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 B3LYP/3-21G

	hartrees
Energy at 0K	-228.909833
Energy at 298.15K
Nuclear repulsion energy	130.501491

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3128	3019	0.00
2	A_g	3040	2933	0.00
3	A_g	1590	1534	0.00
4	A_g	1477	1425	0.00
5	A_g	1238	1194	0.00
6	A_g	1038	1002	0.00
7	A_g	854	824	0.00
8	A_g	453	437	0.00
9	A_u	3102	2993	94.25
10	A_u	1527	1473	11.57
11	A_u	1151	1111	0.01
12	A_u	190	184	3.59
13	A_u	31i	30i	13.20
14	B_g	3100	2992	0.00
15	B_g	1527	1473	0.00
16	B_g	1157	1116	0.00
17	B_g	240	232	0.00
18	B_u	3128	3018	34.67
19	B_u	3037	2930	66.72
20	B_u	1583	1528	26.07
21	B_u	1460	1409	9.12
22	B_u	1144	1104	2.83
23	B_u	988	953	67.64
24	B_u	281	271	13.64

Unscaled Zero Point Vibrational Energy (zpe) 18200.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 17561.3 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 B3LYP/3-21G

A	B	C
0.97242	0.14685	0.13415

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.468	0.603	0.000
O2	0.468	-0.603	0.000
C3	0.468	1.723	0.000
C4	-0.468	-1.723	0.000
H5	-0.172	2.611	0.000
H6	1.098	1.714	0.895
H7	1.098	1.714	-0.895
H8	0.172	-2.611	0.000
H9	-1.098	-1.714	0.895
H10	-1.098	-1.714	-0.895

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5265	1.4594	2.3265	2.0291	2.1181	2.1181	3.2769	2.5628	2.5628
O2	1.5265		2.3265	1.4594	3.2769	2.5628	2.5628	2.0291	2.1181	2.1181
C3	1.4594	2.3265		3.5714	1.0941	1.0948	1.0948	4.3441	3.8818	3.8818
C4	2.3265	1.4594	3.5714		4.3441	3.8818	3.8818	1.0941	1.0948	1.0948
H5	2.0291	3.2769	1.0941	4.3441		1.7941	1.7941	5.2327	4.5123	4.5123
H6	2.1181	2.5628	1.0948	3.8818	1.7941		1.7903	4.5123	4.0710	4.4473
H7	2.1181	2.5628	1.0948	3.8818	1.7941	1.7903		4.5123	4.4473	4.0710
H8	3.2769	2.0291	4.3441	1.0941	5.2327	4.5123	4.5123		1.7941	1.7941
H9	2.5628	2.1181	3.8818	1.0948	4.5123	4.0710	4.4473	1.7941		1.7903
H10	2.5628	2.1181	3.8818	1.0948	4.5123	4.4473	4.0710	1.7941	1.7903

picture of dimethylperoxide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.344	O1	C3	H5	104.333
O1	C3	H6	111.248	O1	C3	H7	111.248
O2	O1	C3	102.344	O2	C4	H8	104.333
O2	C4	H9	111.248	O2	C4	H10	111.248
H5	C3	H6	110.099	H5	C3	H7	110.099
H6	C3	H7	109.707	H8	C4	H9	110.099
H8	C4	H10	110.099	H9	C4	H10	109.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.293
2	O	-0.293
3	C	-0.301
4	C	-0.301
5	H	0.204
6	H	0.195
7	H	0.195
8	H	0.204
9	H	0.195
10	H	0.195

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	-25.145	2.140	0.000
y	2.140	-17.742	0.000
z	0.000	0.000	-24.937

Traceless
	x	y	z
x	-3.805	2.140	0.000
y	2.140	7.299	0.000
z	0.000	0.000	-3.494

Polar
3z²-r²	-6.987
x²-y²	-7.403
xy	2.140
xz	0.000
yz	0.000

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

	x	y	z
x	3.839	0.239	0.000
y	0.239	6.537	0.000
z	0.000	0.000	3.387

<r²> (average value of r²) Å²

<r²>	95.175
(<r²>)^1/2	9.756

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-228.910099
Energy at 298.15K	-228.917089
Nuclear repulsion energy	130.963345

