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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	-151.240612
Energy at 298.15K	-151.242854
HF Energy	-150.803309
Nuclear repulsion energy	37.013083

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	3624	6.84	69.80	0.25	0.40
2	A	1519	1439	0.17	9.83	0.70	0.82
3	A	952	902	2.11	7.63	0.22	0.36
4	A	326	309	267.71	5.51	0.75	0.86
5	B	3829	3626	42.38	30.71	0.75	0.86
6	B	1348	1276	128.40	2.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.721	-0.049
O2	0.000	-0.721	-0.049
H3	0.836	0.892	0.396
H4	-0.836	-0.892	0.396

	O1	O2	H3	H4
O1		1.4430	0.9622	1.8705
O2	1.4430		1.8705	0.9622
H3	0.9622	1.8705		2.4443
H4	1.8705	0.9622	2.4443

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

using model chemistry: MP2=FULL/6-311G*

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	-151.239859
Energy at 298.15K
HF Energy	-150.801869
Nuclear repulsion energy	36.867768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3847	3644	0.00
2	A_g	1600	1515	0.00
3	A_g	947	897	0.00
4	A_u	234i	221i	373.98
5	B_u	3856	3652	71.80
6	B_u	1280	1212	162.21

Atom	x (Å)	y (Å)
O1	0.000	0.727
O2	0.000	-0.727
H3	0.950	0.874
H4	-0.950	-0.874

	O1	O2	H3	H4
O1		1.4531	0.9616	1.8609
O2	1.4531		1.8609	0.9616
H3	0.9616	1.8609		2.5815
H4	1.8609	0.9616	2.5815

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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