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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	-150.786767
Energy at 298.15K	-150.789104
HF Energy	-150.786767
Nuclear repulsion energy	38.063124

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	4118	3739	31.63	75.66	0.19	0.32
2	A	1612	1464	0.34	4.36	0.74	0.85
3	A	1133	1029	1.71	25.58	0.29	0.44
4	A	377	343	213.50	5.39	0.75	0.86
5	B	4115	3736	109.75	32.24	0.75	0.86
6	B	1470	1335	101.28	1.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.696	-0.055
O2	0.000	-0.696	-0.055
H3	0.782	0.899	0.442
H4	-0.782	-0.899	0.442

	O1	O2	H3	H4
O1		1.3925	0.9482	1.8446
O2	1.3925		1.8446	0.9482
H3	0.9482	1.8446		2.3827
H4	1.8446	0.9482	2.3827

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

using model chemistry: HF/cc-pVDZ

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	-150.785411
Energy at 298.15K
HF Energy	-150.785411
Nuclear repulsion energy	37.927577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4140	3759	0.00
2	A_g	1698	1542	0.00
3	A_g	1129	1025	0.00
4	A_u	279i	254i	332.27
5	B_u	4147	3765	192.23
6	B_u	1364	1239	129.16

Atom	x (Å)	y (Å)
O1	0.000	0.701
O2	0.000	-0.701
H3	0.931	0.877
H4	-0.931	-0.877

	O1	O2	H3	H4
O1		1.4018	0.9472	1.8320
O2	1.4018		1.8320	0.9472
H3	0.9472	1.8320		2.5577
H4	1.8320	0.9472	2.5577

Number	Element	Mulliken
1	O	-0.188
2	O	-0.188
3	H	0.188
4	H	0.188

	x	y	z	Total
	0.000	0.000	1.892	1.892
CHELPG
AIM
ESP

	x	y	z
x	1.177	0.327	0.000
y	0.327	2.033	0.000
z	0.000	0.000	0.841

<r²>	17.593
(<r²>)^1/2	4.194

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

using model chemistry: HF/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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