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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	-151.130127
Energy at 298.15K	-151.132367
HF Energy	-150.760044
Nuclear repulsion energy	36.451542

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	3738	3525	10.10	79.62	0.22	0.36
2	A	1464	1381	0.35	8.47	0.64	0.78
3	A	929	876	1.63	5.20	0.21	0.35
4	A	337	318	229.11	6.26	0.75	0.86
5	B	3740	3527	51.85	32.55	0.75	0.86
6	B	1322	1247	139.32	2.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.734	-0.053
O2	0.000	-0.734	-0.053
H3	0.841	0.881	0.421
H4	-0.841	-0.881	0.421

	O1	O2	H3	H4
O1		1.4689	0.9757	1.8815
O2	1.4689		1.8815	0.9757
H3	0.9757	1.8815		2.4353
H4	1.8815	0.9757	2.4353

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

using model chemistry: MP2/6-31G*

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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	hartrees
Energy at 0K	-151.129171
Energy at 298.15K
HF Energy	-150.758386
Nuclear repulsion energy	36.309695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3754	3540	0.00
2	A_g	1544	1456	0.00
3	A_g	929	876	0.00
4	A_u	250i	236i	326.70
5	B_u	3765	3550	86.44
6	B_u	1257	1185	169.39

Atom	x (Å)	y (Å)
O1	0.000	0.740
O2	0.000	-0.740
H3	0.965	0.871
H4	-0.965	-0.871

	O1	O2	H3	H4
O1		1.4804	0.9739	1.8783
O2	1.4804		1.8783	0.9739
H3	0.9739	1.8783		2.6002
H4	1.8783	0.9739	2.6002

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

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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