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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	-151.176724
Energy at 298.15K	-151.179034
HF Energy	-150.781117
Nuclear repulsion energy	36.838734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3909	3641	13.77
2	A	1487	1385	0.04
3	A	969	903	1.01
4	A	388	361	228.65
5	B	3909	3641	69.55
6	B	1346	1254	111.35

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.718	-0.056
O2	0.000	-0.718	-0.056
H3	0.796	0.918	0.448
H4	-0.796	-0.918	0.448

	O1	O2	H3	H4
O1		1.4351	0.9634	1.8876
O2	1.4351		1.8876	0.9634
H3	0.9634	1.8876		2.4300
H4	1.8876	0.9634	2.4300

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

using model chemistry: MP3=FULL/6-31+G**

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	-151.175224
Energy at 298.15K
HF Energy	-150.779474
Nuclear repulsion energy	36.693471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3930	3661	0.00
2	A_g	1565	1458	0.00
3	A_g	962	896	0.00
4	A_u	315i	294i	322.43
5	B_u	3937	3667	111.90
6	B_u	1268	1181	144.67

Atom	x (Å)	y (Å)
O1	0.000	0.731
O2	0.000	-0.731
H3	0.952	0.879
H4	-0.952	-0.879

	O1	O2	H3	H4
O1		1.4616	0.9631	1.8701
O2	1.4616		1.8701	0.9631
H3	0.9631	1.8701		2.5910
H4	1.8701	0.9631	2.5910

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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