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/6-31G*

	hartrees
Energy at 0K	-230.161080
Energy at 298.15K	-230.168026
Nuclear repulsion energy	133.522726

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3138	3013	0.00
2	A_g	3031	2910	0.00
3	A_g	1550	1489	0.00
4	A_g	1477	1419	0.00
5	A_g	1279	1228	0.00
6	A_g	1083	1040	0.00
7	A_g	849	815	0.00
8	A_g	486	467	0.00
9	A_u	3092	2969	104.50
10	A_u	1488	1429	8.39
11	A_u	1187	1140	1.47
12	A_u	209	201	3.51
13	A_u	16	15	10.73
14	B_g	3091	2968	0.00
15	B_g	1488	1428	0.00
16	B_g	1193	1146	0.00
17	B_g	266	256	0.00
18	B_u	3138	3013	36.73
19	B_u	3027	2907	98.92
20	B_u	1543	1482	26.21
21	B_u	1466	1408	10.56
22	B_u	1184	1137	11.09
23	B_u	1072	1030	106.72
24	B_u	304	292	11.16

Unscaled Zero Point Vibrational Energy (zpe) 18327.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 17600.0 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/6-31G*

A	B	C
1.04724	0.15245	0.14026

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.440	0.587	0.000
O2	0.440	-0.587	0.000
C3	0.440	1.691	0.000
C4	-0.440	-1.691	0.000
H5	-0.215	2.567	0.000
H6	1.073	1.701	0.897
H7	1.073	1.701	-0.897
H8	0.215	-2.567	0.000
H9	-1.073	-1.701	0.897
H10	-1.073	-1.701	-0.897

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4677	1.4121	2.2781	1.9928	2.0818	2.0818	3.2218	2.5374	2.5374
O2	1.4677		2.2781	1.4121	3.2218	2.5374	2.5374	1.9928	2.0818	2.0818
C3	1.4121	2.2781		3.4948	1.0944	1.0977	1.0977	4.2642	3.8206	3.8206
C4	2.2781	1.4121	3.4948		4.2642	3.8206	3.8206	1.0944	1.0977	1.0977
H5	1.9928	3.2218	1.0944	4.2642		1.7932	1.7932	5.1525	4.4445	4.4445
H6	2.0818	2.5374	1.0977	3.8206	1.7932		1.7944	4.4445	4.0212	4.4035
H7	2.0818	2.5374	1.0977	3.8206	1.7932	1.7944		4.4445	4.4035	4.0212
H8	3.2218	1.9928	4.2642	1.0944	5.1525	4.4445	4.4445		1.7932	1.7932
H9	2.5374	2.0818	3.8206	1.0977	4.4445	4.0212	4.4035	1.7932		1.7944
H10	2.5374	2.0818	3.8206	1.0977	4.4445	4.4035	4.0212	1.7932	1.7944

picture of dimethylperoxide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	104.554	O1	C3	H5	104.608
O1	C3	H6	111.472	O1	C3	H7	111.472
O2	O1	C3	104.554	O2	C4	H8	104.608
O2	C4	H9	111.472	O2	C4	H10	111.472
H5	C3	H6	109.769	H5	C3	H7	109.769
H6	C3	H7	109.638	H8	C4	H9	109.769
H8	C4	H10	109.769	H9	C4	H10	109.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.282
2	O	-0.282
3	C	-0.177
4	C	-0.177
5	H	0.161
6	H	0.149
7	H	0.149
8	H	0.161
9	H	0.149
10	H	0.149

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	-25.325	1.704	0.000
y	1.704	-18.520	0.000
z	0.000	0.000	-25.036

Traceless
	x	y	z
x	-3.547	1.704	0.000
y	1.704	6.661	0.000
z	0.000	0.000	-3.114

Polar
3z²-r²	-6.228
x²-y²	-6.805
xy	1.704
xz	0.000
yz	0.000

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

	x	y	z
x	4.151	0.192	0.000
y	0.192	6.520	0.000
z	0.000	0.000	3.879

<r²> (average value of r²) Å²

<r²>	92.263
(<r²>)^1/2	9.605

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-230.161127
Energy at 298.15K	-230.168189
Nuclear repulsion energy	134.023569

