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 HF/Def2TZVPP

	hartrees
Energy at 0K	-228.929895
Energy at 298.15K	-228.937126
HF Energy	-228.929895
Nuclear repulsion energy	136.552969

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3263	2958	0.00
2	A_g	3170	2873	0.00
3	A_g	1639	1486	0.00
4	A_g	1593	1444	0.00
5	A_g	1400	1269	0.00
6	A_g	1288	1168	0.00
7	A_g	994	901	0.00
8	A_g	541	490	0.00
9	A_u	3230	2928	105.52
10	A_u	1594	1445	11.48
11	A_u	1282	1162	6.08
12	A_u	225	204	2.67
13	A_u	28	25	12.08
14	B_g	3230	2927	0.00
15	B_g	1594	1445	0.00
16	B_g	1286	1166	0.00
17	B_g	283	257	0.00
18	B_u	3263	2958	56.47
19	B_u	3166	2870	113.96
20	B_u	1633	1480	21.63
21	B_u	1582	1434	17.47
22	B_u	1293	1172	9.62
23	B_u	1175	1065	191.96
24	B_u	336	305	10.89

Unscaled Zero Point Vibrational Energy (zpe) 19542.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 17713.5 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 HF/Def2TZVPP

A	B	C
1.14115	0.15722	0.14573

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.416	0.557	0.000
O2	0.416	-0.557	0.000
C3	0.416	1.676	0.000
C4	-0.416	-1.676	0.000
H5	-0.241	2.534	0.000
H6	1.039	1.691	0.885
H7	1.039	1.691	-0.885
H8	0.241	-2.534	0.000
H9	-1.039	-1.691	0.885
H10	-1.039	-1.691	-0.885

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.3914	1.3941	2.2332	1.9838	2.0462	2.0462	3.1601	2.4954	2.4954
O2	1.3914		2.2332	1.3941	3.1601	2.4954	2.4954	1.9838	2.0462	2.0462
C3	1.3941	2.2332		3.4534	1.0805	1.0828	1.0828	4.2129	3.7731	3.7731
C4	2.2332	1.3941	3.4534		4.2129	3.7731	3.7731	1.0805	1.0828	1.0828
H5	1.9838	3.1601	1.0805	4.2129		1.7701	1.7701	5.0899	4.3893	4.3893
H6	2.0462	2.4954	1.0828	3.7731	1.7701		1.7706	4.3893	3.9695	4.3465
H7	2.0462	2.4954	1.0828	3.7731	1.7701	1.7706		4.3893	4.3465	3.9695
H8	3.1601	1.9838	4.2129	1.0805	5.0899	4.3893	4.3893		1.7701	1.7701
H9	2.4954	2.0462	3.7731	1.0828	4.3893	3.9695	4.3465	1.7701		1.7706
H10	2.4954	2.0462	3.7731	1.0828	4.3893	4.3465	3.9695	1.7701	1.7706

picture of dimethylperoxide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	106.593	O1	C3	H5	105.881
O1	C3	H6	110.782	O1	C3	H7	110.782
O2	O1	C3	106.593	O2	C4	H8	105.881
O2	C4	H9	110.782	O2	C4	H10	110.782
H5	C3	H6	109.818	H5	C3	H7	109.818
H6	C3	H7	109.694	H8	C4	H9	109.818
H8	C4	H10	109.818	H9	C4	H10	109.694

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.228
2	O	-0.228
3	C	0.022
4	C	0.022
5	H	0.074
6	H	0.066
7	H	0.066
8	H	0.074
9	H	0.066
10	H	0.066

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	-25.751	1.781	0.000
y	1.781	-18.962	0.000
z	0.000	0.000	-25.012

Traceless
	x	y	z
x	-3.765	1.781	0.000
y	1.781	6.420	0.000
z	0.000	0.000	-2.655

Polar
3z²-r²	-5.310
x²-y²	-6.790
xy	1.781
xz	0.000
yz	0.000

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

	x	y	z
x	4.551	0.078	0.000
y	0.078	6.561	0.000
z	0.000	0.000	4.364

<r²> (average value of r²) Å²

<r²>	89.715
(<r²>)^1/2	9.472

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-228.929895
Energy at 298.15K	-228.937126
HF Energy	-228.929895
Nuclear repulsion energy	136.553162

