CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	C2V	¹A₁

Conformer 1 (C2)

Jump to S1C2

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-269.552262
Energy at 298.15K	-269.561876
Nuclear repulsion energy	197.808360

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3015	5.57
2	A	3084	2954	75.07
3	A	3020	2893	59.48
4	A	3008	2882	22.33
5	A	1545	1480	5.30
6	A	1527	1463	0.00
7	A	1513	1450	3.56
8	A	1489	1427	0.89
9	A	1350	1293	0.80
10	A	1223	1172	30.47
11	A	1189	1139	11.98
12	A	1151	1102	81.83
13	A	942	902	4.14
14	A	603	578	5.71
15	A	321	307	4.96
16	A	156	150	0.28
17	A	102	98	2.35
18	B	3146	3014	52.73
19	B	3082	2953	8.70
20	B	3068	2939	56.13
21	B	3011	2884	107.65
22	B	1538	1473	5.90
23	B	1515	1451	0.19
24	B	1508	1445	8.79
25	B	1446	1385	24.12
26	B	1264	1211	15.32
27	B	1188	1138	4.45
28	B	1172	1123	176.54
29	B	1082	1037	186.64
30	B	958	917	65.36
31	B	456	437	5.38
32	B	221	212	17.20
33	B	138	132	2.10

Unscaled Zero Point Vibrational Energy (zpe) 25080.5 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 24027.1 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 B3LYPultrafine/6-31G*

A	B	C
0.34470	0.10738	0.10096

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.927
H2	-0.720	0.544	1.555
H3	0.720	-0.544	1.555
O4	0.775	0.887	0.165
O5	-0.775	-0.887	0.165
C6	0.000	1.829	-0.564
C7	0.000	-1.829	-0.564
H8	0.704	2.475	-1.094
H9	-0.704	-2.475	-1.094
H10	-0.662	1.338	-1.288
H11	-0.614	2.445	0.112
H12	0.662	-1.338	-1.288
H13	0.614	-2.445	0.112

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0994	1.0994	1.4035	1.4035	2.3600	2.3600	3.2720	3.2720	2.6710	2.6490	2.6710	2.6490
H2	1.0994		1.8054	2.0707	1.9958	2.5806	3.2619	3.5740	4.0161	2.9518	2.3885	3.6786	3.5766
H3	1.0994	1.8054		1.9958	2.0707	3.2619	2.5806	4.0161	3.5740	3.6786	3.5766	2.9518	2.3885
O4	1.4035	2.0707	1.9958		2.3564	1.4212	2.9172	2.0273	3.8827	2.0924	2.0877	2.6596	3.3360
O5	1.4035	1.9958	2.0707	2.3564		2.9172	1.4212	3.8827	2.0273	2.6596	3.3360	2.0924	2.0877
C6	2.3600	2.5806	3.2619	1.4212	2.9172		3.6584	1.0926	4.3934	1.0967	1.1011	3.3157	4.3703
C7	2.3600	3.2619	2.5806	2.9172	1.4212	3.6584		4.3934	1.0926	3.3157	4.3703	1.0967	1.1011
H8	3.2720	3.5740	4.0161	2.0273	3.8827	1.0926	4.3934		5.1462	1.7876	1.7868	3.8181	5.0660
H9	3.2720	4.0161	3.5740	3.8827	2.0273	4.3934	1.0926	5.1462		3.8181	5.0660	1.7876	1.7868
H10	2.6710	2.9518	3.6786	2.0924	2.6596	1.0967	3.3157	1.7876	3.8181		1.7851	2.9856	4.2303
H11	2.6490	2.3885	3.5766	2.0877	3.3360	1.1011	4.3703	1.7868	5.0660	1.7851		4.2303	5.0410
H12	2.6710	3.6786	2.9518	2.6596	2.0924	3.3157	1.0967	3.8181	1.7876	2.9856	4.2303		1.7851
H13	2.6490	3.5766	2.3885	3.3360	2.0877	4.3703	1.1011	5.0660	1.7868	4.2303	5.0410	1.7851

picture of Methane, dimethoxy- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C6	113.330	C1	O5	C7	113.330
H2	C1	H3	110.389	H2	C1	O4	111.069
H2	C1	O5	105.120	H3	C1	O4	105.120
H3	C1	O5	111.069	O4	C1	O5	114.169
O4	C6	H8	106.776	O4	C6	H10	111.755
O4	C6	H11	111.089	O5	C7	H9	106.776
O5	C7	H12	111.755	O5	C7	H13	111.089
H8	C6	H10	109.478	H8	C6	H11	109.076
H9	C7	H12	109.478	H9	C7	H13	109.076
H10	C6	H11	108.619	H12	C7	H13	108.619

