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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	-150.804871
Energy at 298.15K	-150.807256
HF Energy	-150.804871
Nuclear repulsion energy	38.143875

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	4140	3770	28.01	89.19	0.11	0.20
2	A	1608	1464	0.40	3.23	0.41	0.58
3	A	1139	1037	0.82	27.38	0.25	0.41
4	A	425	387	193.58	1.55	0.75	0.86
5	B	4139	3769	94.41	24.65	0.75	0.86
6	B	1491	1358	105.37	0.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.695	-0.058
O2	0.000	-0.695	-0.058
H3	0.761	0.904	0.463
H4	-0.761	-0.904	0.463

	O1	O2	H3	H4
O1		1.3894	0.9453	1.8454
O2	1.3894		1.8454	0.9453
H3	0.9453	1.8454		2.3629
H4	1.8454	0.9453	2.3629

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

using model chemistry: HF/aug-cc-pVDZ

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	-150.802951
Energy at 298.15K
HF Energy	-150.802951
Nuclear repulsion energy	38.009547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4162	3790	0.00
2	A_g	1714	1561	0.00
3	A_g	1135	1034	0.00
4	A_u	313i	285i	300.24
5	B_u	4172	3799	165.71
6	B_u	1384	1260	135.33

Atom	x (Å)	y (Å)
O1	0.000	0.699
O2	0.000	-0.699
H3	0.926	0.883
H4	-0.926	-0.883

	O1	O2	H3	H4
O1		1.3983	0.9444	1.8337
O2	1.3983		1.8337	0.9444
H3	0.9444	1.8337		2.5600
H4	1.8337	0.9444	2.5600

Number	Element	Mulliken
1	O	-0.216
2	O	-0.216
3	H	0.216
4	H	0.216

	x	y	z	Total
	0.000	0.000	1.897	1.897
CHELPG
AIM
ESP

	x	y	z
x	1.703	0.242	0.000
y	0.242	2.531	0.000
z	0.000	0.000	1.547

<r²>	17.784
(<r²>)^1/2	4.217

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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