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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	-151.194188
Energy at 298.15K	-151.196404
HF Energy	-150.782034
Nuclear repulsion energy	36.474335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3785	3607
2	A	1431	1364
3	A	861	821
4	A	326	311
5	B	3783	3605
6	B	1294	1233

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.735	-0.055
O2	0.000	-0.735	-0.055
H3	0.822	0.884	0.441
H4	-0.822	-0.884	0.441

	O1	O2	H3	H4
O1		1.4700	0.9713	1.8822
O2	1.4700		1.8822	0.9713
H3	0.9713	1.8822		2.4139
H4	1.8822	0.9713	2.4139

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

using model chemistry: QCISD(T)/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	-151.193105
Energy at 298.15K
HF Energy	-150.780455
Nuclear repulsion energy	36.312616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3806	3628
2	A_g	1516	1445
3	A_g	858	818
4	A_u	253i	241i
5	B_u	3813	3634
6	B_u	1223	1165

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

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

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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