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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	-151.586995
Energy at 298.15K	-151.589253
HF Energy	-151.586995
Nuclear repulsion energy	36.657793

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	3747	3747	8.77	78.55	0.20	0.33
2	A	1444	1444	0.02	9.34	0.67	0.80
3	A	928	928	1.30	13.89	0.26	0.41
4	A	348	348	205.38	6.24	0.75	0.86
5	B	3747	3747	42.29	34.29	0.75	0.86
6	B	1291	1291	98.13	2.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.730	-0.053
O2	0.000	-0.730	-0.053
H3	0.825	0.892	0.427
H4	-0.825	-0.892	0.427

	O1	O2	H3	H4
O1		1.4598	0.9686	1.8819
O2	1.4598		1.8819	0.9686
H3	0.9686	1.8819		2.4298
H4	1.8819	0.9686	2.4298

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

using model chemistry: TPSSh/6-311G**

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	-151.585919
Energy at 298.15K
HF Energy	-151.585919
Nuclear repulsion energy	36.526077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3779	3779	0.00
2	A_g	1528	1528	0.00
3	A_g	930	930	0.00
4	A_u	263i	263i	303.79
5	B_u	3785	3785	79.02
6	B_u	1226	1226	129.77

Atom	x (Å)	y (Å)
O1	0.000	0.735
O2	0.000	-0.735
H3	0.958	0.873
H4	-0.958	-0.873

	O1	O2	H3	H4
O1		1.4696	0.9674	1.8711
O2	1.4696		1.8711	0.9674
H3	0.9674	1.8711		2.5911
H4	1.8711	0.9674	2.5911

Number	Element	Mulliken
1	O	-0.277
2	O	-0.277
3	H	0.277
4	H	0.277

	x	y	z	Total
	0.000	0.000	1.750	1.750
CHELPG
AIM
ESP

	x	y	z
x	1.479	0.324	0.000
y	0.324	2.150	0.000
z	0.000	0.000	1.039

<r²>	18.571
(<r²>)^1/2	4.309

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

using model chemistry: TPSSh/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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