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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	-151.242990
Energy at 298.15K	-151.245290
HF Energy	-150.784998
Nuclear repulsion energy	36.940966

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	3832	3619	15.29	63.98	0.16	0.28
2	A	1453	1372	0.19	5.87	0.55	0.71
3	A	937	885	0.92	5.12	0.19	0.31
4	A	384	363	168.12	4.36	0.75	0.86
5	B	3832	3620	54.10	28.84	0.75	0.86
6	B	1353	1278	126.07	1.63	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	0.881	0.470
H4	-0.791	-0.881	0.470

	O1	O2	H3	H4
O1		1.4473	0.9644	1.8659
O2	1.4473		1.8659	0.9644
H3	0.9644	1.8659		2.3682
H4	1.8659	0.9644	2.3682

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

using model chemistry: MP2/6-31G(2df,p)

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	-151.241314
Energy at 298.15K
HF Energy	-150.782683
Nuclear repulsion energy	36.766822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3853	3639	0.00
2	A_g	1552	1466	0.00
3	A_g	937	885	0.00
4	A_u	292i	276i	262.17
5	B_u	3862	3647	99.35
6	B_u	1269	1199	155.31

Atom	x (Å)	y (Å)
O1	0.000	0.730
O2	0.000	-0.730
H3	0.955	0.859
H4	-0.955	-0.859

	O1	O2	H3	H4
O1		1.4594	0.9636	1.8534
O2	1.4594		1.8534	0.9636
H3	0.9636	1.8534		2.5685
H4	1.8534	0.9636	2.5685

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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