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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	-149.435800
Energy at 298.15K	-149.437808
HF Energy	-149.435800
Nuclear repulsion energy	36.221347

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	3677	3231	22.97	65.77	0.22	0.36
2	A	1578	1387	0.60	15.58	0.66	0.79
3	A	1259	1106	0.01	6.43	0.28	0.44
4	A	157	138	104.65	8.85	0.75	0.86
5	B	3688	3241	58.69	18.37	0.75	0.86
6	B	1420	1248	36.92	2.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.725	-0.054
O2	0.000	-0.725	-0.054
H3	0.899	0.884	0.429
H4	-0.899	-0.884	0.429

	O1	O2	H3	H4
O1		1.4492	1.0330	1.9048
O2	1.4492		1.9048	1.0330
H3	1.0330	1.9048		2.5216
H4	1.9048	1.0330	2.5216

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

using model chemistry: mPW1PW91/STO-3G

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	-149.435769
Energy at 298.15K	-149.437673
HF Energy	-149.435769
Nuclear repulsion energy	36.154431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3720	3270	0.00
2	A_g	1708	1501	0.00
3	A_g	1275	1121	0.00
4	A_u	90	79	153.91
5	B_u	3747	3293	48.56
6	B_u	1337	1175	53.41

Atom	x (Å)	y (Å)
O1	0.000	0.728
O2	0.000	-0.728
H3	1.022	0.858
H4	-1.022	-0.858

	O1	O2	H3	H4
O1		1.4567	1.0300	1.8870
O2	1.4567		1.8870	1.0300
H3	1.0300	1.8870		2.6686
H4	1.8870	1.0300	2.6686

Number	Element	Mulliken
1	O	-0.177
2	O	-0.177
3	H	0.177
4	H	0.177

	x	y	z	Total
	0.000	0.000	1.247	1.247
CHELPG
AIM
ESP

<r²>	18.003
(<r²>)^1/2	4.243

Number	Element	Mulliken
1	O	-0.181
2	O	-0.181
3	H	0.181
4	H	0.181

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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