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 BLYP/STO-3G

	hartrees
Energy at 0K	-227.070769
Energy at 298.15K
Nuclear repulsion energy	128.682369

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3328	3079	0.00
2	A_g	3122	2888	0.00
3	A_g	1625	1504	0.00
4	A_g	1518	1405	0.00
5	A_g	1288	1192	0.00
6	A_g	1119	1036	0.00
7	A_g	923	854	0.00
8	A_g	465	430	0.00
9	A_u	3256	3013	30.63
10	A_u	1579	1461	5.52
11	A_u	1119	1035	0.28
12	A_u	168	155	1.60
13	A_u	11i	10i	5.03
14	B_g	3256	3012	0.00
15	B_g	1579	1461	0.00
16	B_g	1123	1039	0.00
17	B_g	207	192	0.00
18	B_u	3328	3079	6.40
19	B_u	3119	2886	31.99
20	B_u	1621	1500	17.33
21	B_u	1498	1386	16.81
22	B_u	1145	1060	1.30
23	B_u	1030	953	10.40
24	B_u	291	269	3.61

Unscaled Zero Point Vibrational Energy (zpe) 18847.7 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 17437.9 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 BLYP/STO-3G

A	B	C
0.94044	0.14378	0.13119

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.478	0.589	0.000
O2	0.478	-0.589	0.000
C3	0.478	1.742	0.000
C4	-0.478	-1.742	0.000
H5	-0.161	2.655	0.000
H6	1.132	1.750	0.910
H7	1.132	1.750	-0.910
H8	0.161	-2.655	0.000
H9	-1.132	-1.750	0.910
H10	-1.132	-1.750	-0.910

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5169	1.4980	2.3311	2.0905	2.1830	2.1830	3.3065	2.5930	2.5930
O2	1.5169		2.3311	1.4980	3.3065	2.5930	2.5930	2.0905	2.1830	2.1830
C3	1.4980	2.3311		3.6132	1.1145	1.1202	1.1202	4.4089	3.9512	3.9512
C4	2.3311	1.4980	3.6132		4.4089	3.9512	3.9512	1.1145	1.1202	1.1202
H5	2.0905	3.3065	1.1145	4.4089		1.8217	1.8217	5.3203	4.6014	4.6014
H6	2.1830	2.5930	1.1202	3.9512	1.8217		1.8194	4.6014	4.1674	4.5473
H7	2.1830	2.5930	1.1202	3.9512	1.8217	1.8194		4.6014	4.5473	4.1674
H8	3.3065	2.0905	4.4089	1.1145	5.3203	4.6014	4.6014		1.8217	1.8217
H9	2.5930	2.1830	3.9512	1.1202	4.6014	4.1674	4.5473	1.8217		1.8194
H10	2.5930	2.1830	3.9512	1.1202	4.6014	4.5473	4.1674	1.8217	1.8194

picture of dimethylperoxide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.282	O1	C3	H5	105.355
O1	C3	H6	112.177	O1	C3	H7	112.177
O2	O1	C3	101.282	O2	C4	H8	105.355
O2	C4	H9	112.177	O2	C4	H10	112.177
H5	C3	H6	109.213	H5	C3	H7	109.213
H6	C3	H7	108.611	H8	C4	H9	109.213
H8	C4	H10	109.213	H9	C4	H10	108.611

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.101
2	O	-0.101
3	C	-0.136
4	C	-0.136
5	H	0.085
6	H	0.076
7	H	0.076
8	H	0.085
9	H	0.076
10	H	0.076

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	-23.031	1.242	0.000
y	1.242	-18.687	0.000
z	0.000	0.000	-22.960

Traceless
	x	y	z
x	-2.208	1.242	0.000
y	1.242	4.309	0.000
z	0.000	0.000	-2.102

Polar
3z²-r²	-4.203
x²-y²	-4.344
xy	1.242
xz	0.000
yz	0.000

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

	x	y	z
x	2.308	0.310	0.000
y	0.310	4.510	0.000
z	0.000	0.000	1.793

<r²> (average value of r²) Å²

<r²>	96.666
(<r²>)^1/2	9.832

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-227.071310
Energy at 298.15K	-227.078031
Nuclear repulsion energy	129.614092

