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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	-151.606607
Energy at 298.15K	-151.608856
HF Energy	-151.606607
Nuclear repulsion energy	36.566420

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	3737	3601	8.47	93.69	0.18	0.30
2	A	1433	1381	0.01	9.43	0.65	0.79
3	A	929	895	1.16	16.77	0.26	0.42
4	A	341	329	220.17	3.87	0.75	0.86
5	B	3737	3601	45.96	34.55	0.75	0.86
6	B	1274	1228	94.80	2.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.732	-0.052
O2	0.000	-0.732	-0.052
H3	0.834	0.895	0.417
H4	-0.834	-0.895	0.417

	O1	O2	H3	H4
O1		1.4639	0.9701	1.8869
O2	1.4639		1.8869	0.9701
H3	0.9701	1.8869		2.4456
H4	1.8869	0.9701	2.4456

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

using model chemistry: TPSSh/TZVP

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	-151.605612
Energy at 298.15K
HF Energy	-151.605612
Nuclear repulsion energy	36.444805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3767	3630	0.00
2	A_g	1512	1457	0.00
3	A_g	931	897	0.00
4	A_u	253i	244i	310.27
5	B_u	3774	3637	81.95
6	B_u	1216	1172	125.54

Atom	x (Å)	y (Å)
O1	0.000	0.737
O2	0.000	-0.737
H3	0.959	0.876
H4	-0.959	-0.876

	O1	O2	H3	H4
O1		1.4730	0.9690	1.8765
O2	1.4730		1.8765	0.9690
H3	0.9690	1.8765		2.5982
H4	1.8765	0.9690	2.5982

Number	Element	Mulliken
1	O	-0.287
2	O	-0.287
3	H	0.287
4	H	0.287

	x	y	z	Total
	0.000	0.000	1.733	1.733
CHELPG
AIM
ESP

	x	y	z
x	1.606	0.282	0.000
y	0.282	2.329	0.000
z	0.000	0.000	1.232

<r²>	18.800
(<r²>)^1/2	4.336

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

using model chemistry: TPSSh/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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