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 HF/6-31G(2df,p)

	hartrees
Energy at 0K	-228.853959
Energy at 298.15K
Nuclear repulsion energy	136.556646

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3273	2964	0.00
2	A_g	3175	2875	0.00
3	A_g	1642	1486	0.00
4	A_g	1595	1444	0.00
5	A_g	1403	1270	0.00
6	A_g	1292	1170	0.00
7	A_g	997	903	0.00
8	A_g	543	492	0.00
9	A_u	3243	2936	104.48
10	A_u	1595	1444	7.56
11	A_u	1282	1161	5.68
12	A_u	223	202	2.62
13	A_u	15i	14i	11.94
14	B_g	3242	2936	0.00
15	B_g	1595	1444	0.00
16	B_g	1288	1166	0.00
17	B_g	282	255	0.00
18	B_u	3273	2964	57.21
19	B_u	3171	2871	100.25
20	B_u	1635	1480	19.30
21	B_u	1582	1432	21.55
22	B_u	1294	1172	9.89
23	B_u	1181	1070	180.53
24	B_u	337	305	10.64

Unscaled Zero Point Vibrational Energy (zpe) 19562.3 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 17713.7 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 HF/6-31G(2df,p)

A	B	C
1.13526	0.15762	0.14600

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.417	0.555	0.000
O2	0.417	-0.555	0.000
C3	0.417	1.670	0.000
C4	-0.417	-1.670	0.000
H5	-0.241	2.530	0.000
H6	1.043	1.686	0.887
H7	1.043	1.686	-0.887
H8	0.241	-2.530	0.000
H9	-1.043	-1.686	0.887
H10	-1.043	-1.686	-0.887

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.3892	1.3931	2.2257	1.9831	2.0490	2.0490	3.1550	2.4905	2.4905
O2	1.3892		2.2257	1.3931	3.1550	2.4905	2.4905	1.9831	2.0490	2.0490
C3	1.3931	2.2257		3.4437	1.0828	1.0852	1.0852	4.2046	3.7667	3.7667
C4	2.2257	1.3931	3.4437		4.2046	3.7667	3.7667	1.0828	1.0852	1.0852
H5	1.9831	3.1550	1.0828	4.2046		1.7737	1.7737	5.0837	4.3831	4.3831
H6	2.0490	2.4905	1.0852	3.7667	1.7737		1.7732	4.3831	3.9658	4.3442
H7	2.0490	2.4905	1.0852	3.7667	1.7737	1.7732		4.3831	4.3442	3.9658
H8	3.1550	1.9831	4.2046	1.0828	5.0837	4.3831	4.3831		1.7737	1.7737
H9	2.4905	2.0490	3.7667	1.0852	4.3831	3.9658	4.3442	1.7737		1.7732
H10	2.4905	2.0490	3.7667	1.0852	4.3831	4.3442	3.9658	1.7737	1.7732

picture of dimethylperoxide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	106.254	O1	C3	H5	105.762
O1	C3	H6	110.929	O1	C3	H7	110.929
O2	O1	C3	106.254	O2	C4	H8	105.762
O2	C4	H9	110.929	O2	C4	H10	110.929
H5	C3	H6	109.797	H5	C3	H7	109.797
H6	C3	H7	109.563	H8	C4	H9	109.797
H8	C4	H10	109.797	H9	C4	H10	109.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.275
2	O	-0.275
3	C	-0.146
4	C	-0.146
5	H	0.149
6	H	0.136
7	H	0.136
8	H	0.149
9	H	0.136
10	H	0.136

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	-25.337	1.779	0.000
y	1.779	-18.673	0.000
z	0.000	0.000	-24.876

Traceless
	x	y	z
x	-3.563	1.779	0.000
y	1.779	6.433	0.000
z	0.000	0.000	-2.871

Polar
3z²-r²	-5.741
x²-y²	-6.664
xy	1.779
xz	0.000
yz	0.000

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

	x	y	z
x	4.093	0.032	0.000
y	0.032	6.126	0.000
z	0.000	0.000	3.956

<r²> (average value of r²) Å²

<r²>	89.432
(<r²>)^1/2	9.457

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-228.854200
Energy at 298.15K	-228.861566
Nuclear repulsion energy	137.244013

