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 wB97X-D/6-311G**

	hartrees
Energy at 0K	-230.146517
Energy at 298.15K
HF Energy	-230.146517
Nuclear repulsion energy	134.696999

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3148	3011	0.00
2	A_g	3024	2892	0.00
3	A_g	1519	1453	0.00
4	A_g	1461	1398	0.00
5	A_g	1285	1229	0.00
6	A_g	1130	1081	0.00
7	A_g	893	854	0.00
8	A_g	503	481	0.00
9	A_u	3091	2957	98.71
10	A_u	1467	1404	15.47
11	A_u	1183	1132	1.78
12	A_u	214	205	4.61
13	A_u	29i	27i	10.62
14	B_g	3091	2956	0.00
15	B_g	1466	1403	0.00
16	B_g	1189	1137	0.00
17	B_g	274	262	0.00
18	B_u	3148	3011	33.21
19	B_u	3020	2889	100.12
20	B_u	1512	1446	26.28
21	B_u	1453	1390	2.91
22	B_u	1183	1132	12.98
23	B_u	1093	1045	119.85
24	B_u	309	296	11.68

Unscaled Zero Point Vibrational Energy (zpe) 18314.1 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 17517.5 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 wB97X-D/6-311G**

A	B	C
1.07826	0.15463	0.14265

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.427	0.570	0.000
O2	0.427	-0.570	0.000
C3	0.427	1.684	0.000
C4	-0.427	-1.684	0.000
H5	-0.237	2.548	0.000
H6	1.058	1.700	0.896
H7	1.058	1.700	-0.896
H8	0.237	-2.548	0.000
H9	-1.058	-1.700	0.896
H10	-1.058	-1.700	-0.896

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4244	1.4039	2.2535	1.9875	2.0705	2.0705	3.1881	2.5206	2.5206
O2	1.4244		2.2535	1.4039	3.1881	2.5206	2.5206	1.9875	2.0705	2.0705
C3	1.4039	2.2535		3.4741	1.0904	1.0957	1.0957	4.2362	3.8026	3.8026
C4	2.2535	1.4039	3.4741		4.2362	3.8026	3.8026	1.0904	1.0957	1.0957
H5	1.9875	3.1881	1.0904	4.2362		1.7888	1.7888	5.1185	4.4188	4.4188
H6	2.0705	2.5206	1.0957	3.8026	1.7888		1.7912	4.4188	4.0055	4.3877
H7	2.0705	2.5206	1.0957	3.8026	1.7888	1.7912		4.4188	4.3877	4.0055
H8	3.1881	1.9875	4.2362	1.0904	5.1185	4.4188	4.4188		1.7888	1.7888
H9	2.5206	2.0705	3.8026	1.0957	4.4188	4.0055	4.3877	1.7888		1.7912
H10	2.5206	2.0705	3.8026	1.0957	4.4188	4.3877	4.0055	1.7888	1.7912

picture of dimethylperoxide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	105.639	O1	C3	H5	104.959
O1	C3	H6	111.258	O1	C3	H7	111.258
O2	O1	C3	105.639	O2	C4	H8	104.959
O2	C4	H9	111.258	O2	C4	H10	111.258
H5	C3	H6	109.816	H5	C3	H7	109.816
H6	C3	H7	109.639	H8	C4	H9	109.816
H8	C4	H10	109.816	H9	C4	H10	109.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.244
2	O	-0.244
3	C	-0.099
4	C	-0.099
5	H	0.123
6	H	0.110
7	H	0.110
8	H	0.123
9	H	0.110
10	H	0.110

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	-25.579	1.775	0.000
y	1.775	-18.524	0.000
z	0.000	0.000	-25.090

Traceless
	x	y	z
x	-3.771	1.775	0.000
y	1.775	6.810	0.000
z	0.000	0.000	-3.039

Polar
3z²-r²	-6.077
x²-y²	-7.054
xy	1.775
xz	0.000
yz	0.000

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

	x	y	z
x	4.396	0.208	0.000
y	0.208	6.528	0.000
z	0.000	0.000	4.135

<r²> (average value of r²) Å²

<r²>	91.142
(<r²>)^1/2	9.547

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-230.146900
Energy at 298.15K	-230.154154
HF Energy	-230.146900
Nuclear repulsion energy	135.539393

