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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	-151.358680
Energy at 298.15K	-151.360954
HF Energy	-150.835249
Nuclear repulsion energy	36.720924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3808	3808
2	A	1435	1435
3	A	906	906
4	A	364	364
5	B	3807	3807
6	B	1323	1323

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.730	-0.057
O2	0.000	-0.730	-0.057
H3	0.798	0.889	0.459
H4	-0.798	-0.889	0.459

	O1	O2	H3	H4
O1		1.4594	0.9641	1.8770
O2	1.4594		1.8770	0.9641
H3	0.9641	1.8770		2.3891
H4	1.8770	0.9641	2.3891

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

using model chemistry: QCISD(TQ)/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	-151.357028
Energy at 298.15K
HF Energy	-150.833288
Nuclear repulsion energy	36.578097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3835	3835
2	A_g	1526	1526
3	A_g	904	904
4	A_u	314i	314i
5	B_u	3841	3841
6	B_u	1240	1240

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

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

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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