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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	-151.359038
Energy at 298.15K	-151.361311
HF Energy	-150.835314
Nuclear repulsion energy	36.734794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3807	3612
2	A	1434	1361
3	A	910	864
4	A	363	344
5	B	3806	3610
6	B	1322	1254

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.729	-0.058
O2	0.000	-0.729	-0.058
H3	0.797	0.889	0.461
H4	-0.797	-0.889	0.461

	O1	O2	H3	H4
O1		1.4585	0.9642	1.8768
O2	1.4585		1.8768	0.9642
H3	0.9642	1.8768		2.3876
H4	1.8768	0.9642	2.3876

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

using model chemistry: QCISD(T)/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	-151.357359
Energy at 298.15K
HF Energy	-150.833337
Nuclear repulsion energy	36.590123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3833	3636
2	A_g	1527	1448
3	A_g	908	862
4	A_u	315i	299i
5	B_u	3839	3642
6	B_u	1240	1176

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

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

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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