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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	-151.244510
Energy at 298.15K	-151.246780
HF Energy	-150.798171
Nuclear repulsion energy	36.223370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3709	3623
2	A	1454	1420
3	A	884	864
4	A	319	312
5	B	3711	3626
6	B	1309	1278

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.742	-0.059
O2	0.000	-0.742	-0.059
H3	0.800	0.895	0.472
H4	-0.800	-0.895	0.472

	O1	O2	H3	H4
O1		1.4832	0.9725	1.8974
O2	1.4832		1.8974	0.9725
H3	0.9725	1.8974		2.4006
H4	1.8974	0.9725	2.4006

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

using model chemistry: MP4/aug-cc-pVDZ

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	-151.242682
Energy at 298.15K
HF Energy	-150.796016
Nuclear repulsion energy	36.067246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3725	3639
2	A_g	1536	1501
3	A_g	882	861
4	A_u	245i	239i
5	B_u	3737	3650
6	B_u	1242	1214

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

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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