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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	-151.550665
Energy at 298.15K	-151.552911
HF Energy	-151.550665
Nuclear repulsion energy	36.726494

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	3711	3600	9.30	86.43	0.19	0.32
2	A	1438	1395	0.26	7.60	0.65	0.79
3	A	946	918	1.38	12.52	0.26	0.41
4	A	334	324	181.52	7.07	0.75	0.86
5	B	3709	3598	44.92	36.09	0.75	0.86
6	B	1298	1259	96.91	2.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.726	-0.055
O2	0.000	-0.726	-0.055
H3	0.821	0.893	0.440
H4	-0.821	-0.893	0.440

	O1	O2	H3	H4
O1		1.4529	0.9733	1.8822
O2	1.4529		1.8822	0.9733
H3	0.9733	1.8822		2.4265
H4	1.8822	0.9733	2.4265

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

using model chemistry: B3LYPultrafine/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	-151.549620
Energy at 298.15K
HF Energy	-151.549620
Nuclear repulsion energy	36.591485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3745	3632	0.00
2	A_g	1524	1478	0.00
3	A_g	951	922	0.00
4	A_u	247i	240i	276.97
5	B_u	3753	3640	87.89
6	B_u	1225	1188	124.19

Atom	x (Å)	y (Å)
O1	0.000	0.732
O2	0.000	-0.732
H3	0.962	0.870
H4	-0.962	-0.870

	O1	O2	H3	H4
O1		1.4635	0.9717	1.8681
O2	1.4635		1.8681	0.9717
H3	0.9717	1.8681		2.5935
H4	1.8681	0.9717	2.5935

Number	Element	Mulliken
1	O	-0.180
2	O	-0.180
3	H	0.180
4	H	0.180

	x	y	z	Total
	0.000	0.000	1.720	1.720
CHELPG
AIM
ESP

	x	y	z
x	1.350	0.343	0.000
y	0.343	2.055	0.000
z	0.000	0.000	0.901

<r²>	18.382
(<r²>)^1/2	4.287

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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