0.000	-0.730
H3	0.952	0.870
H4	-0.952	-0.870

	O1	O2	H3	H4
O1		1.4608	0.9621	1.8624
O2	1.4608		1.8624	0.9621
H3	0.9621	1.8624		2.5796
H4	1.8624	0.9621	2.5796

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

using model chemistry: MP3=FULL/6-31G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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