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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	-151.457714
Energy at 298.15K	-151.459951
HF Energy	-151.457714
Nuclear repulsion energy	36.311322

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	3646	3605	7.13	92.93	0.17	0.30
2	A	1389	1373	0.02	10.53	0.62	0.76
3	A	890	880	1.21	13.62	0.26	0.41
4	A	343	339	211.29	4.12	0.75	0.86
5	B	3645	3604	39.48	34.98	0.75	0.86
6	B	1236	1223	93.91	2.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.737	-0.053
O2	0.000	-0.737	-0.053
H3	0.838	0.896	0.424
H4	-0.838	-0.896	0.424

	O1	O2	H3	H4
O1		1.4745	0.9773	1.8970
O2	1.4745		1.8970	0.9773
H3	0.9773	1.8970		2.4544
H4	1.8970	0.9773	2.4544

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

using model chemistry: PBEPBE/TZVP

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	-151.456672
Energy at 298.15K
HF Energy	-151.456672
Nuclear repulsion energy	36.178642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3678	3637	0.00
2	A_g	1469	1452	0.00
3	A_g	893	883	0.00
4	A_u	257i	254i	300.64
5	B_u	3685	3643	73.80
6	B_u	1184	1171	126.66

Atom	x (Å)	y (Å)
O1	0.000	0.742
O2	0.000	-0.742
H3	0.967	0.877
H4	-0.967	-0.877

	O1	O2	H3	H4
O1		1.4846	0.9761	1.8858
O2	1.4846		1.8858	0.9761
H3	0.9761	1.8858		2.6104
H4	1.8858	0.9761	2.6104

Number	Element	Mulliken
1	O	-0.281
2	O	-0.281
3	H	0.281
4	H	0.281

	x	y	z	Total
	0.000	0.000	1.733	1.733
CHELPG
AIM
ESP

	x	y	z
x	1.654	0.274	0.000
y	0.274	2.316	0.000
z	0.000	0.000	1.276

<r²>	19.038
(<r²>)^1/2	4.363

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

using model chemistry: PBEPBE/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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