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 B1B95/3-21G*

	hartrees
Energy at 0K	-228.801041
Energy at 298.15K
Nuclear repulsion energy	131.478263

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3165	3022	0.00
2	A_g	3068	2929	0.00
3	A_g	1591	1519	0.00
4	A_g	1479	1412	0.00
5	A_g	1247	1190	0.00
6	A_g	1075	1027	0.00
7	A_g	875	836	0.00
8	A_g	456	436	0.00
9	A_u	3141	2999	81.73
10	A_u	1528	1459	14.16
11	A_u	1158	1105	0.06
12	A_u	186	177	4.01
13	A_u	31i	30i	14.08
14	B_g	3140	2998	0.00
15	B_g	1528	1459	0.00
16	B_g	1164	1111	0.00
17	B_g	238	228	0.00
18	B_u	3165	3022	29.54
19	B_u	3065	2927	58.11
20	B_u	1584	1513	26.34
21	B_u	1463	1397	4.94
22	B_u	1150	1098	3.41
23	B_u	1018	972	69.38
24	B_u	278	265	14.50

Unscaled Zero Point Vibrational Energy (zpe) 18364.6 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 17536.4 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 B1B95/3-21G*

A	B	C
0.98181	0.14960	0.13658

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.465	0.595	0.000
O2	0.465	-0.595	0.000
C3	0.465	1.707	0.000
C4	-0.465	-1.707	0.000
H5	-0.169	2.595	0.000
H6	1.093	1.693	0.893
H7	1.093	1.693	-0.893
H8	0.169	-2.595	0.000
H9	-1.093	-1.693	0.893
H10	-1.093	-1.693	-0.893

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5110	1.4502	2.3024	2.0221	2.1056	2.1056	3.2529	2.5356	2.5356
O2	1.5110		2.3024	1.4502	3.2529	2.5356	2.5356	2.0221	2.1056	2.1056
C3	1.4502	2.3024		3.5391	1.0913	1.0919	1.0919	4.3129	3.8460	3.8460
C4	2.3024	1.4502	3.5391		4.3129	3.8460	3.8460	1.0913	1.0919	1.0919
H5	2.0221	3.2529	1.0913	4.3129		1.7901	1.7901	5.2017	4.4773	4.4773
H6	2.1056	2.5356	1.0919	3.8460	1.7901		1.7861	4.4773	4.0314	4.4094
H7	2.1056	2.5356	1.0919	3.8460	1.7901	1.7861		4.4773	4.4094	4.0314
H8	3.2529	2.0221	4.3129	1.0913	5.2017	4.4773	4.4773		1.7901	1.7901
H9	2.5356	2.1056	3.8460	1.0919	4.4773	4.0314	4.4094	1.7901		1.7861
H10	2.5356	2.1056	3.8460	1.0919	4.4773	4.4094	4.0314	1.7901	1.7861

picture of dimethylperoxide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.049	O1	C3	H5	104.542
O1	C3	H6	111.064	O1	C3	H7	111.064
O2	O1	C3	102.049	O2	C4	H8	104.542
O2	C4	H9	111.064	O2	C4	H10	111.064
H5	C3	H6	110.157	H5	C3	H7	110.157
H6	C3	H7	109.757	H8	C4	H9	110.157
H8	C4	H10	110.157	H9	C4	H10	109.757

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.303
2	O	-0.303
3	C	-0.344
4	C	-0.344
5	H	0.222
6	H	0.213
7	H	0.213
8	H	0.222
9	H	0.213
10	H	0.213

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	-25.077	2.211	0.000
y	2.211	-17.533	0.000
z	0.000	0.000	-24.827

Traceless
	x	y	z
x	-3.897	2.211	0.000
y	2.211	7.419	0.000
z	0.000	0.000	-3.522

Polar
3z²-r²	-7.043
x²-y²	-7.544
xy	2.211
xz	0.000
yz	0.000

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

	x	y	z
x	3.794	0.193	0.000
y	0.193	6.372	0.000
z	0.000	0.000	3.372

<r²> (average value of r²) Å²

<r²>	93.721
(<r²>)^1/2	9.681

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/3-21G*

	hartrees
Energy at 0K	-228.805050
Energy at 298.15K	-228.812024
Nuclear repulsion energy	131.869047

