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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	-151.336034
Energy at 298.15K	-151.338360
HF Energy	-150.837727
Nuclear repulsion energy	37.258997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3902	3687	16.54
2	A	1485	1403	0.22
3	A	1008	952	0.79
4	A	390	369	172.88
5	B	3900	3685	60.83
6	B	1377	1301	110.48

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.716	-0.058
O2	0.000	-0.716	-0.058
H3	0.783	0.892	0.465
H4	-0.783	-0.892	0.465

	O1	O2	H3	H4
O1		1.4316	0.9582	1.8635
O2	1.4316		1.8635	0.9582
H3	0.9582	1.8635		2.3739
H4	1.8635	0.9582	2.3739

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

using model chemistry: MP3/cc-pVTZ

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	-151.334185
Energy at 298.15K
HF Energy	-150.835809
Nuclear repulsion energy	37.118696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3929	3712	0.00
2	A_g	1579	1492	0.00
3	A_g	1006	950	0.00
4	A_u	323i	305i	273.17
5	B_u	3935	3718	112.61
6	B_u	1283	1212	138.77

Atom	x (Å)	y (Å)
O1	0.000	0.721
O2	0.000	-0.721
H3	0.945	0.870
H4	-0.945	-0.870

	O1	O2	H3	H4
O1		1.4417	0.9570	1.8508
O2	1.4417		1.8508	0.9570
H3	0.9570	1.8508		2.5698
H4	1.8508	0.9570	2.5698

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

using model chemistry: MP3/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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