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3007	1.48
2	A	3095	2972	78.48
3	A	3030	2910	18.73
4	A	1546	1484	0.00
5	A	1493	1434	6.03
6	A	1480	1421	0.02
7	A	1255	1205	0.55
8	A	1188	1141	0.99
9	A	1066	1024	7.01
10	A	842	809	2.28
11	A	461	442	3.11
12	A	234	225	1.95
13	A	31	30	8.45
14	B	3131	3007	39.93
15	B	3093	2970	23.59
16	B	3026	2906	69.65
17	B	1539	1478	22.50
18	B	1493	1433	1.59
19	B	1467	1409	12.17
20	B	1201	1154	3.95
21	B	1184	1137	5.65
22	B	1053	1011	78.06
23	B	405	389	7.39
24	B	242	233	4.12

Unscaled Zero Point Vibrational Energy (zpe) 18343.5 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 17615.3 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/6-31G*

A	B	C
0.81853	0.15733	0.15352

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.405	0.609	-0.344
O2	0.405	-0.609	-0.344
C3	0.405	1.602	0.257
C4	-0.405	-1.602	0.257
H5	-0.201	2.514	0.216
H6	0.641	1.360	1.301
H7	1.335	1.755	-0.305
H8	0.201	-2.514	0.216
H9	-0.641	-1.360	1.301
H10	-1.335	-1.755	-0.305

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4621	1.4152	2.2912	1.9958	2.0890	2.0833	3.2296	2.5765	2.5406
O2	1.4621		2.2912	1.4152	3.2296	2.5765	2.5406	1.9958	2.0890	2.0833
C3	1.4152	2.2912		3.3050	1.0951	1.0980	1.0971	4.1210	3.3102	3.8225
C4	2.2912	1.4152	3.3050		4.1210	3.3102	3.8225	1.0951	1.0980	1.0971
H5	1.9958	3.2296	1.0951	4.1210		1.7937	1.7904	5.0432	4.0464	4.4472
H6	2.0890	2.5765	1.0980	3.3102	1.7937		1.7939	4.0464	3.0063	4.0230
H7	2.0833	2.5406	1.0971	3.8225	1.7904	1.7939		4.4472	4.0230	4.4097
H8	3.2296	1.9958	4.1210	1.0951	5.0432	4.0464	4.4472		1.7937	1.7904
H9	2.5765	2.0890	3.3102	1.0980	4.0464	3.0063	4.0230	1.7937		1.7939
H10	2.5406	2.0833	3.8225	1.0971	4.4472	4.0230	4.4097	1.7904	1.7939

picture of dimethylperoxide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	105.550	O1	C3	H5	104.598
O1	C3	H6	111.828	O1	C3	H7	111.416
O2	O1	C3	105.550	O2	C4	H8	104.598
O2	C4	H9	111.828	O2	C4	H10	111.416
H5	C3	H6	109.747	H5	C3	H7	109.515
H6	C3	H7	109.614	H8	C4	H9	109.747
H8	C4	H10	109.515	H9	C4	H10	109.614

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.278
2	O	-0.278
3	C	-0.176
4	C	-0.176
5	H	0.159
6	H	0.142
7	H	0.153
8	H	0.159
9	H	0.142
10	H	0.153

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	1.339	1.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.235	1.638	0.000
y	1.638	-19.253	0.000
z	0.000	0.000	-25.371

Traceless
	x	y	z
x	-2.923	1.638	0.000
y	1.638	6.050	0.000
z	0.000	0.000	-3.127

Polar
3z²-r²	-6.254
x²-y²	-5.982
xy	1.638
xz	0.000
yz	0.000

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

	x	y	z
x	4.087	0.137	0.000
y	0.137	6.388	0.000
z	0.000	0.000	3.890

<r²> (average value of r²) Å²

<r²>	89.174
(<r²>)^1/2	9.443

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: B3LYP/6-31G*

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/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)