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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	-151.596242
Energy at 298.15K	-151.598507
HF Energy	-151.596242
Nuclear repulsion energy	36.093111

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	3625	3605	9.60	97.18	0.13	0.22
2	A	1375	1368	0.40	8.07	0.35	0.52
3	A	859	855	0.64	13.65	0.22	0.36
4	A	375	373	159.58	0.91	0.71	0.83
5	B	3624	3604	41.69	31.84	0.75	0.86
6	B	1267	1260	94.48	1.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.743	-0.059
O2	0.000	-0.743	-0.059
H3	0.804	0.908	0.472
H4	-0.804	-0.908	0.472

	O1	O2	H3	H4
O1		1.4866	0.9772	1.9119
O2	1.4866		1.9119	0.9772
H3	0.9772	1.9119		2.4258
H4	1.9119	0.9772	2.4258

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	-151.594625
Energy at 298.15K
HF Energy	-151.594625
Nuclear repulsion energy	35.945782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3661	3641	0.00
2	A_g	1477	1468	0.00
3	A_g	862	857	0.00
4	A_u	290i	288i	242.03
5	B_u	3668	3648	81.60
6	B_u	1194	1187	126.42

Atom	x (Å)	y (Å)
O1	0.000	0.749
O2	0.000	-0.749
H3	0.966	0.887
H4	-0.966	-0.887

	O1	O2	H3	H4
O1		1.4980	0.9756	1.8996
O2	1.4980		1.8996	0.9756
H3	0.9756	1.8996		2.6223
H4	1.8996	0.9756	2.6223

Number	Element	Mulliken
1	O	-0.269
2	O	-0.269
3	H	0.269
4	H	0.269

	x	y	z	Total
	0.000	0.000	1.726	1.726
CHELPG
AIM
ESP

	x	y	z
x	2.038	0.238	0.000
y	0.238	2.813	0.000
z	0.000	0.000	1.891

<r²>	19.348
(<r²>)^1/2	4.399

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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