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3321	3073	1.50
2	A	3267	3023	17.77
3	A	3124	2891	5.99
4	A	1618	1497	0.01
5	A	1588	1469	4.32
6	A	1517	1404	0.08
7	A	1221	1130	1.23
8	A	1124	1040	0.06
9	A	1063	984	0.13
10	A	913	845	0.45
11	A	406	376	1.59
12	A	193	179	0.75
13	A	87	80	2.73
14	B	3322	3073	5.35
15	B	3266	3022	8.77
16	B	3122	2888	17.39
17	B	1616	1495	11.98
18	B	1585	1467	2.19
19	B	1492	1381	16.66
20	B	1172	1085	1.27
21	B	1114	1030	0.57
22	B	987	913	2.35
23	B	417	386	2.31
24	B	202	187	1.18

Unscaled Zero Point Vibrational Energy (zpe) 18868.4 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 17457.1 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 BLYP/STO-3G

A	B	C
0.62352	0.15639	0.15197

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.405	0.633	-0.491
O2	-0.405	-0.633	-0.491
C3	-0.405	1.570	0.366
C4	0.405	-1.570	0.366
H5	0.156	2.533	0.366
H6	-1.428	1.741	-0.053
H7	-0.503	1.204	1.420
H8	-0.156	-2.533	0.366
H9	1.428	-1.741	-0.053
H10	0.503	-1.204	1.420

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5026	1.5065	2.3639	2.0999	2.1866	2.1914	3.3280	2.6221	2.6521
O2	1.5026		2.3639	1.5065	3.3280	2.6221	2.6521	2.0999	2.1866	2.1914
C3	1.5065	2.3639		3.2428	1.1150	1.1190	1.1196	4.1110	3.8079	3.1028
C4	2.3639	1.5065	3.2428		4.1110	3.8079	3.1028	1.1150	1.1190	1.1196
H5	2.0999	3.3280	1.1150	4.1110		1.8205	1.8204	5.0766	4.4795	3.8982
H6	2.1866	2.6221	1.1190	3.8079	1.8205		1.8200	4.4795	4.5041	3.8172
H7	2.1914	2.6521	1.1196	3.1028	1.8204	1.8200		3.8982	3.8172	2.6093
H8	3.3280	2.0999	4.1110	1.1150	5.0766	4.4795	3.8982		1.8205	1.8204
H9	2.6221	2.1866	3.8079	1.1190	4.4795	4.5041	3.8172	1.8205		1.8200
H10	2.6521	2.1914	3.1028	1.1196	3.8982	3.8172	2.6093	1.8204	1.8200

picture of dimethylperoxide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	103.549	O1	C3	H5	105.480
O1	C3	H6	111.937	O1	C3	H7	112.288
O2	O1	C3	103.549	O2	C4	H8	105.480
O2	C4	H9	111.937	O2	C4	H10	112.288
H5	C3	H6	109.152	H5	C3	H7	109.100
H6	C3	H7	108.778	H8	C4	H9	109.152
H8	C4	H10	109.100	H9	C4	H10	108.778

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.095
2	O	-0.095
3	C	-0.138
4	C	-0.138
5	H	0.084
6	H	0.077
7	H	0.072
8	H	0.084
9	H	0.077
10	H	0.072

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	1.281	1.281
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.977	-1.039	0.000
y	-1.039	-19.648	0.000
z	0.000	0.000	-23.359

Traceless
	x	y	z
x	-1.474	-1.039	0.000
y	-1.039	3.520	0.000
z	0.000	0.000	-2.046

Polar
3z²-r²	-4.093
x²-y²	-3.329
xy	-1.039
xz	0.000
yz	0.000

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

	x	y	z
x	2.164	-0.193	0.000
y	-0.193	4.208	0.000
z	0.000	0.000	2.024

<r²> (average value of r²) Å²

<r²>	90.524
(<r²>)^1/2	9.514

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: BLYP/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: BLYP/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)