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 M06-2X/3-21G*

	hartrees
Energy at 0K	-228.792832
Energy at 298.15K	-228.800057
HF Energy	-228.792832
Nuclear repulsion energy	131.500154

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3206	3037	0.00
2	A_g	3121	2957	0.00
3	A_g	1606	1522	0.00
4	A_g	1504	1425	0.00
5	A_g	1272	1205	0.00
6	A_g	1130	1070	0.00
7	A_g	910	862	0.00
8	A_g	476	451	0.00
9	A_u	3194	3025	61.94
10	A_u	1552	1470	13.68
11	A_u	1187	1125	0.14
12	A_u	274	259	2.52
13	A_u	84	79	16.20
14	B_g	3193	3025	0.00
15	B_g	1552	1470	0.00
16	B_g	1193	1130	0.00
17	B_g	297	282	0.00
18	B_u	3206	3037	22.50
19	B_u	3119	2955	42.36
20	B_u	1600	1516	22.66
21	B_u	1490	1411	5.25
22	B_u	1177	1115	3.01
23	B_u	1044	989	71.70
24	B_u	297	281	15.17

Unscaled Zero Point Vibrational Energy (zpe) 18842.1 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 17847.2 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 M06-2X/3-21G*

A	B	C
0.98860	0.14932	0.13650

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.463	0.591	0.000
O2	0.463	-0.591	0.000
C3	0.463	1.711	0.000
C4	-0.463	-1.711	0.000
H5	-0.172	2.599	0.000
H6	1.091	1.693	0.894
H7	1.091	1.693	-0.894
H8	0.172	-2.599	0.000
H9	-1.091	-1.693	0.894
H10	-1.091	-1.693	-0.894

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5014	1.4542	2.3020	2.0296	2.1048	2.1048	3.2527	2.5316	2.5316
O2	1.5014		2.3020	1.4542	3.2527	2.5316	2.5316	2.0296	2.1048	2.1048
C3	1.4542	2.3020		3.5459	1.0921	1.0924	1.0924	4.3204	3.8478	3.8478
C4	2.3020	1.4542	3.5459		4.3204	3.8478	3.8478	1.0921	1.0924	1.0924
H5	2.0296	3.2527	1.0921	4.3204		1.7933	1.7933	5.2100	4.4797	4.4797
H6	2.1048	2.5316	1.0924	3.8478	1.7933		1.7882	4.4797	4.0282	4.4072
H7	2.1048	2.5316	1.0924	3.8478	1.7933	1.7882		4.4797	4.4072	4.0282
H8	3.2527	2.0296	4.3204	1.0921	5.2100	4.4797	4.4797		1.7933	1.7933
H9	2.5316	2.1048	3.8478	1.0924	4.4797	4.0282	4.4072	1.7933		1.7882
H10	2.5316	2.1048	3.8478	1.0924	4.4797	4.4072	4.0282	1.7933	1.7882

picture of dimethylperoxide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.297	O1	C3	H5	104.808
O1	C3	H6	110.682	O1	C3	H7	110.682
O2	O1	C3	102.297	O2	C4	H8	104.808
O2	C4	H9	110.682	O2	C4	H10	110.682
H5	C3	H6	110.356	H5	C3	H7	110.356
H6	C3	H7	109.864	H8	C4	H9	110.356
H8	C4	H10	110.356	H9	C4	H10	109.864

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.318
2	O	-0.318
3	C	-0.301
4	C	-0.301
5	H	0.211
6	H	0.204
7	H	0.204
8	H	0.211
9	H	0.204
10	H	0.204

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	-25.327	2.339	0.000
y	2.339	-17.606	0.000
z	0.000	0.000	-24.991

Traceless
	x	y	z
x	-4.028	2.339	0.000
y	2.339	7.553	0.000
z	0.000	0.000	-3.525

Polar
3z²-r²	-7.049
x²-y²	-7.721
xy	2.339
xz	0.000
yz	0.000

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

	x	y	z
x	3.690	0.127	0.000
y	0.127	6.182	0.000
z	0.000	0.000	3.296

<r²> (average value of r²) Å²

<r²>	93.875
(<r²>)^1/2	9.689

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-228.793071
Energy at 298.15K	-228.800372
HF Energy	-228.793071
Nuclear repulsion energy	132.544073

