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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	-150.852251
Energy at 298.15K	-150.854630
HF Energy	-150.852251
Nuclear repulsion energy	38.273870

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	4137	3758	28.58	78.17	0.13	0.23
2	A	1610	1462	0.53	2.90	0.53	0.70
3	A	1163	1056	0.88	26.24	0.26	0.41
4	A	416	378	192.44	3.11	0.75	0.86
5	B	4136	3757	94.43	26.26	0.75	0.86
6	B	1493	1356	105.86	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.692	-0.058
O2	0.000	-0.692	-0.058
H3	0.757	0.905	0.460
H4	-0.757	-0.905	0.460

	O1	O2	H3	H4
O1		1.3848	0.9412	1.8420
O2	1.3848		1.8420	0.9412
H3	0.9412	1.8420		2.3598
H4	1.8420	0.9412	2.3598

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

using model chemistry: HF/cc-pVQZ

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	-150.850316
Energy at 298.15K
HF Energy	-150.850316
Nuclear repulsion energy	38.139657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4159	3778	0.00
2	A_g	1705	1549	0.00
3	A_g	1159	1053	0.00
4	A_u	325i	295i	302.12
5	B_u	4168	3786	169.76
6	B_u	1380	1254	135.89

Atom	x (Å)	y (Å)
O1	0.000	0.697
O2	0.000	-0.697
H3	0.921	0.884
H4	-0.921	-0.884

	O1	O2	H3	H4
O1		1.3937	0.9403	1.8297
O2	1.3937		1.8297	0.9403
H3	0.9403	1.8297		2.5537
H4	1.8297	0.9403	2.5537

Number	Element	Mulliken
1	O	-0.268
2	O	-0.268
3	H	0.268
4	H	0.268

	x	y	z	Total
	0.000	0.000	1.889	1.889
CHELPG
AIM
ESP

	x	y	z
x	1.563	0.252	0.000
y	0.252	2.391	0.000
z	0.000	0.000	1.366

<r²>	17.628
(<r²>)^1/2	4.199

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

using model chemistry: HF/cc-pVQZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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