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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	-151.293584
Energy at 298.15K	-151.295843
HF Energy	-150.816128
Nuclear repulsion energy	36.781779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3854	3705
2	A	1458	1402
3	A	889	855
4	A	356	342
5	B	3851	3703
6	B	1300	1250

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.729	-0.053
O2	0.000	-0.729	-0.053
H3	0.824	0.882	0.421
H4	-0.824	-0.882	0.421

	O1	O2	H3	H4
O1		1.4574	0.9625	1.8702
O2	1.4574		1.8702	0.9625
H3	0.9625	1.8702		2.4141
H4	1.8702	0.9625	2.4141

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

using model chemistry: MP4=FULL/6-311G**

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	-151.292301
Energy at 298.15K
HF Energy	-150.814552
Nuclear repulsion energy	36.633149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3871	3722
2	A_g	1528	1469
3	A_g	884	850
4	A_u	301i	290i
5	B_u	3875	3726
6	B_u	1244	1196

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

using model chemistry: MP4=FULL/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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