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3020	8.34
2	A	3146	2980	19.68
3	A	3069	2907	25.85
4	A	1592	1508	0.80
5	A	1550	1469	9.65
6	A	1501	1422	0.89
7	A	1231	1166	0.26
8	A	1180	1118	0.00
9	A	1104	1046	3.64
10	A	903	856	3.83
11	A	446	422	4.92
12	A	273	258	0.51
13	A	89	84	9.20
14	B	3188	3020	31.31
15	B	3145	2979	17.41
16	B	3068	2906	12.13
17	B	1587	1503	18.81
18	B	1549	1467	4.55
19	B	1482	1404	7.47
20	B	1191	1128	0.86
21	B	1176	1114	2.11
22	B	1014	961	41.77
23	B	431	408	10.93
24	B	272	258	4.15

Unscaled Zero Point Vibrational Energy (zpe) 18687.2 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 17700.5 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 M06-2X/3-21G*

A	B	C
0.67740	0.16045	0.15889

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.408	0.628	-0.448
O2	0.408	-0.628	-0.448
C3	0.408	1.549	0.336
C4	-0.408	-1.549	0.336
H5	-0.157	2.484	0.346
H6	0.542	1.181	1.357
H7	1.381	1.699	-0.136
H8	0.157	-2.484	0.346
H9	-0.542	-1.181	1.357
H10	-1.381	-1.699	-0.136

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4977	1.4588	2.3137	2.0341	2.1136	2.1080	3.2607	2.5589	2.5413
O2	1.4977		2.3137	1.4588	3.2607	2.5589	2.5413	2.0341	2.1136	2.1080
C3	1.4588	2.3137		3.2035	1.0921	1.0939	1.0915	4.0404	3.0656	3.7378
C4	2.3137	1.4588	3.2035		4.0404	3.0656	3.7378	1.0921	1.0939	1.0915
H5	2.0341	3.2607	1.0921	4.0404		1.7910	1.7921	4.9772	3.8209	4.3848
H6	2.1136	2.5589	1.0939	3.0656	1.7910		1.7890	3.8209	2.5990	3.7712
H7	2.1080	2.5413	1.0915	3.7378	1.7921	1.7890		4.3848	3.7712	4.3786
H8	3.2607	2.0341	4.0404	1.0921	4.9772	3.8209	4.3848		1.7910	1.7921
H9	2.5589	2.1136	3.0656	1.0939	3.8209	2.5990	3.7712	1.7910		1.7890
H10	2.5413	2.1080	3.7378	1.0915	4.3848	3.7712	4.3786	1.7921	1.7890

picture of dimethylperoxide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.984	O1	C3	H5	104.857
O1	C3	H6	110.972	O1	C3	H7	110.672
O2	O1	C3	102.984	O2	C4	H8	104.857
O2	C4	H9	110.972	O2	C4	H10	110.672
H5	C3	H6	110.033	H5	C3	H7	110.314
H6	C3	H7	109.897	H8	C4	H9	110.033
H8	C4	H10	110.314	H9	C4	H10	109.897

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.305
2	O	-0.305
3	C	-0.308
4	C	-0.308
5	H	0.212
6	H	0.190
7	H	0.211
8	H	0.212
9	H	0.190
10	H	0.211

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	2.040	2.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.179	2.081	0.000
y	2.081	-19.106	0.000
z	0.000	0.000	-25.672

Traceless
	x	y	z
x	-2.790	2.081	0.000
y	2.081	6.319	0.000
z	0.000	0.000	-3.529

Polar
3z²-r²	-7.058
x²-y²	-6.073
xy	2.081
xz	0.000
yz	0.000

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

	x	y	z
x	3.592	0.072	0.000
y	0.072	5.924	0.000
z	0.000	0.000	3.359

<r²> (average value of r²) Å²

<r²>	88.198
(<r²>)^1/2	9.391

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: M06-2X/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: M06-2X/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)