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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	-151.151463
Energy at 298.15K	-151.153672
HF Energy	-150.759084
Nuclear repulsion energy	36.251144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3698	3547
2	A	1453	1394
3	A	879	843
4	A	322	308
5	B	3701	3550
6	B	1309	1256

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.740	-0.053
O2	0.000	-0.740	-0.053
H3	0.840	0.889	0.423
H4	-0.840	-0.889	0.423

	O1	O2	H3	H4
O1		1.4791	0.9770	1.8935
O2	1.4791		1.8935	0.9770
H3	0.9770	1.8935		2.4464
H4	1.8935	0.9770	2.4464

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

using model chemistry: QCISD(T)/6-31G*

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	-151.150503
Energy at 298.15K
HF Energy	-150.757362
Nuclear repulsion energy	36.094996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3718	3566
2	A_g	1536	1473
3	A_g	875	840
4	A_u	247i	237i
5	B_u	3729	3577
6	B_u	1242	1191

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

using model chemistry: QCISD(T)/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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