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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	-151.497496
Energy at 298.15K	-151.499817
HF Energy	-151.497496
Nuclear repulsion energy	37.169009

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	3793	3647	10.26	78.46	0.15	0.27
2	A	1461	1405	0.40	6.97	0.54	0.70
3	A	992	954	1.03	9.64	0.24	0.39
4	A	393	378	157.23	4.79	0.75	0.86
5	B	3794	3647	39.14	33.48	0.75	0.86
6	B	1362	1309	105.59	2.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.716	-0.060
O2	0.000	-0.716	-0.060
H3	0.781	0.895	0.478
H4	-0.781	-0.895	0.478

	O1	O2	H3	H4
O1		1.4322	0.9654	1.8695
O2	1.4322		1.8695	0.9654
H3	0.9654	1.8695		2.3760
H4	1.8695	0.9654	2.3760

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

using model chemistry: B3PW91/6-31G(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	-151.495666
Energy at 298.15K
HF Energy	-151.495666
Nuclear repulsion energy	36.995467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3833	3685	0.00
2	A_g	1568	1507	0.00
3	A_g	997	959	0.00
4	A_u	302i	290i	253.87
5	B_u	3843	3695	87.10
6	B_u	1272	1223	137.50

Atom	x (Å)	y (Å)
O1	0.000	0.722
O2	0.000	-0.722
H3	0.952	0.871
H4	-0.952	-0.871

	O1	O2	H3	H4
O1		1.4446	0.9638	1.8564
O2	1.4446		1.8564	0.9638
H3	0.9638	1.8564		2.5814
H4	1.8564	0.9638	2.5814

Number	Element	Mulliken
1	O	-0.333
2	O	-0.333
3	H	0.333
4	H	0.333

	x	y	z	Total
	0.000	0.000	1.794	1.794
CHELPG
AIM
ESP

	x	y	z
x	1.517	0.296	0.000
y	0.296	2.157	0.000
z	0.000	0.000	1.237

<r²>	18.090
(<r²>)^1/2	4.253

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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