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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	-151.374411
Energy at 298.15K	-151.376734
HF Energy	-150.833350
Nuclear repulsion energy	37.038788

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	3827	3608	20.60	80.23	0.11	0.19
2	A	1447	1364	0.14	5.98	0.34	0.50
3	A	939	886	0.59	8.51	0.16	0.28
4	A	405	382	173.05	0.76	0.71	0.83
5	B	3827	3608	67.16	24.18	0.75	0.86
6	B	1345	1268	111.84	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.721	-0.059
O2	0.000	-0.721	-0.059
H3	0.785	0.890	0.473
H4	-0.785	-0.890	0.473

	O1	O2	H3	H4
O1		1.4412	0.9635	1.8692
O2	1.4412		1.8692	0.9635
H3	0.9635	1.8692		2.3742
H4	1.8692	0.9635	2.3742

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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	-151.372494
Energy at 298.15K
HF Energy	-150.831074
Nuclear repulsion energy	36.895182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3851	3631	0.00
2	A_g	1549	1460	0.00
3	A_g	940	887	0.00
4	A_u	309i	291i	265.92
5	B_u	3861	3640	119.75
6	B_u	1259	1186	143.32

Atom	x (Å)	y (Å)
O1	0.000	0.726
O2	0.000	-0.726
H3	0.952	0.868
H4	-0.952	-0.868

	O1	O2	H3	H4
O1		1.4515	0.9626	1.8564
O2	1.4515		1.8564	0.9626
H3	0.9626	1.8564		2.5767
H4	1.8564	0.9626	2.5767

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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