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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	-151.435444
Energy at 298.15K	-151.437250
HF Energy	-151.435444
Nuclear repulsion energy	35.687714

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	3669	3499	0.00	136.77	0.35	0.51
2	A	1512	1442	0.00	10.61	0.74	0.85
3	A	908	866	0.00	17.81	0.27	0.42
4	A	54	51	441.83	0.00	0.74	0.85
5	B	3686	3515	58.57	0.00	0.75	0.86
6	B	1175	1120	152.12	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.756	0.000
O2	0.000	-0.756	0.000
H3	0.968	0.898	-0.001
H4	-0.968	-0.898	-0.001

	O1	O2	H3	H4
O1		1.5112	0.9781	1.9159
O2	1.5112		1.9159	0.9781
H3	0.9781	1.9159		2.6403
H4	1.9159	0.9781	2.6403

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

using model chemistry: B1B95/6-31G

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	-151.435440
Energy at 298.15K	-151.437295
HF Energy	-151.435440
Nuclear repulsion energy	35.687949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3673	3503	0.00
2	A_g	1513	1443	0.00
3	A_g	908	866	0.00
4	A_u	80	76	441.81
5	B_u	3690	3519	58.48
6	B_u	1176	1121	152.09

	O1	O2	H3	H4
O1		1.5111	0.9781	1.9159
O2	1.5111		1.9159	0.9781
H3	0.9781	1.9159		2.6402
H4	1.9159	0.9781	2.6402

Number	Element	Mulliken
1	O	-0.412
2	O	-0.412
3	H	0.412
4	H	0.412

	x	y	z	Total
	0.000	0.000	-0.003	0.003
CHELPG
AIM
ESP

	x	y	z
x	1.555	0.399	0.000
y	0.399	2.207	0.000
z	0.000	0.000	0.326

<r²>	19.285
(<r²>)^1/2	4.392

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

using model chemistry: B1B95/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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