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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	-151.248115
Energy at 298.15K	-151.250392
HF Energy	-150.798614
Nuclear repulsion energy	36.280614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3752	3639
2	A	1408	1366
3	A	842	817
4	A	387	375
5	B	3752	3640
6	B	1301	1262

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.740	-0.059
O2	0.000	-0.740	-0.059
H3	0.797	0.897	0.473
H4	-0.797	-0.897	0.473

	O1	O2	H3	H4
O1		1.4801	0.9714	1.8975
O2	1.4801		1.8975	0.9714
H3	0.9714	1.8975		2.4011
H4	1.8975	0.9714	2.4011

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

using model chemistry: QCISD(T)=FULL/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	-151.246245
Energy at 298.15K
HF Energy	-150.796495
Nuclear repulsion energy	36.124971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3776	3663
2	A_g	1513	1467
3	A_g	837	812
4	A_u	309i	300i
5	B_u	3785	3672
6	B_u	1223	1186

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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