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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	-150.847957
Energy at 298.15K	-150.850325
HF Energy	-150.847957
Nuclear repulsion energy	38.240450

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	4142	3755	27.92	78.23	0.14	0.25
2	A	1610	1459	0.32	3.56	0.63	0.77
3	A	1161	1053	0.97	27.25	0.27	0.43
4	A	407	369	201.33	2.96	0.75	0.86
5	B	4142	3754	94.43	27.59	0.75	0.86
6	B	1489	1350	104.55	1.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.693	-0.057
O2	0.000	-0.693	-0.057
H3	0.762	0.905	0.454
H4	-0.762	-0.905	0.454

	O1	O2	H3	H4
O1		1.3863	0.9416	1.8426
O2	1.3863		1.8426	0.9416
H3	0.9416	1.8426		2.3659
H4	1.8426	0.9416	2.3659

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

using model chemistry: HF/Def2TZVPP

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	-150.846160
Energy at 298.15K
HF Energy	-150.846160
Nuclear repulsion energy	38.106719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4163	3773	0.00
2	A_g	1705	1545	0.00
3	A_g	1157	1049	0.00
4	A_u	318i	288i	311.14
5	B_u	4172	3781	168.15
6	B_u	1380	1251	134.38

Atom	x (Å)	y (Å)
O1	0.000	0.706
O2	0.000	-0.706
H3	0.925	0.886
H4	-0.925	-0.886

	O1	O2	H3	H4
O1		1.4125	0.9419	1.8411
O2	1.4125		1.8411	0.9419
H3	0.9419	1.8411		2.5610
H4	1.8411	0.9419	2.5610

Number	Element	Mulliken
1	O	-0.238
2	O	-0.238
3	H	0.238
4	H	0.238

	x	y	z	Total
	0.000	0.000	1.895	1.895
CHELPG
AIM
ESP

	x	y	z
x	1.494	0.263	0.000
y	0.263	2.316	0.000
z	0.000	0.000	1.279

<r²>	17.645
(<r²>)^1/2	4.201

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

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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