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3008	0.07
2	A	3131	2990	64.12
3	A	3055	2918	13.54
4	A	1580	1509	0.25
5	A	1531	1462	10.63
6	A	1480	1413	0.21
7	A	1216	1162	0.16
8	A	1155	1103	0.22
9	A	1048	1001	2.99
10	A	867	828	2.20
11	A	431	411	3.36
12	A	228	218	1.73
13	A	26	25	10.27
14	B	3150	3008	33.23
15	B	3129	2988	14.07
16	B	3053	2915	41.19
17	B	1574	1503	23.15
18	B	1530	1461	3.82
19	B	1462	1396	7.33
20	B	1165	1112	0.94
21	B	1148	1096	1.99
22	B	990	945	48.44
23	B	380	363	10.04
24	B	232	221	5.23

Unscaled Zero Point Vibrational Energy (zpe) 18355.0 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 17527.2 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 B1B95/3-21G*

A	B	C
0.75248	0.15514	0.15069

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.432	0.620	-0.362
O2	-0.432	-0.620	-0.362
C3	-0.432	1.606	0.272
C4	0.432	-1.606	0.272
H5	0.149	2.531	0.252
H6	-1.357	1.737	-0.293
H7	-0.664	1.332	1.304
H8	-0.149	-2.531	0.252
H9	1.357	-1.737	-0.293
H10	0.664	-1.332	1.304

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5119	1.4556	2.3149	2.0267	2.1099	2.1177	3.2630	2.5334	2.5772
O2	1.5119		2.3149	1.4556	3.2630	2.5334	2.5772	2.0267	2.1099	2.1177
C3	1.4556	2.3149		3.3259	1.0927	1.0922	1.0933	4.1467	3.8333	3.3011
C4	2.3149	1.4556	3.3259		4.1467	3.8333	3.3011	1.0927	1.0922	1.0933
H5	2.0267	3.2630	1.0927	4.1467		1.7882	1.7911	5.0710	4.4690	4.0365
H6	2.1099	2.5334	1.0922	3.8333	1.7882		1.7878	4.4690	4.4085	4.0069
H7	2.1177	2.5772	1.0933	3.3011	1.7911	1.7878		4.0365	4.0069	2.9764
H8	3.2630	2.0267	4.1467	1.0927	5.0710	4.4690	4.0365		1.7882	1.7911
H9	2.5334	2.1099	3.8333	1.0922	4.4690	4.4085	4.0069	1.7882		1.7878
H10	2.5772	2.1177	3.3011	1.0933	4.0365	4.0069	2.9764	1.7911	1.7878

picture of dimethylperoxide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.518	O1	C3	H5	104.464
O1	C3	H6	111.008	O1	C3	H7	111.575
O2	O1	C3	102.518	O2	C4	H8	104.464
O2	C4	H9	111.008	O2	C4	H10	111.575
H5	C3	H6	109.861	H5	C3	H7	110.039
H6	C3	H7	109.778	H8	C4	H9	109.861
H8	C4	H10	110.039	H9	C4	H10	109.778

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.291
2	O	-0.291
3	C	-0.349
4	C	-0.349
5	H	0.219
6	H	0.218
7	H	0.203
8	H	0.219
9	H	0.218
10	H	0.203

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	1.582	1.582
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.981	-2.083	0.000
y	-2.083	-18.535	0.000
z	0.000	0.000	-25.240

Traceless
	x	y	z
x	-3.093	-2.083	0.000
y	-2.083	6.576	0.000
z	0.000	0.000	-3.483

Polar
3z²-r²	-6.965
x²-y²	-6.446
xy	-2.083
xz	0.000
yz	0.000

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

	x	y	z
x	3.736	-0.146	0.000
y	-0.146	6.244	0.000
z	0.000	0.000	3.430

<r²> (average value of r²) Å²

<r²>	90.334
(<r²>)^1/2	9.504

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: B1B95/3-21G*

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: B1B95/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)