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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	-151.254835
Energy at 298.15K	-151.257136
HF Energy	-150.835381
Nuclear repulsion energy	37.103623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3901	3648	11.86
2	A	1489	1393	0.01
3	A	995	931	0.93
4	A	372	347	223.09
5	B	3900	3647	57.15
6	B	1333	1246	102.11

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.719	-0.053
O2	0.000	-0.719	-0.053
H3	0.818	0.890	0.421
H4	-0.818	-0.890	0.421

	O1	O2	H3	H4
O1		1.4390	0.9607	1.8667
O2	1.4390		1.8667	0.9607
H3	0.9607	1.8667		2.4177
H4	1.8667	0.9607	2.4177

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

using model chemistry: MP3/TZVP

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	-151.253497
Energy at 298.15K
HF Energy	-150.834071
Nuclear repulsion energy	36.976721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3921	3667	0.00
2	A_g	1561	1460	0.00
3	A_g	992	928	0.00
4	A_u	307i	287i	317.67
5	B_u	3927	3673	96.74
6	B_u	1270	1188	131.93

Atom	x (Å)	y (Å)
O1	0.000	0.724
O2	0.000	-0.724
H3	0.948	0.874
H4	-0.948	-0.874

	O1	O2	H3	H4
O1		1.4477	0.9600	1.8577
O2	1.4477		1.8577	0.9600
H3	0.9600	1.8577		2.5787
H4	1.8577	0.9600	2.5787

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

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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