CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	yes	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-228.639243
Energy at 298.15K
Nuclear repulsion energy	129.684694

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3054	3026	0.00
2	A_g	2952	2925	0.00
3	A_g	1546	1532	0.00
4	A_g	1424	1411	0.00
5	A_g	1197	1186	0.00
6	A_g	982	973	0.00
7	A_g	825	817	0.00
8	A_g	437	433	0.00
9	A_u	3011	2984	108.42
10	A_u	1471	1458	13.25
11	A_u	1116	1105	0.52
12	A_u	192	190	4.43
13	A_u	43i	43i	11.24
14	B_g	3010	2983	0.00
15	B_g	1471	1457	0.00
16	B_g	1122	1112	0.00
17	B_g	243	241	0.00
18	B_u	3053	3025	31.84
19	B_u	2948	2921	78.55
20	B_u	1538	1524	32.60
21	B_u	1409	1396	3.71
22	B_u	1102	1092	4.57
23	B_u	965	957	51.33
24	B_u	271	268	13.43

Unscaled Zero Point Vibrational Energy (zpe) 17646.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 17486.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/3-21G

A	B	C
0.94568	0.14596	0.13301

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.475	0.611	0.000
O2	0.475	-0.611	0.000
C3	0.475	1.724	0.000
C4	-0.475	-1.724	0.000
H5	-0.168	2.622	0.000
H6	1.112	1.719	0.903
H7	1.112	1.719	-0.903
H8	0.168	-2.622	0.000
H9	-1.112	-1.719	0.903
H10	-1.112	-1.719	-0.903

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5482	1.4628	2.3357	2.0333	2.1357	2.1357	3.2963	2.5795	2.5795
O2	1.5482		2.3357	1.4628	3.2963	2.5795	2.5795	2.0333	2.1357	2.1357
C3	1.4628	2.3357		3.5768	1.1038	1.1054	1.1054	4.3566	3.8977	3.8977
C4	2.3357	1.4628	3.5768		4.3566	3.8977	3.8977	1.1038	1.1054	1.1054
H5	2.0333	3.2963	1.1038	4.3566		1.8081	1.8081	5.2539	4.5331	4.5331
H6	2.1357	2.5795	1.1054	3.8977	1.8081		1.8058	4.5331	4.0954	4.4759
H7	2.1357	2.5795	1.1054	3.8977	1.8081	1.8058		4.5331	4.4759	4.0954
H8	3.2963	2.0333	4.3566	1.1038	5.2539	4.5331	4.5331		1.8081	1.8081
H9	2.5795	2.1357	3.8977	1.1054	4.5331	4.0954	4.4759	1.8081		1.8058
H10	2.5795	2.1357	3.8977	1.1054	4.5331	4.4759	4.0954	1.8081	1.8058

picture of dimethylperoxide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.709	O1	C3	H5	103.911
O1	C3	H6	111.774	O1	C3	H7	111.774
O2	O1	C3	101.709	O2	C4	H8	103.911
O2	C4	H9	111.774	O2	C4	H10	111.774
H5	C3	H6	109.858	H5	C3	H7	109.858
H6	C3	H7	109.535	H8	C4	H9	109.858
H8	C4	H10	109.858	H9	C4	H10	109.535

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.265
2	O	-0.265
3	C	-0.364
4	C	-0.364
5	H	0.219
6	H	0.205
7	H	0.205
8	H	0.219
9	H	0.205
10	H	0.205

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.127	1.932	0.000
y	1.932	-17.941	0.000
z	0.000	0.000	-25.071

Traceless
	x	y	z
x	-3.622	1.932	0.000
y	1.932	7.158	0.000
z	0.000	0.000	-3.536

Polar
3z²-r²	-7.073
x²-y²	-7.186
xy	1.932
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.018	0.384	0.000
y	0.384	6.832	0.000
z	0.000	0.000	3.515

