CCCBDB calculation results Page

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

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-230.046223
Energy at 298.15K	-230.053111
HF Energy	-230.046223
Nuclear repulsion energy	132.268922

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3074	3021	0.00
2	A_g	2958	2907	0.00
3	A_g	1492	1467	0.00
4	A_g	1420	1395	0.00
5	A_g	1231	1210	0.00
6	A_g	996	979	0.00
7	A_g	770	757	0.00
8	A_g	465	457	0.00
9	A_u	3026	2974	108.65
10	A_u	1428	1403	12.52
11	A_u	1147	1127	1.25
12	A_u	208	205	4.73
13	A_u	35	35	12.14
14	B_g	3026	2974	0.00
15	B_g	1427	1402	0.00
16	B_g	1151	1131	0.00
17	B_g	263	258	0.00
18	B_u	3074	3021	33.54
19	B_u	2954	2903	123.60
20	B_u	1486	1460	29.51
21	B_u	1411	1387	3.29
22	B_u	1138	1119	15.42
23	B_u	1012	995	90.11
24	B_u	294	289	13.26

Unscaled Zero Point Vibrational Energy (zpe) 17741.9 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 17436.8 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 B97D3/6-31+G**

A	B	C
1.02479	0.14945	0.13742

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.446	0.601	0.000
O2	0.446	-0.601	0.000
C3	0.446	1.707	0.000
C4	-0.446	-1.707	0.000
H5	-0.218	2.582	0.000
H6	1.076	1.716	0.903
H7	1.076	1.716	-0.903
H8	0.218	-2.582	0.000
H9	-1.076	-1.716	0.903
H10	-1.076	-1.716	-0.903

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4961	1.4210	2.3075	1.9948	2.0920	2.0920	3.2513	2.5647	2.5647
O2	1.4961		2.3075	1.4210	3.2513	2.5647	2.5647	1.9948	2.0920	2.0920
C3	1.4210	2.3075		3.5284	1.0985	1.1015	1.1015	4.2953	3.8531	3.8531
C4	2.3075	1.4210	3.5284		4.2953	3.8531	3.8531	1.0985	1.1015	1.1015
H5	1.9948	3.2513	1.0985	4.2953		1.8005	1.8005	5.1829	4.4749	4.4749
H6	2.0920	2.5647	1.1015	3.8531	1.8005		1.8065	4.4749	4.0505	4.4351
H7	2.0920	2.5647	1.1015	3.8531	1.8005	1.8065		4.4749	4.4351	4.0505
H8	3.2513	1.9948	4.2953	1.0985	5.1829	4.4749	4.4749		1.8005	1.8005
H9	2.5647	2.0920	3.8531	1.1015	4.4749	4.0505	4.4351	1.8005		1.8065
H10	2.5647	2.0920	3.8531	1.1015	4.4749	4.4351	4.0505	1.8005	1.8065

picture of dimethylperoxide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	106.131	O1	C3	H5	104.571
O1	C3	H6	111.586	O1	C3	H7	111.586
O2	O1	C3	106.131	O2	C4	H8	104.571
O2	C4	H9	111.586	O2	C4	H10	111.586
H5	C3	H6	109.706	H5	C3	H7	109.706
H6	C3	H7	109.570	H8	C4	H9	109.706
H8	C4	H10	109.706	H9	C4	H10	109.570

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.195
2	O	-0.195
3	C	-0.264
4	C	-0.264
5	H	0.157
6	H	0.151
7	H	0.151
8	H	0.157
9	H	0.151
10	H	0.151

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	-26.118	1.852	0.000
y	1.852	-18.600	0.000
z	0.000	0.000	-25.680

Traceless
	x	y	z
x	-3.977	1.852	0.000
y	1.852	7.299	0.000
z	0.000	0.000	-3.322

Polar
3z²-r²	-6.643
x²-y²	-7.518
xy	1.852
xz	0.000
yz	0.000

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

	x	y	z
x	5.102	0.323	0.000
y	0.323	7.567	0.000
z	0.000	0.000	4.769

<r²> (average value of r²) Å²

<r²>	94.059
(<r²>)^1/2	9.698

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-230.046102
Energy at 298.15K	-230.053062
HF Energy	-230.046102
Nuclear repulsion energy	132.945084

