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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	-151.575325
Energy at 298.15K	-151.577622
HF Energy	-151.575325
Nuclear repulsion energy	36.636837

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	3709	3587	9.06	112.33	0.11	0.19
2	A	1423	1376	0.56	7.55	0.30	0.47
3	A	929	898	0.60	13.92	0.20	0.34
4	A	383	370	156.93	1.64	0.74	0.85
5	B	3708	3587	40.39	30.27	0.75	0.86
6	B	1312	1269	95.33	1.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.729	-0.059
O2	0.000	-0.729	-0.059
H3	0.796	0.900	0.474
H4	-0.796	-0.900	0.474

	O1	O2	H3	H4
O1		1.4575	0.9733	1.8899
O2	1.4575		1.8899	0.9733
H3	0.9733	1.8899		2.4036
H4	1.8899	0.9733	2.4036

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	-151.573703
Energy at 298.15K
HF Energy	-151.573703
Nuclear repulsion energy	36.496520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3747	3625	0.00
2	A_g	1530	1480	0.00
3	A_g	932	902	0.00
4	A_u	277i	268i	242.82
5	B_u	3757	3634	81.17
6	B_u	1232	1192	123.77

Atom	x (Å)	y (Å)
O1	0.000	0.734
O2	0.000	-0.734
H3	0.961	0.878
H4	-0.961	-0.878

	O1	O2	H3	H4
O1		1.4682	0.9716	1.8766
O2	1.4682		1.8766	0.9716
H3	0.9716	1.8766		2.6030
H4	1.8766	0.9716	2.6030

Number	Element	Mulliken
1	O	-0.201
2	O	-0.201
3	H	0.201
4	H	0.201

	x	y	z	Total
	0.000	0.000	1.742	1.742
CHELPG
AIM
ESP

	x	y	z
x	2.060	0.254	0.000
y	0.254	2.812	0.000
z	0.000	0.000	1.883

<r²>	18.845
(<r²>)^1/2	4.341

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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