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3006	1.29
2	A	3096	2962	64.66
3	A	3025	2893	28.72
4	A	1527	1461	0.31
5	A	1471	1407	6.82
6	A	1468	1404	3.04
7	A	1253	1199	1.20
8	A	1189	1138	1.32
9	A	1104	1056	9.17
10	A	890	851	5.12
11	A	468	448	4.71
12	A	243	232	1.05
13	A	74	71	8.14
14	B	3143	3006	35.60
15	B	3095	2960	34.21
16	B	3021	2890	53.98
17	B	1521	1455	21.49
18	B	1469	1405	3.19
19	B	1455	1392	5.58
20	B	1210	1158	5.39
21	B	1187	1135	3.71
22	B	1064	1018	71.35
23	B	449	430	8.16
24	B	246	235	3.40

Unscaled Zero Point Vibrational Energy (zpe) 18405.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 17604.6 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 wB97X-D/6-311G**

A	B	C
0.75797	0.16404	0.16234

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.392	0.606	-0.370
O2	0.392	-0.606	-0.370
C3	0.392	1.585	0.276
C4	-0.392	-1.585	0.276
H5	-0.202	2.501	0.235
H6	0.584	1.314	1.320
H7	1.340	1.736	-0.249
H8	0.202	-2.501	0.235
H9	-0.584	-1.314	1.320
H10	-1.340	-1.736	-0.249

Atom - Atom Distances (Å)

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4441	1.4116	2.2847	1.9981	2.0758	2.0718	3.2206	2.5648	2.5296
O2	1.4441		2.2847	1.4116	3.2206	2.5648	2.5296	1.9981	2.0758	2.0718
C3	1.4116	2.2847		3.2663	1.0924	1.0951	1.0935	4.0909	3.2320	3.7827
C4	2.2847	1.4116	3.2663		4.0909	3.2320	3.7827	1.0924	1.0951	1.0935
H5	1.9981	3.2206	1.0924	4.0909		1.7899	1.7874	5.0181	3.9843	4.4138
H6	2.0758	2.5648	1.0951	3.2320	1.7899		1.7917	3.9843	2.8751	3.9321
H7	2.0718	2.5296	1.0935	3.7827	1.7874	1.7917		4.4138	3.9321	4.3860
H8	3.2206	1.9981	4.0909	1.0924	5.0181	3.9843	4.4138		1.7899	1.7874
H9	2.5648	2.0758	3.2320	1.0951	3.9843	2.8751	3.9321	1.7899		1.7917
H10	2.5296	2.0718	3.7827	1.0935	4.4138	3.9321	4.3860	1.7874	1.7917

picture of dimethylperoxide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	106.270	O1	C3	H5	105.162
O1	C3	H6	111.185	O1	C3	H7	110.951
O2	O1	C3	106.270	O2	C4	H8	105.162
O2	C4	H9	111.185	O2	C4	H10	110.951
H5	C3	H6	109.823	H5	C3	H7	109.717
H6	C3	H7	109.900	H8	C4	H9	109.823
H8	C4	H10	109.717	H9	C4	H10	109.900

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.234
2	O	-0.234
3	C	-0.107
4	C	-0.107
5	H	0.123
6	H	0.101
7	H	0.116
8	H	0.123
9	H	0.101
10	H	0.116

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	1.698	1.698
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.411	1.629	0.000
y	1.629	-19.603	0.000
z	0.000	0.000	-25.680

Traceless
	x	y	z
x	-2.770	1.629	0.000
y	1.629	5.943	0.000
z	0.000	0.000	-3.173

Polar
3z²-r²	-6.346
x²-y²	-5.808
xy	1.629
xz	0.000
yz	0.000

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

	x	y	z
x	4.304	0.149	0.000
y	0.149	6.365	0.000
z	0.000	0.000	4.147

<r²> (average value of r²) Å²

<r²>	86.514
(<r²>)^1/2	9.301

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)