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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	-151.269888
Energy at 298.15K	-151.272211
HF Energy	-150.786013
Nuclear repulsion energy	37.117263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3855	3630	12.88
2	A	1481	1395	0.28
3	A	961	905	0.93
4	A	399	376	165.60
5	B	3856	3630	46.60
6	B	1381	1301	114.03

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.712	-0.059
O2	0.000	-0.712	-0.059
H3	0.776	0.897	0.475
H4	-0.776	-0.897	0.475

	O1	O2	H3	H4
O1		1.4236	0.9603	1.8643
O2	1.4236		1.8643	0.9603
H3	0.9603	1.8643		2.3721
H4	1.8643	0.9603	2.3721

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

using model chemistry: CCSD=FULL/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	-151.268054
Energy at 298.15K
HF Energy	-150.783860
Nuclear repulsion energy	36.954125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3886	3659	0.00
2	A_g	1585	1492	0.00
3	A_g	960	904	0.00
4	A_u	306i	288i	263.81
5	B_u	3895	3668	92.30
6	B_u	1287	1212	144.08

Atom	x (Å)	y (Å)
O1	0.000	0.725
O2	0.000	-0.725
H3	0.949	0.870
H4	-0.949	-0.870

	O1	O2	H3	H4
O1		1.4494	0.9601	1.8555
O2	1.4494		1.8555	0.9601
H3	0.9601	1.8555		2.5746
H4	1.8555	0.9601	2.5746

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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