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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	-151.612130
Energy at 298.15K	-151.614426
HF Energy	-151.612130
Nuclear repulsion energy	36.694276

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	3727	3597	9.85	112.97	0.10	0.19
2	A	1423	1373	0.52	7.27	0.27	0.42
3	A	939	906	0.59	13.52	0.20	0.34
4	A	380	367	157.56	1.26	0.75	0.86
5	B	3726	3596	43.74	29.79	0.75	0.86
6	B	1313	1267	95.10	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.728	-0.059
O2	0.000	-0.728	-0.059
H3	0.793	0.901	0.471
H4	-0.793	-0.901	0.471

	O1	O2	H3	H4
O1		1.4565	0.9692	1.8876
O2	1.4565		1.8876	0.9692
H3	0.9692	1.8876		2.4004
H4	1.8876	0.9692	2.4004

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-151.610418
Energy at 298.15K
HF Energy	-151.610418
Nuclear repulsion energy	36.562092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3764	3633	0.00
2	A_g	1521	1468	0.00
3	A_g	943	910	0.00
4	A_u	309i	298i	241.30
5	B_u	3772	3641	87.05
6	B_u	1229	1186	124.17

Atom	x (Å)	y (Å)
O1	0.000	0.733
O2	0.000	-0.733
H3	0.957	0.877
H4	-0.957	-0.877

	O1	O2	H3	H4
O1		1.4668	0.9676	1.8736
O2	1.4668		1.8736	0.9676
H3	0.9676	1.8736		2.5965
H4	1.8736	0.9676	2.5965

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	1.730	1.730
CHELPG
AIM
ESP

	x	y	z
x	2.093	0.249	0.000
y	0.249	2.862	0.000
z	0.000	0.000	1.936

<r²>	18.794
(<r²>)^1/2	4.335

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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