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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	-151.521247
Energy at 298.15K	-151.523538
HF Energy	-151.355581
Nuclear repulsion energy	36.767299

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	3777	3629	14.25	107.32	0.10	0.17
2	A	1431	1375	0.41	6.42	0.27	0.42
3	A	930	894	0.53	14.22	0.18	0.31
4	A	376	361	165.16	1.18	0.75	0.86
5	B	3776	3629	58.53	25.94	0.75	0.86
6	B	1320	1269	101.45	0.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.727	-0.058
O2	0.000	-0.727	-0.058
H3	0.794	0.899	0.464
H4	-0.794	-0.899	0.464

	O1	O2	H3	H4
O1		1.4545	0.9657	1.8836
O2	1.4545		1.8836	0.9657
H3	0.9657	1.8836		2.3990
H4	1.8836	0.9657	2.3990

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

using model chemistry: B2PLYP/aug-cc-pVTZ

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	-151.519632
Energy at 298.15K
HF Energy	-151.353811
Nuclear repulsion energy	36.628270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3802	3654	0.00
2	A_g	1524	1464	0.00
3	A_g	930	894	0.00
4	A_u	299i	287i	249.68
5	B_u	3810	3662	104.44
6	B_u	1239	1191	128.87

Atom	x (Å)	y (Å)
O1	0.000	0.732
O2	0.000	-0.732
H3	0.954	0.877
H4	-0.954	-0.877

	O1	O2	H3	H4
O1		1.4647	0.9647	1.8710
O2	1.4647		1.8710	0.9647
H3	0.9647	1.8710		2.5917
H4	1.8710	0.9647	2.5917

Number	Element	Mulliken
1	O	-0.242
2	O	-0.242
3	H	0.242
4	H	0.242

	x	y	z	Total
	0.000	0.000	1.736	1.736
CHELPG
AIM
ESP

	x	y	z
x	2.062	0.241	0.000
y	0.241	2.834	0.000
z	0.000	0.000	1.908

<r²>	18.814
(<r²>)^1/2	4.338

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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