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3015	0.66
2	A	3105	2996	74.14
3	A	3039	2933	12.26
4	A	1584	1529	0.07
5	A	1534	1480	9.02
6	A	1483	1431	0.03
7	A	1217	1174	0.18
8	A	1153	1113	0.09
9	A	1024	988	2.58
10	A	850	820	1.74
11	A	435	419	2.78
12	A	223	215	2.00
13	A	44	42	10.31
14	B	3124	3015	37.41
15	B	3103	2994	14.13
16	B	3036	2930	49.21
17	B	1579	1523	22.84
18	B	1534	1480	2.74
19	B	1464	1413	11.96
20	B	1162	1122	0.74
21	B	1146	1106	1.87
22	B	969	935	51.06
23	B	372	359	9.27
24	B	230	222	4.96

Unscaled Zero Point Vibrational Energy (zpe) 18266.9 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 17625.7 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 B3LYP/3-21G

A	B	C
0.77232	0.15168	0.14611

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.437	0.624	-0.338
O2	-0.437	-0.624	-0.338
C3	-0.437	1.636	0.254
C4	0.437	-1.636	0.254
H5	0.156	2.555	0.228
H6	-1.348	1.765	-0.338
H7	-0.700	1.388	1.288
H8	-0.156	-2.555	0.228
H9	1.348	-1.765	-0.338
H10	0.700	-1.388	1.288

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5236	1.4628	2.3356	2.0320	2.1193	2.1266	3.2826	2.5564	2.5999
O2	1.5236		2.3356	1.4628	3.2826	2.5564	2.5999	2.0320	2.1193	2.1266
C3	1.4628	2.3356		3.3860	1.0944	1.0941	1.0950	4.1999	3.8862	3.3918
C4	2.3356	1.4628	3.3860		4.1999	3.8862	3.3918	1.0944	1.0941	1.0950
H5	2.0320	3.2826	1.0944	4.1999		1.7908	1.7940	5.1191	4.5169	4.1189
H6	2.1193	2.5564	1.0941	3.8862	1.7908		1.7902	4.5169	4.4420	4.0964
H7	2.1266	2.5999	1.0950	3.3918	1.7940	1.7902		4.1189	4.0964	3.1093
H8	3.2826	2.0320	4.1999	1.0944	5.1191	4.5169	4.1189		1.7908	1.7940
H9	2.5564	2.1193	3.8862	1.0941	4.5169	4.4420	4.0964	1.7908		1.7902
H10	2.5999	2.1266	3.3918	1.0950	4.1189	4.0964	3.1093	1.7940	1.7902

picture of dimethylperoxide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.879	O1	C3	H5	104.307
O1	C3	H6	111.141	O1	C3	H7	111.680
O2	O1	C3	102.879	O2	C4	H8	104.307
O2	C4	H9	111.141	O2	C4	H10	111.680
H5	C3	H6	109.819	H5	C3	H7	110.047
H6	C3	H7	109.727	H8	C4	H9	109.819
H8	C4	H10	110.047	H9	C4	H10	109.727

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.286
2	O	-0.286
3	C	-0.304
4	C	-0.304
5	H	0.203
6	H	0.200
7	H	0.187
8	H	0.203
9	H	0.200
10	H	0.187

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	1.443	1.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.068	-2.061	0.000
y	-2.061	-18.562	0.000
z	0.000	0.000	-25.277

Traceless
	x	y	z
x	-3.148	-2.061	0.000
y	-2.061	6.610	0.000
z	0.000	0.000	-3.462

Polar
3z²-r²	-6.925
x²-y²	-6.505
xy	-2.061
xz	0.000
yz	0.000

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

	x	y	z
x	3.767	-0.176	0.000
y	-0.176	6.384	0.000
z	0.000	0.000	3.434

<r²> (average value of r²) Å²

<r²>	92.082
(<r²>)^1/2	9.596

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)