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	2958	0.00
2	A	3230	2928	105.56
3	A	3170	2873	0.00
4	A	1639	1486	0.00
5	A	1594	1445	11.48
6	A	1593	1444	0.00
7	A	1400	1269	0.00
8	A	1288	1168	0.00
9	A	1282	1162	6.08
10	A	994	901	0.00
11	A	541	490	0.00
12	A	225	204	2.67
13	A	28	25	12.08
14	B	3263	2958	56.47
15	B	3230	2927	0.00
16	B	3166	2870	113.98
17	B	1633	1480	21.64
18	B	1594	1445	0.00
19	B	1582	1434	17.48
20	B	1293	1172	9.63
21	B	1286	1166	0.00
22	B	1175	1065	191.94
23	B	336	305	10.89
24	B	283	257	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19542.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 17713.4 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 HF/Def2TZVPP

A	B	C
1.14109	0.15722	0.14573

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.390	0.583	-0.322
O2	0.390	-0.583	-0.322
C3	0.390	1.600	0.240
C4	-0.390	-1.600	0.240
H5	-0.214	2.497	0.205
H6	0.641	1.364	1.265
H7	1.293	1.741	-0.336
H8	0.214	-2.497	0.205
H9	-0.641	-1.364	1.265
H10	-1.293	-1.741	-0.336

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4020	1.3990	2.2535	1.9932	2.0468	2.0424	3.1821	2.5238	2.4927
O2	1.4020		2.2535	1.3990	3.1821	2.5238	2.4927	1.9932	2.0468	2.0424
C3	1.3990	2.2535		3.2931	1.0818	1.0815	1.0803	4.1007	3.3009	3.7843
C4	2.2535	1.3990	3.2931		4.1007	3.3009	3.7843	1.0818	1.0815	1.0803
H5	1.9932	3.1821	1.0818	4.1007		1.7714	1.7702	5.0123	4.0265	4.4063
H6	2.0468	2.5238	1.0815	3.3009	1.7714		1.7698	4.0265	3.0136	3.9925
H7	2.0424	2.4927	1.0803	3.7843	1.7702	1.7698		4.4063	3.9925	4.3362
H8	3.1821	1.9932	4.1007	1.0818	5.0123	4.0265	4.4063		1.7714	1.7702
H9	2.5238	2.0468	3.3009	1.0815	4.0265	3.0136	3.9925	1.7714		1.7698
H10	2.4927	2.0424	3.7843	1.0803	4.4063	3.9925	4.3362	1.7702	1.7698

picture of dimethylperoxide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	107.128	O1	C3	H5	106.215
O1	C3	H6	110.553	O1	C3	H7	110.265
O2	O1	C3	107.128	O2	C4	H8	106.215
O2	C4	H9	110.553	O2	C4	H10	110.265
H5	C3	H6	109.933	H5	C3	H7	109.915
H6	C3	H7	109.899	H8	C4	H9	109.933
H8	C4	H10	109.915	H9	C4	H10	109.899

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.228
2	O	-0.228
3	C	0.022
4	C	0.022
5	H	0.074
6	H	0.066
7	H	0.066
8	H	0.074
9	H	0.066
10	H	0.066

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	-25.751	1.781	0.000
y	1.781	-18.962	0.000
z	0.000	0.000	-25.012

Traceless
	x	y	z
x	-3.764	1.781	0.000
y	1.781	6.420	0.000
z	0.000	0.000	-2.655

Polar
3z²-r²	-5.311
x²-y²	-6.789
xy	1.781
xz	0.000
yz	0.000

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

	x	y	z
x	4.551	0.078	0.000
y	0.078	6.562	0.000
z	0.000	0.000	4.364

<r²> (average value of r²) Å²

<r²>	89.714
(<r²>)^1/2	9.472

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)