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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	-151.541841
Energy at 298.15K	-151.544104
HF Energy	-151.541841
Nuclear repulsion energy	36.531387

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	3684	3633	7.15	92.71	0.13	0.24
2	A	1404	1385	0.41	7.87	0.49	0.66
3	A	888	875	0.90	12.09	0.24	0.38
4	A	365	360	164.70	4.28	0.75	0.86
5	B	3683	3632	33.79	32.90	0.75	0.86
6	B	1292	1274	95.19	2.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.733	-0.058
O2	0.000	-0.733	-0.058
H3	0.801	0.899	0.464
H4	-0.801	-0.899	0.464

	O1	O2	H3	H4
O1		1.4656	0.9702	1.8911
O2	1.4656		1.8911	0.9702
H3	0.9702	1.8911		2.4076
H4	1.8911	0.9702	2.4076

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

using model chemistry: B97D3/Def2TZVPP

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	-151.540334
Energy at 298.15K
HF Energy	-151.540334
Nuclear repulsion energy	36.371762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3723	3672	0.00
2	A_g	1500	1479	0.00
3	A_g	890	878	0.00
4	A_u	280i	276i	253.27
5	B_u	3731	3680	71.34
6	B_u	1217	1201	127.39

Atom	x (Å)	y (Å)
O1	0.000	0.739
O2	0.000	-0.739
H3	0.959	0.876
H4	-0.959	-0.876

	O1	O2	H3	H4
O1		1.4778	0.9685	1.8779
O2	1.4778		1.8779	0.9685
H3	0.9685	1.8779		2.5972
H4	1.8779	0.9685	2.5972

Number	Element	Mulliken
1	O	-0.222
2	O	-0.222
3	H	0.222
4	H	0.222

	x	y	z	Total
	0.000	0.000	1.746	1.746
CHELPG
AIM
ESP

	x	y	z
x	1.765	0.266	0.000
y	0.266	2.481	0.000
z	0.000	0.000	1.482

<r²>	18.787
(<r²>)^1/2	4.334

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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