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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	-151.374835
Energy at 298.15K	-151.377116
HF Energy	-150.838235
Nuclear repulsion energy	36.642251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3773	3648
2	A	1420	1373
3	A	896	867
4	A	375	363
5	B	3773	3648
6	B	1315	1271

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.731	-0.059
O2	0.000	-0.731	-0.059
H3	0.790	0.896	0.473
H4	-0.790	-0.896	0.473

	O1	O2	H3	H4
O1		1.4617	0.9667	1.8850
O2	1.4617		1.8850	0.9667
H3	0.9667	1.8850		2.3892
H4	1.8850	0.9667	2.3892

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

using model chemistry: QCISD(T)/aug-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	-151.373036
Energy at 298.15K
HF Energy	-150.836245
Nuclear repulsion energy	36.501722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3798	3672
2	A_g	1516	1466
3	A_g	894	864
4	A_u	309i	299i
5	B_u	3806	3680
6	B_u	1233	1192

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

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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