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	2960	0.47
2	A	3241	2935	77.55
3	A	3172	2872	22.07
4	A	1639	1484	0.09
5	A	1598	1447	4.87
6	A	1597	1446	0.88
7	A	1371	1242	1.26
8	A	1293	1170	0.03
9	A	1273	1153	13.41
10	A	991	897	7.40
11	A	513	465	3.87
12	A	235	213	1.36
13	A	62	56	8.39
14	B	3269	2960	59.80
15	B	3239	2933	31.65
16	B	3167	2867	65.45
17	B	1632	1478	16.82
18	B	1597	1446	1.52
19	B	1582	1432	19.43
20	B	1314	1189	6.67
21	B	1282	1161	6.26
22	B	1162	1053	126.82
23	B	464	421	6.19
24	B	248	225	3.39

Unscaled Zero Point Vibrational Energy (zpe) 19604.4 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 17751.8 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 HF/6-31G(2df,p)

A	B	C
0.83805	0.16407	0.16318

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.376	0.581	-0.370
O2	-0.376	-0.581	-0.370
C3	-0.376	1.564	0.275
C4	0.376	-1.564	0.275
H5	0.223	2.466	0.237
H6	-1.318	1.729	-0.237
H7	-0.567	1.297	1.310
H8	-0.223	-2.466	0.237
H9	1.318	-1.729	-0.237
H10	0.567	-1.297	1.310

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.3833	1.3953	2.2398	1.9861	2.0499	2.0553	3.1638	2.4978	2.5268
O2	1.3833		2.2398	1.3953	3.1638	2.4978	2.5268	1.9861	2.0499	2.0553
C3	1.3953	2.2398		3.2168	1.0833	1.0848	1.0860	4.0329	3.7376	3.1848
C4	2.2398	1.3953	3.2168		4.0329	3.7376	3.1848	1.0833	1.0848	1.0860
H5	1.9861	3.1638	1.0833	4.0329		1.7726	1.7734	4.9520	4.3607	3.9277
H6	2.0499	2.4978	1.0848	3.7376	1.7726		1.7725	4.3607	4.3471	3.8856
H7	2.0553	2.5268	1.0860	3.1848	1.7734	1.7725		3.9277	3.8856	2.8306
H8	3.1638	1.9861	4.0329	1.0833	4.9520	4.3607	3.9277		1.7726	1.7734
H9	2.4978	2.0499	3.7376	1.0848	4.3607	4.3471	3.8856	1.7726		1.7725
H10	2.5268	2.0553	3.1848	1.0860	3.9277	3.8856	2.8306	1.7734	1.7725

picture of dimethylperoxide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	107.425	O1	C3	H5	105.820
O1	C3	H6	110.868	O1	C3	H7	111.245
O2	O1	C3	107.425	O2	C4	H8	105.820
O2	C4	H9	110.868	O2	C4	H10	111.245
H5	C3	H6	109.691	H5	C3	H7	109.672
H6	C3	H7	109.480	H8	C4	H9	109.691
H8	C4	H10	109.672	H9	C4	H10	109.480

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.271
2	O	-0.271
3	C	-0.144
4	C	-0.144
5	H	0.148
6	H	0.140
7	H	0.127
8	H	0.148
9	H	0.140
10	H	0.127

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	1.504	1.504
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.211	-1.639	0.000
y	-1.639	-19.526	0.000
z	0.000	0.000	-25.330

Traceless
	x	y	z
x	-2.783	-1.639	0.000
y	-1.639	5.745	0.000
z	0.000	0.000	-2.961

Polar
3z²-r²	-5.923
x²-y²	-5.685
xy	-1.639
xz	0.000
yz	0.000

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

	x	y	z
x	4.053	-0.023	0.000
y	-0.023	5.979	0.000
z	0.000	0.000	3.942

<r²> (average value of r²) Å²

<r²>	85.759
(<r²>)^1/2	9.261

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: HF/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: HF/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)