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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	-150.836745
Energy at 298.15K	-150.839143
HF Energy	-150.836745
Nuclear repulsion energy	38.311253

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	4154	3775	30.71	79.93	0.12	0.22
2	A	1613	1466	0.31	3.33	0.45	0.62
3	A	1167	1060	0.77	26.55	0.26	0.41
4	A	435	395	190.51	1.06	0.73	0.85
5	B	4154	3775	95.25	25.96	0.75	0.86
6	B	1503	1365	103.90	0.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.691	-0.059
O2	0.000	-0.691	-0.059
H3	0.750	0.906	0.469
H4	-0.750	-0.906	0.469

	O1	O2	H3	H4
O1		1.3825	0.9416	1.8418
O2	1.3825		1.8418	0.9416
H3	0.9416	1.8418		2.3527
H4	1.8418	0.9416	2.3527

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

using model chemistry: HF/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	-150.834614
Energy at 298.15K
HF Energy	-150.834614
Nuclear repulsion energy	38.179345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4180	3798	0.00
2	A_g	1718	1561	0.00
3	A_g	1164	1057	0.00
4	A_u	325i	295i	301.87
5	B_u	4189	3807	174.24
6	B_u	1386	1259	135.93

Atom	x (Å)	y (Å)
O1	0.000	0.696
O2	0.000	-0.696
H3	0.921	0.885
H4	-0.921	-0.885

	O1	O2	H3	H4
O1		1.3913	0.9406	1.8295
O2	1.3913		1.8295	0.9406
H3	0.9406	1.8295		2.5550
H4	1.8295	0.9406	2.5550

Number	Element	Mulliken
1	O	-0.228
2	O	-0.228
3	H	0.228
4	H	0.228

	x	y	z	Total
	0.000	0.000	1.917	1.917
CHELPG
AIM
ESP

	x	y	z
x	1.638	0.233	0.000
y	0.233	2.441	0.000
z	0.000	0.000	1.513

<r²>	17.659
(<r²>)^1/2	4.202

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

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

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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