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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	-151.365828
Energy at 298.15K	-151.368144
HF Energy	-150.837348
Nuclear repulsion energy	37.166297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3667	14.36
2	A	1473	1397	0.22
3	A	978	927	0.88
4	A	387	367	171.82
5	B	3866	3666	52.63
6	B	1364	1293	105.35

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.712	-0.058
O2	0.000	-0.712	-0.058
H3	0.780	0.898	0.468
H4	-0.780	-0.898	0.468

	O1	O2	H3	H4
O1		1.4230	0.9587	1.8638
O2	1.4230		1.8638	0.9587
H3	0.9587	1.8638		2.3777
H4	1.8638	0.9587	2.3777

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

using model chemistry: CCSD=FULL/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	-151.364052
Energy at 298.15K
HF Energy	-150.835406
Nuclear repulsion energy	37.018007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3896	3694	0.00
2	A_g	1568	1486	0.00
3	A_g	976	925	0.00
4	A_u	317i	301i	270.43
5	B_u	3902	3700	99.51
6	B_u	1273	1207	133.65

Atom	x (Å)	y (Å)
O1	0.000	0.723
O2	0.000	-0.723
H3	0.947	0.870
H4	-0.947	-0.870

	O1	O2	H3	H4
O1		1.4468	0.9583	1.8534
O2	1.4468		1.8534	0.9583
H3	0.9583	1.8534		2.5717
H4	1.8534	0.9583	2.5717

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

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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