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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	-151.350053
Energy at 298.15K	-151.352383
HF Energy	-150.840703
Nuclear repulsion energy	37.153165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3847	3682	16.00
2	A	1470	1407	0.30
3	A	991	948	0.48
4	A	398	381	165.55
5	B	3847	3681	59.37
6	B	1367	1309	107.09

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.717	-0.059
O2	0.000	-0.717	-0.059
H3	0.781	0.898	0.473
H4	-0.781	-0.898	0.473

	O1	O2	H3	H4
O1		1.4349	0.9617	1.8714
O2	1.4349		1.8714	0.9617
H3	0.9617	1.8714		2.3798
H4	1.8714	0.9617	2.3798

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

using model chemistry: CCD/aug-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	-151.348128
Energy at 298.15K
HF Energy	-150.838724
Nuclear repulsion energy	37.009059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3871	3705	0.00
2	A_g	1565	1497	0.00
3	A_g	988	946	0.00
4	A_u	318i	304i	255.56
5	B_u	3880	3713	107.64
6	B_u	1275	1220	134.58

Atom	x (Å)	y (Å)
O1	0.000	0.723
O2	0.000	-0.723
H3	0.948	0.876
H4	-0.948	-0.876

	O1	O2	H3	H4
O1		1.4451	0.9607	1.8589
O2	1.4451		1.8589	0.9607
H3	0.9607	1.8589		2.5823
H4	1.8589	0.9607	2.5823

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

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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