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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	-151.491641
Energy at 298.15K	-151.493921
HF Energy	-151.491641
Nuclear repulsion energy	37.263854

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	3803	3803	18.43	78.54	0.18	0.31
2	A	1475	1475	0.27	6.49	0.67	0.81
3	A	1036	1036	1.35	12.88	0.26	0.41
4	A	346	346	187.14	6.60	0.75	0.86
5	B	3801	3801	71.02	34.29	0.75	0.86
6	B	1343	1343	99.71	2.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.712	-0.056
O2	0.000	-0.712	-0.056
H3	0.806	0.893	0.451
H4	-0.806	-0.893	0.451

	O1	O2	H3	H4
O1		1.4243	0.9698	1.8668
O2	1.4243		1.8668	0.9698
H3	0.9698	1.8668		2.4066
H4	1.8668	0.9698	2.4066

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

using model chemistry: M06-2X/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	-151.490360
Energy at 298.15K
HF Energy	-151.490360
Nuclear repulsion energy	37.127175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3829	3829	0.00
2	A_g	1554	1554	0.00
3	A_g	1041	1041	0.00
4	A_u	202i	202i	294.26
5	B_u	3836	3836	131.97
6	B_u	1254	1254	126.62

Atom	x (Å)	y (Å)
O1	0.000	0.717
O2	0.000	-0.717
H3	0.956	0.869
H4	-0.956	-0.869

	O1	O2	H3	H4
O1		1.4347	0.9682	1.8519
O2	1.4347		1.8519	0.9682
H3	0.9682	1.8519		2.5837
H4	1.8519	0.9682	2.5837

Number	Element	Mulliken
1	O	-0.193
2	O	-0.193
3	H	0.193
4	H	0.193

	x	y	z	Total
	0.000	0.000	1.813	1.813
CHELPG
AIM
ESP

	x	y	z
x	1.292	0.328	0.000
y	0.328	1.983	0.000
z	0.000	0.000	0.901

<r²>	18.045
(<r²>)^1/2	4.248

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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