<r²> (average value of r²) Å²

<r²>	95.990
(<r²>)^1/2	9.797

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-228.640074
Energy at 298.15K	-228.647100
Nuclear repulsion energy	130.658298

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3044	3017	0.08
2	A	3017	2990	62.42
3	A	2949	2922	27.74
4	A	1535	1521	0.15
5	A	1484	1470	8.76
6	A	1434	1421	0.39
7	A	1164	1153	0.25
8	A	1119	1109	0.76
9	A	953	945	3.49
10	A	822	815	1.97
11	A	406	402	4.26
12	A	245	242	1.29
13	A	66	65	7.01
14	B	3045	3017	39.10
15	B	3015	2988	31.78
16	B	2946	2919	37.42
17	B	1529	1515	24.60
18	B	1482	1469	4.45
19	B	1414	1401	7.26
20	B	1131	1121	1.39
21	B	1111	1101	1.66
22	B	932	924	28.70
23	B	403	399	12.24
24	B	242	240	4.48

Unscaled Zero Point Vibrational Energy (zpe) 17743.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 17581.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/3-21G

A	B	C
0.65709	0.15576	0.15488

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.418	0.649	-0.450
O2	-0.418	-0.649	-0.450
C3	-0.418	1.564	0.337
C4	0.418	-1.564	0.337
H5	0.147	2.512	0.334
H6	-1.405	1.719	-0.133
H7	-0.552	1.217	1.379
H8	-0.147	-2.512	0.334
H9	1.405	-1.719	-0.133
H10	0.552	-1.217	1.379

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5435	1.4686	2.3479	2.0399	2.1385	2.1469	3.3053	2.5846	2.6155
O2	1.5435		2.3479	1.4686	3.3053	2.5846	2.6155	2.0399	2.1385	2.1469
C3	1.4686	2.3479		3.2371	1.1046	1.1039	1.1062	4.0848	3.7844	3.1235
C4	2.3479	1.4686	3.2371		4.0848	3.7844	3.1235	1.1046	1.1039	1.1062
H5	2.0399	3.3053	1.1046	4.0848		1.8049	1.8056	5.0331	4.4389	3.8936
H6	2.1385	2.5846	1.1039	3.7844	1.8049		1.8066	4.4389	4.4408	3.8384
H7	2.1469	2.6155	1.1062	3.1235	1.8056	1.8066		3.8936	3.8384	2.6721
H8	3.3053	2.0399	4.0848	1.1046	5.0331	4.4389	3.8936		1.8049	1.8056
H9	2.5846	2.1385	3.7844	1.1039	4.4389	4.4408	3.8384	1.8049		1.8066
H10	2.6155	2.1469	3.1235	1.1062	3.8936	3.8384	2.6721	1.8056	1.8066

picture of dimethylperoxide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.397	O1	C3	H5	103.991
O1	C3	H6	111.677	O1	C3	H7	112.222
O2	O1	C3	102.397	O2	C4	H8	103.991
O2	C4	H9	111.677	O2	C4	H10	112.222
H5	C3	H6	109.616	H5	C3	H7	109.518
H6	C3	H7	109.656	H8	C4	H9	109.616
H8	C4	H10	109.518	H9	C4	H10	109.656

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.254
2	O	-0.254
3	C	-0.371
4	C	-0.371
5	H	0.216
6	H	0.212
7	H	0.196
8	H	0.216
9	H	0.212
10	H	0.196

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.768	1.768
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.028	-1.760	0.000
y	-1.760	-19.356	0.000
z	0.000	0.000	-25.554

Traceless
	x	y	z
x	-2.573	-1.760	0.000
y	-1.760	5.935	0.000
z	0.000	0.000	-3.362

Polar
3z²-r²	-6.724
x²-y²	-5.672
xy	-1.760
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.869	-0.237	0.000
y	-0.237	6.539	0.000
z	0.000	0.000	3.602

<r²> (average value of r²) Å²

<r²>	90.285
(<r²>)^1/2	9.502

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: PBEPBE/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: PBEPBE/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)