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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	-151.464093
Energy at 298.15K	-151.466324
HF Energy	-151.464093
Nuclear repulsion energy	36.392849

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	3675	3675	3.58	94.52	0.18	0.30
2	A	1410	1410	0.48	10.65	0.61	0.76
3	A	890	890	1.57	9.80	0.26	0.42
4	A	339	339	185.54	7.73	0.75	0.86
5	B	3675	3675	22.54	37.60	0.75	0.86
6	B	1279	1279	104.05	2.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.736	-0.055
O2	0.000	-0.736	-0.055
H3	0.825	0.889	0.441
H4	-0.825	-0.889	0.441

	O1	O2	H3	H4
O1		1.4720	0.9749	1.8891
O2	1.4720		1.8891	0.9749
H3	0.9749	1.8891		2.4259
H4	1.8891	0.9749	2.4259

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

using model chemistry: B97D3/6-31G**

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	-151.462989
Energy at 298.15K
HF Energy	-151.462989
Nuclear repulsion energy	36.233268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3713	3713	0.00
2	A_g	1507	1507	0.00
3	A_g	896	896	0.00
4	A_u	247i	247i	281.07
5	B_u	3722	3722	51.52
6	B_u	1218	1218	135.12

Atom	x (Å)	y (Å)
O1	0.000	0.742
O2	0.000	-0.742
H3	0.965	0.868
H4	-0.965	-0.868

	O1	O2	H3	H4
O1		1.4839	0.9735	1.8775
O2	1.4839		1.8775	0.9735
H3	0.9735	1.8775		2.5968
H4	1.8775	0.9735	2.5968

Number	Element	Mulliken
1	O	-0.335
2	O	-0.335
3	H	0.335
4	H	0.335

	x	y	z	Total
	0.000	0.000	1.739	1.739
CHELPG
AIM
ESP

	x	y	z
x	1.450	0.332	0.000
y	0.332	2.084	0.000
z	0.000	0.000	0.971

<r²>	18.630
(<r²>)^1/2	4.316

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

using model chemistry: B97D3/6-31G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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