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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	-151.400640
Energy at 298.15K	-151.402922
HF Energy	-151.400640
Nuclear repulsion energy	36.588099

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	3641	3603	4.97	82.40	0.15	0.27
2	A	1397	1382	0.46	9.17	0.51	0.68
3	A	917	908	1.02	7.54	0.24	0.39
4	A	377	373	141.88	5.73	0.75	0.86
5	B	3641	3604	22.55	35.91	0.75	0.86
6	B	1300	1287	97.73	2.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.730	-0.061
O2	0.000	-0.730	-0.061
H3	0.793	0.894	0.485
H4	-0.793	-0.894	0.485

	O1	O2	H3	H4
O1		1.4590	0.9767	1.8877
O2	1.4590		1.8877	0.9767
H3	0.9767	1.8877		2.3907
H4	1.8877	0.9767	2.3907

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-151.398936
Energy at 298.15K
HF Energy	-151.398936
Nuclear repulsion energy	36.406254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3683	3645	0.00
2	A_g	1511	1496	0.00
3	A_g	927	918	0.00
4	A_u	286i	283i	230.25
5	B_u	3694	3656	58.31
6	B_u	1223	1210	130.09

Atom	x (Å)	y (Å)
O1	0.000	0.736
O2	0.000	-0.736
H3	0.966	0.869
H4	-0.966	-0.869

	O1	O2	H3	H4
O1		1.4726	0.9749	1.8736
O2	1.4726		1.8736	0.9749
H3	0.9749	1.8736		2.5987
H4	1.8736	0.9749	2.5987

Number	Element	Mulliken
1	O	-0.314
2	O	-0.314
3	H	0.314
4	H	0.314

	x	y	z	Total
	0.000	0.000	1.732	1.732
CHELPG
AIM
ESP

	x	y	z
x	1.590	0.310	0.000
y	0.310	2.198	0.000
z	0.000	0.000	1.277

<r²>	18.494
(<r²>)^1/2	4.300

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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