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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	-151.134918
Energy at 298.15K	-151.137160
HF Energy	-150.760125
Nuclear repulsion energy	36.466019

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	3522	10.17	79.54	0.22	0.36
2	A	1465	1380	0.35	8.45	0.64	0.78
3	A	929	875	1.65	5.23	0.21	0.35
4	A	338	318	229.17	6.25	0.75	0.86
5	B	3741	3525	52.07	32.54	0.75	0.86
6	B	1324	1247	139.30	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	0.840	0.881	0.421
H4	-0.840	-0.881	0.421

	O1	O2	H3	H4
O1		1.4681	0.9755	1.8811
O2	1.4681		1.8811	0.9755
H3	0.9755	1.8811		2.4349
H4	1.8811	0.9755	2.4349

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

using model chemistry: MP2=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	-151.133957
Energy at 298.15K
HF Energy	-150.758448
Nuclear repulsion energy	36.320526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3755	3538	0.00
2	A_g	1545	1456	0.00
3	A_g	929	875	0.00
4	A_u	250i	236i	327.01
5	B_u	3766	3548	86.90
6	B_u	1257	1185	169.48

Atom	x (Å)	y (Å)
O1	0.000	0.739
O2	0.000	-0.739
H3	0.967	0.862
H4	-0.967	-0.862

	O1	O2	H3	H4
O1		1.4785	0.9751	1.8706
O2	1.4785		1.8706	0.9751
H3	0.9751	1.8706		2.5911
H4	1.8706	0.9751	2.5911

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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