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3014	1.51
2	A	3031	2978	79.81
3	A	2958	2907	27.74
4	A	1488	1463	0.05
5	A	1433	1408	8.43
6	A	1422	1398	0.00
7	A	1206	1186	0.82
8	A	1148	1129	1.03
9	A	980	963	7.89
10	A	761	748	1.74
11	A	439	431	3.82
12	A	230	226	2.31
13	A	32	31	9.24
14	B	3067	3014	36.64
15	B	3029	2977	26.85
16	B	2954	2903	83.14
17	B	1482	1457	24.23
18	B	1432	1407	2.74
19	B	1411	1387	4.55
20	B	1159	1139	5.38
21	B	1142	1123	6.93
22	B	993	976	60.60
23	B	401	394	8.85
24	B	236	232	4.57

Unscaled Zero Point Vibrational Energy (zpe) 17748.8 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 17443.6 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 B97D3/6-31+G**

A	B	C
0.78000	0.15518	0.15273

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.404	0.625	-0.371
O2	0.404	-0.625	-0.371
C3	0.404	1.603	0.277
C4	-0.404	-1.603	0.277
H5	-0.201	2.519	0.234
H6	0.603	1.335	1.327
H7	1.352	1.760	-0.259
H8	0.201	-2.519	0.234
H9	-0.603	-1.335	1.327
H10	-1.352	-1.760	-0.259

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4877	1.4239	2.3198	1.9991	2.0980	2.0933	3.2586	2.6011	2.5686
O2	1.4877		2.3198	1.4239	3.2586	2.6011	2.5686	1.9991	2.0980	2.0933
C3	1.4239	2.3198		3.3052	1.0993	1.1018	1.1007	4.1271	3.2781	3.8307
C4	2.3198	1.4239	3.3052		4.1271	3.2781	3.8307	1.0993	1.1018	1.1007
H5	1.9991	3.2586	1.0993	4.1271		1.8009	1.7980	5.0548	4.0266	4.4585
H6	2.0980	2.6011	1.1018	3.2781	1.8009		1.8052	4.0266	2.9298	3.9894
H7	2.0933	2.5686	1.1007	3.8307	1.7980	1.8052		4.4585	3.9894	4.4380
H8	3.2586	1.9991	4.1271	1.0993	5.0548	4.0266	4.4585		1.8009	1.7980
H9	2.6011	2.0980	3.2781	1.1018	4.0266	2.9298	3.9894	1.8009		1.8052
H10	2.5686	2.0933	3.8307	1.1007	4.4585	3.9894	4.4380	1.7980	1.8052

picture of dimethylperoxide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	106.716	O1	C3	H5	104.661
O1	C3	H6	111.530	O1	C3	H7	111.246
O2	O1	C3	106.716	O2	C4	H8	104.661
O2	C4	H9	111.530	O2	C4	H10	111.246
H5	C3	H6	109.776	H5	C3	H7	109.599
H6	C3	H7	109.900	H8	C4	H9	109.776
H8	C4	H10	109.599	H9	C4	H10	109.900

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.199
2	O	-0.199
3	C	-0.255
4	C	-0.255
5	H	0.157
6	H	0.142
7	H	0.154
8	H	0.157
9	H	0.142
10	H	0.154

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	1.542	1.542
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.969	1.743	0.000
y	1.743	-19.531	0.000
z	0.000	0.000	-26.120

Traceless
	x	y	z
x	-3.143	1.743	0.000
y	1.743	6.514	0.000
z	0.000	0.000	-3.370

Polar
3z²-r²	-6.741
x²-y²	-6.438
xy	1.743
xz	0.000
yz	0.000

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

	x	y	z
x	5.014	0.222	0.000
y	0.222	7.468	0.000
z	0.000	0.000	4.824

<r²> (average value of r²) Å²

<r²>	90.344
(<r²>)^1/2	9.505

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)