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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	-151.467342
Energy at 298.15K	-151.469609
HF Energy	-151.467342
Nuclear repulsion energy	36.495985

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	3652	3652	7.74	93.51	0.14	0.24
2	A	1388	1388	0.41	8.30	0.48	0.65
3	A	903	903	0.90	11.22	0.24	0.38
4	A	367	367	162.81	4.42	0.75	0.86
5	B	3652	3652	34.65	33.69	0.75	0.86
6	B	1278	1278	95.56	2.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.732	-0.059
O2	0.000	-0.732	-0.059
H3	0.803	0.900	0.469
H4	-0.803	-0.900	0.469

	O1	O2	H3	H4
O1		1.4645	0.9754	1.8938
O2	1.4645		1.8938	0.9754
H3	0.9754	1.8938		2.4120
H4	1.8938	0.9754	2.4120

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

using model chemistry: PBEPBEultrafine/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	-151.465771
Energy at 298.15K
HF Energy	-151.465771
Nuclear repulsion energy	36.337983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3692	3692	0.00
2	A_g	1485	1485	0.00
3	A_g	907	907	0.00
4	A_u	287i	287i	252.47
5	B_u	3700	3700	74.49
6	B_u	1203	1203	128.40

Atom	x (Å)	y (Å)
O1	0.000	0.738
O2	0.000	-0.738
H3	0.964	0.875
H4	-0.964	-0.875

	O1	O2	H3	H4
O1		1.4766	0.9737	1.8798
O2	1.4766		1.8798	0.9737
H3	0.9737	1.8798		2.6044
H4	1.8798	0.9737	2.6044

Number	Element	Mulliken
1	O	-0.223
2	O	-0.223
3	H	0.223
4	H	0.223

	x	y	z	Total
	0.000	0.000	1.760	1.760
CHELPG
AIM
ESP

	x	y	z
x	1.782	0.269	0.000
y	0.269	2.471	0.000
z	0.000	0.000	1.497

<r²>	18.869
(<r²>)^1/2	4.344

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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