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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	-151.605448
Energy at 298.15K	-151.607765
HF Energy	-151.605448
Nuclear repulsion energy	36.773957

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	3743	3743	11.37	94.30	0.12	0.21
2	A	1432	1432	0.32	7.10	0.35	0.52
3	A	938	938	0.63	14.41	0.22	0.37
4	A	401	401	160.34	0.95	0.73	0.84
5	B	3743	3743	43.33	30.87	0.75	0.86
6	B	1327	1327	94.72	1.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.726	-0.060
O2	0.000	-0.726	-0.060
H3	0.786	0.900	0.479
H4	-0.786	-0.900	0.479

	O1	O2	H3	H4
O1		1.4524	0.9685	1.8845
O2	1.4524		1.8845	0.9685
H3	0.9685	1.8845		2.3889
H4	1.8845	0.9685	2.3889

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

using model chemistry: TPSSh/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	-151.603528
Energy at 298.15K
HF Energy	-151.603528
Nuclear repulsion energy	36.624967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3784	3784	0.00
2	A_g	1538	1538	0.00
3	A_g	941	941	0.00
4	A_u	310i	310i	249.64
5	B_u	3792	3792	89.37
6	B_u	1238	1238	127.51

Atom	x (Å)	y (Å)
O1	0.000	0.732
O2	0.000	-0.732
H3	0.956	0.877
H4	-0.956	-0.877

	O1	O2	H3	H4
O1		1.4636	0.9668	1.8716
O2	1.4636		1.8716	0.9668
H3	0.9668	1.8716		2.5948
H4	1.8716	0.9668	2.5948

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	1.780	1.780
CHELPG
AIM
ESP

	x	y	z
x	1.935	0.235	0.000
y	0.235	2.681	0.000
z	0.000	0.000	1.799

<r²>	18.717
(<r²>)^1/2	4.326

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

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

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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