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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-230.117199
Energy at 298.15K	-230.124093
HF Energy	-230.117199
Nuclear repulsion energy	132.876680

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3051	3011	0.00
2	A_g	2942	2903	0.00
3	A_g	1487	1468	0.00
4	A_g	1418	1400	0.00
5	A_g	1233	1217	0.00
6	A_g	995	982	0.00
7	A_g	778	768	0.00
8	A_g	467	461	0.00
9	A_u	3000	2961	101.95
10	A_u	1425	1406	13.25
11	A_u	1149	1134	1.50
12	A_u	209	206	3.49
13	A_u	27	27	9.94
14	B_g	3000	2961	0.00
15	B_g	1423	1405	0.00
16	B_g	1153	1138	0.00
17	B_g	263	260	0.00
18	B_u	3051	3011	30.87
19	B_u	2938	2900	122.75
20	B_u	1480	1461	27.81
21	B_u	1410	1392	2.43
22	B_u	1141	1126	16.44
23	B_u	1010	997	90.17
24	B_u	295	291	11.87

Unscaled Zero Point Vibrational Energy (zpe) 17673.0 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 17443.2 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 B97D3/6-311+G(3df,2p)

A	B	C
1.03901	0.15060	0.13859

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.442	0.597	0.000
O2	0.442	-0.597	0.000
C3	0.442	1.700	0.000
C4	-0.442	-1.700	0.000
H5	-0.217	2.575	0.000
H6	1.072	1.711	0.900
H7	1.072	1.711	-0.900
H8	0.217	-2.575	0.000
H9	-1.072	-1.711	0.900
H10	-1.072	-1.711	-0.900

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4859	1.4138	2.2974	1.9905	2.0840	2.0840	3.2396	2.5563	2.5563
O2	1.4859		2.2974	1.4138	3.2396	2.5563	2.5563	1.9905	2.0840	2.0840
C3	1.4138	2.2974		3.5138	1.0949	1.0982	1.0982	4.2811	3.8395	3.8395
C4	2.2974	1.4138	3.5138		4.2811	3.8395	3.8395	1.0949	1.0982	1.0982
H5	1.9905	3.2396	1.0949	4.2811		1.7933	1.7933	5.1678	4.4622	4.4622
H6	2.0840	2.5563	1.0982	3.8395	1.7933		1.7991	4.4622	4.0388	4.4213
H7	2.0840	2.5563	1.0982	3.8395	1.7933	1.7991		4.4622	4.4213	4.0388
H8	3.2396	1.9905	4.2811	1.0949	5.1678	4.4622	4.4622		1.7933	1.7933
H9	2.5563	2.0840	3.8395	1.0982	4.4622	4.0388	4.4213	1.7933		1.7991
H10	2.5563	2.0840	3.8395	1.0982	4.4622	4.4213	4.0388	1.7933	1.7991

picture of dimethylperoxide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	106.136	O1	C3	H5	104.795
O1	C3	H6	111.540	O1	C3	H7	111.540
O2	O1	C3	106.136	O2	C4	H8	104.795
O2	C4	H9	111.540	O2	C4	H10	111.540
H5	C3	H6	109.665	H5	C3	H7	109.665
H6	C3	H7	109.531	H8	C4	H9	109.665
H8	C4	H10	109.665	H9	C4	H10	109.531

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.418
2	O	-0.418
3	C	0.102
4	C	0.102
5	H	0.106
6	H	0.105
7	H	0.105
8	H	0.106
9	H	0.105
10	H	0.105

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	-25.989	1.548	0.000
y	1.548	-19.188	0.000
z	0.000	0.000	-25.542

Traceless
	x	y	z
x	-3.624	1.548	0.000
y	1.548	6.577	0.000
z	0.000	0.000	-2.953

Polar
3z²-r²	-5.907
x²-y²	-6.801
xy	1.548
xz	0.000
yz	0.000

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

	x	y	z
x	5.499	0.454	0.000
y	0.454	8.174	0.000
z	0.000	0.000	5.126

<r²> (average value of r²) Å²

<r²>	93.496
(<r²>)^1/2	9.669

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-230.117366
Energy at 298.15K	-230.124395
HF Energy	-230.117366
Nuclear repulsion energy	133.839183

