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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	-32.442165
Energy at 298.15K	-32.444527
HF Energy	-32.442165
Nuclear repulsion energy	23.902864

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	4138	3716	23.64	92.97	0.18	0.31
2	A	1627	1461	0.54	7.32	0.75	0.85
3	A	1164	1046	1.56	32.47	0.29	0.45
4	A	405	364	245.09	8.86	0.75	0.86
5	B	4139	3717	84.89	40.47	0.75	0.86
6	B	1479	1329	96.88	2.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.701	-0.055
O2	0.000	-0.701	-0.055
H3	0.789	0.904	0.440
H4	-0.789	-0.904	0.440

	O1	O2	H3	H4
O1		1.4013	0.9529	1.8551
O2	1.4013		1.8551	0.9529
H3	0.9529	1.8551		2.3991
H4	1.8551	0.9529	2.3991

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

using model chemistry: HF/CEP-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	-32.440580
Energy at 298.15K
HF Energy	-32.440580
Nuclear repulsion energy	23.828649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4156	3732	0.00
2	A_g	1718	1542	0.00
3	A_g	1158	1040	0.00
4	A_u	305i	274i	387.95
5	B_u	4166	3741	156.15
6	B_u	1373	1233	132.76

Atom	x (Å)	y (Å)
O1	0.000	0.705
O2	0.000	-0.705
H3	0.935	0.884
H4	-0.935	-0.884

	O1	O2	H3	H4
O1		1.4100	0.9524	1.8437
O2	1.4100		1.8437	0.9524
H3	0.9524	1.8437		2.5737
H4	1.8437	0.9524	2.5737

Number	Element	Mulliken
1	O	-0.425
2	O	-0.425
3	H	0.425
4	H	0.425

	x	y	z	Total
	0.000	0.000	2.027	2.027
CHELPG
AIM
ESP

	x	y	z
x	1.287	0.327	0.000
y	0.327	2.219	0.000
z	0.000	0.000	0.847

<r²>	15.941
(<r²>)^1/2	3.993

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

using model chemistry: HF/CEP-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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