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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	-149.483488
Energy at 298.15K	-149.485488
HF Energy	-149.483488
Nuclear repulsion energy	35.773675

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	3539	3539	32.45	66.20	0.21	0.35
2	A	1524	1524	0.35	17.62	0.63	0.78
3	A	1197	1197	0.01	5.63	0.29	0.45
4	A	160	160	86.45	10.21	0.75	0.86
5	B	3549	3549	80.98	20.33	0.75	0.86
6	B	1384	1384	28.92	3.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.734	-0.057
O2	0.000	-0.734	-0.057
H3	0.898	0.887	0.454
H4	-0.898	-0.887	0.454

	O1	O2	H3	H4
O1		1.4688	1.0449	1.9230
O2	1.4688		1.9230	1.0449
H3	1.0449	1.9230		2.5253
H4	1.9230	1.0449	2.5253

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

using model chemistry: TPSSh/STO-3G

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	-149.483474
Energy at 298.15K	-149.485440
HF Energy	-149.483474
Nuclear repulsion energy	35.702908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3591	3591	0.00
2	A_g	1671	1671	0.00
3	A_g	1217	1217	0.00
4	A_u	136	136	134.04
5	B_u	3619	3619	68.52
6	B_u	1301	1301	45.72

Atom	x (Å)	y (Å)
O1	0.000	0.739
O2	0.000	-0.739
H3	1.034	0.858
H4	-1.034	-0.858

	O1	O2	H3	H4
O1		1.4773	1.0413	1.9028
O2	1.4773		1.9028	1.0413
H3	1.0413	1.9028		2.6884
H4	1.9028	1.0413	2.6884

Number	Element	Mulliken
1	O	-0.162
2	O	-0.162
3	H	0.162
4	H	0.162

	x	y	z	Total
	0.000	0.000	1.228	1.228
CHELPG
AIM
ESP

	x	y	z
x	1.049	0.501	0.000
y	0.501	1.256	0.000
z	0.000	0.000	0.318

<r²>	18.311
(<r²>)^1/2	4.279

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

using model chemistry: TPSSh/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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