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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	-151.539639
Energy at 298.15K	-151.541888
HF Energy	-151.539639
Nuclear repulsion energy	36.589910

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	3732	3578	5.01	98.31	0.18	0.31
2	A	1437	1377	0.46	10.07	0.63	0.77
3	A	942	903	1.57	11.46	0.26	0.42
4	A	341	327	195.73	7.53	0.75	0.86
5	B	3733	3579	28.46	38.20	0.75	0.86
6	B	1299	1245	108.15	2.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.731	-0.055
O2	0.000	-0.731	-0.055
H3	0.825	0.889	0.437
H4	-0.825	-0.889	0.437

	O1	O2	H3	H4
O1		1.4615	0.9729	1.8828
O2	1.4615		1.8828	0.9729
H3	0.9729	1.8828		2.4252
H4	1.8828	0.9729	2.4252

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

using model chemistry: TPSSh/6-31G**

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	-151.538546
Energy at 298.15K
HF Energy	-151.538546
Nuclear repulsion energy	36.443881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3767	3612	0.00
2	A_g	1532	1469	0.00
3	A_g	947	908	0.00
4	A_u	253i	243i	294.09
5	B_u	3777	3621	61.05
6	B_u	1232	1181	138.56

Atom	x (Å)	y (Å)
O1	0.000	0.736
O2	0.000	-0.736
H3	0.963	0.868
H4	-0.963	-0.868

	O1	O2	H3	H4
O1		1.4724	0.9717	1.8709
O2	1.4724		1.8709	0.9717
H3	0.9717	1.8709		2.5925
H4	1.8709	0.9717	2.5925

Number	Element	Mulliken
1	O	-0.347
2	O	-0.347
3	H	0.347
4	H	0.347

	x	y	z	Total
	0.000	0.000	1.760	1.760
CHELPG
AIM
ESP

	x	y	z
x	1.440	0.342	0.000
y	0.342	2.097	0.000
z	0.000	0.000	0.958

<r²>	18.510
(<r²>)^1/2	4.302

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

using model chemistry: TPSSh/6-31G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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