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3043	3003	1.41
2	A	3007	2968	61.76
3	A	2942	2904	35.17
4	A	1481	1462	0.21
5	A	1431	1412	8.22
6	A	1421	1403	0.00
7	A	1200	1184	1.32
8	A	1150	1135	1.09
9	A	972	959	9.61
10	A	769	759	2.17
11	A	433	427	3.87
12	A	224	221	1.41
13	A	58	57	6.64
14	B	3043	3004	34.22
15	B	3005	2966	39.35
16	B	2938	2900	64.04
17	B	1475	1456	20.53
18	B	1430	1411	3.45
19	B	1409	1391	3.15
20	B	1165	1150	6.23
21	B	1145	1130	5.72
22	B	983	970	51.20
23	B	425	420	9.09
24	B	233	230	3.31

Unscaled Zero Point Vibrational Energy (zpe) 17690.0 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 17460.0 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 B97D3/6-311+G(3df,2p)

A	B	C
0.72947	0.16041	0.15847

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.383	0.630	-0.430
O2	0.383	-0.630	-0.430
C3	0.383	1.558	0.321
C4	-0.383	-1.558	0.321
H5	-0.201	2.485	0.285
H6	0.501	1.239	1.365
H7	1.367	1.726	-0.134
H8	0.201	-2.485	0.285
H9	-0.501	-1.239	1.365
H10	-1.367	-1.726	-0.134

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4745	1.4184	2.3136	1.9966	2.0917	2.0858	3.2491	2.5943	2.5702
O2	1.4745		2.3136	1.4184	3.2491	2.5943	2.5702	1.9966	2.0917	2.0858
C3	1.4184	2.3136		3.2095	1.0958	1.0986	1.0971	4.0478	3.1141	3.7489
C4	2.3136	1.4184	3.2095		4.0478	3.1141	3.7489	1.0958	1.0986	1.0971
H5	1.9966	3.2491	1.0958	4.0478		1.7920	1.7919	4.9865	3.8891	4.3894
H6	2.0917	2.5943	1.0986	3.1141	1.7920		1.7984	3.8891	2.6730	3.8114
H7	2.0858	2.5702	1.0971	3.7489	1.7919	1.7984		4.3894	3.8114	4.4032
H8	3.2491	1.9966	4.0478	1.0958	4.9865	3.8891	4.3894		1.7920	1.7919
H9	2.5943	2.0917	3.1141	1.0986	3.8891	2.6730	3.8114	1.7920		1.7984
H10	2.5702	2.0858	3.7489	1.0971	4.3894	3.8114	4.4032	1.7919	1.7984

picture of dimethylperoxide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	106.722	O1	C3	H5	104.886
O1	C3	H6	111.445	O1	C3	H7	111.190
O2	O1	C3	106.722	O2	C4	H8	104.886
O2	C4	H9	111.445	O2	C4	H10	111.190
H5	C3	H6	109.754	H5	C3	H7	109.568
H6	C3	H7	109.878	H8	C4	H9	109.754
H8	C4	H10	109.568	H9	C4	H10	109.878

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.410
2	O	-0.410
3	C	0.094
4	C	0.094
5	H	0.105
6	H	0.103
7	H	0.108
8	H	0.105
9	H	0.103
10	H	0.108

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	1.618	1.618
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.795	1.427	0.000
y	1.427	-20.237	0.000
z	0.000	0.000	-26.117

Traceless
	x	y	z
x	-2.618	1.427	0.000
y	1.427	5.719	0.000
z	0.000	0.000	-3.101

Polar
3z²-r²	-6.201
x²-y²	-5.558
xy	1.427
xz	0.000
yz	0.000

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

	x	y	z
x	5.379	0.290	0.000
y	0.290	7.859	0.000
z	0.000	0.000	5.244

<r²> (average value of r²) Å²

<r²>	88.438
(<r²>)^1/2	9.404

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)