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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	-151.195965
Energy at 298.15K	-151.198213
HF Energy	-150.777800
Nuclear repulsion energy	36.218134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3814	3814
2	A	1431	1431
3	A	851	851
4	A	362	362
5	B	3814	3814
6	B	1283	1283

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.743	-0.052
O2	0.000	-0.743	-0.052
H3	0.835	0.894	0.417
H4	-0.835	-0.894	0.417

	O1	O2	H3	H4
O1		1.4850	0.9697	1.8965
O2	1.4850		1.8965	0.9697
H3	0.9697	1.8965		2.4472
H4	1.8965	0.9697	2.4472

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

using model chemistry: QCISD(TQ)=FULL/6-31+G**

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	-151.194692
Energy at 298.15K
HF Energy	-150.776133
Nuclear repulsion energy	36.084357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3833	3833
2	A_g	1505	1505
3	A_g	845	845
4	A_u	304i	304i
5	B_u	3840	3840
6	B_u	1219	1219

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

using model chemistry: QCISD(TQ)=FULL/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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