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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	-151.426305
Energy at 298.15K	-151.428589
HF Energy	-151.426305
Nuclear repulsion energy	36.436570

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	3627	3605	7.90	118.92	0.10	0.18
2	A	1385	1377	0.74	9.06	0.28	0.44
3	A	898	892	0.60	10.88	0.19	0.32
4	A	381	378	148.14	1.49	0.73	0.84
5	B	3627	3605	35.60	31.40	0.75	0.86
6	B	1281	1274	92.90	1.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.732	-0.060
O2	0.000	-0.732	-0.060
H3	0.799	0.904	0.481
H4	-0.799	-0.904	0.481

	O1	O2	H3	H4
O1		1.4650	0.9798	1.8994
O2	1.4650		1.8994	0.9798
H3	0.9798	1.8994		2.4124
H4	1.8994	0.9798	2.4124

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	-151.424632
Energy at 298.15K
HF Energy	-151.424632
Nuclear repulsion energy	36.291324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3668	3645	0.00
2	A_g	1494	1484	0.00
3	A_g	904	898	0.00
4	A_u	282i	281i	232.46
5	B_u	3677	3655	76.18
6	B_u	1208	1201	122.34

Atom	x (Å)	y (Å)
O1	0.000	0.738
O2	0.000	-0.738
H3	0.968	0.880
H4	-0.968	-0.880

	O1	O2	H3	H4
O1		1.4764	0.9779	1.8851
O2	1.4764		1.8851	0.9779
H3	0.9779	1.8851		2.6153
H4	1.8851	0.9779	2.6153

Number	Element	Mulliken
1	O	-0.174
2	O	-0.174
3	H	0.174
4	H	0.174

	x	y	z	Total
	0.000	0.000	1.726	1.726
CHELPG
AIM
ESP

	x	y	z
x	2.153	0.249	0.000
y	0.249	2.846	0.000
z	0.000	0.000	1.989

<r²>	19.080
(<r²>)^1/2	4.368

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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