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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	-151.318426
Energy at 298.15K	-151.320337
HF Energy	-151.227212
Nuclear repulsion energy	35.093954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3608	3608	0.00	140.85	0.36	0.53
2	A	1473	1473	0.00	11.50	0.72	0.84
3	A	838	838	0.00	13.65	0.25	0.40
4	A	126	126	428.72	0.00	0.74	0.85
5	B	3624	3624	43.84	0.00	0.75	0.86
6	B	1147	1147	157.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.773	0.000
O2	0.000	-0.773	0.000
H3	0.975	0.900	-0.000
H4	-0.975	-0.900	-0.000

	O1	O2	H3	H4
O1		1.5460	0.9829	1.9361
O2	1.5460		1.9361	0.9829
H3	0.9829	1.9361		2.6531
H4	1.9361	0.9829	2.6531

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

using model chemistry: B2PLYP=FULL/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	-151.318424
Energy at 298.15K	-151.320339
HF Energy	-151.227214
Nuclear repulsion energy	35.095805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3609	3609	0.00
2	A_g	1473	1473	0.00
3	A_g	838	838	0.00
4	A_u	128	128	428.72
5	B_u	3625	3625	43.83
6	B_u	1148	1148	157.01

	O1	O2	H3	H4
O1		1.5458	0.9829	1.9360
O2	1.5458		1.9360	0.9829
H3	0.9829	1.9360		2.6531
H4	1.9360	0.9829	2.6531

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

using model chemistry: B2PLYP=FULL/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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