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.179
2	H	0.130
3	H	0.130
4	O	-0.455
5	O	-0.455
6	C	-0.208
7	C	-0.208
8	H	0.158
9	H	0.158
10	H	0.153
11	H	0.132
12	H	0.153
13	H	0.132

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	-0.285	0.285
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.300	-2.401	0.000
y	-2.401	-27.749	0.000
z	0.000	0.000	-29.327

Traceless
	x	y	z
x	-5.762	-2.401	0.000
y	-2.401	4.065	0.000
z	0.000	0.000	1.698

Polar
3z²-r²	3.395
x²-y²	-6.551
xy	-2.401
xz	0.000
yz	0.000

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

	x	y	z
x	5.126	-0.054	0.000
y	-0.054	6.877	0.000
z	0.000	0.000	5.804

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-269.542465
Energy at 298.15K	-269.551872
Nuclear repulsion energy	192.785713

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3016	26.17
2	A₁	2991	2866	63.52
3	A₁	2886	2765	57.18
4	A₁	1581	1515	2.11
5	A₁	1535	1471	2.29
6	A₁	1501	1438	0.33
7	A₁	1279	1226	14.99
8	A₁	1175	1126	5.33
9	A₁	1051	1007	60.07
10	A₁	480	460	1.51
11	A₁	218	209	2.12
12	A₂	3032	2905	0.00
13	A₂	1516	1452	0.00
14	A₂	1265	1212	0.00
15	A₂	1189	1139	0.00
16	A₂	222	212	0.00
17	A₂	81	78	0.00
18	B₁	3033	2905	143.14
19	B₁	2900	2778	142.39
20	B₁	1517	1453	11.42
21	B₁	1210	1159	20.56
22	B₁	1160	1111	6.82
23	B₁	233	224	5.71
24	B₁	86	83	0.79
25	B₂	3148	3016	28.74
26	B₂	2989	2864	67.23
27	B₂	1547	1482	0.18
28	B₂	1518	1454	23.81
29	B₂	1464	1403	99.28
30	B₂	1231	1180	189.43
31	B₂	1174	1125	265.83
32	B₂	1014	972	2.13
33	B₂	429	411	3.34

Unscaled Zero Point Vibrational Energy (zpe) 24901.4 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 23855.5 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 B3LYPultrafine/6-31G*

A	B	C
0.81049	0.07717	0.07344

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
H2	-0.898	0.000	0.970
H3	0.898	0.000	0.970
O4	0.000	1.114	-0.525
O5	0.000	-1.114	-0.525
C6	0.000	2.330	0.194
C7	0.000	-2.330	0.194
H8	0.000	3.134	-0.545
H9	0.000	-3.134	-0.545
H10	-0.894	2.430	0.831
H11	0.894	2.430	0.831
H12	0.894	-2.430	0.831
H13	-0.894	-2.430	0.831

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1115	1.1115	1.3953	1.3953	2.3328	2.3328	3.2498	3.2498	2.6402	2.6402	2.6402	2.6402
H2	1.1115		1.7958	2.0694	2.0694	2.6145	2.6145	3.5949	3.5949	2.4341	3.0223	3.0223	2.4341
H3	1.1115	1.7958		2.0694	2.0694	2.6145	2.6145	3.5949	3.5949	3.0223	2.4341	2.4341	3.0223
O4	1.3953	2.0694	2.0694		2.2289	1.4118	3.5183	2.0197	4.2485	2.0900	2.0900	3.8989	3.8989
O5	1.3953	2.0694	2.0694	2.2289		3.5183	1.4118	4.2485	2.0197	3.8989	3.8989	2.0900	2.0900
C6	2.3328	2.6145	2.6145	1.4118	3.5183		4.6593	1.0922	5.5134	1.1022	1.1022	4.8847	4.8847
C7	2.3328	2.6145	2.6145	3.5183	1.4118	4.6593		5.5134	1.0922	4.8847	4.8847	1.1022	1.1022
H8	3.2498	3.5949	3.5949	2.0197	4.2485	1.0922	5.5134		6.2680	1.7855	1.7855	5.8010	5.8010
H9	3.2498	3.5949	3.5949	4.2485	2.0197	5.5134	1.0922	6.2680		5.8010	5.8010	1.7855	1.7855
H10	2.6402	2.4341	3.0223	2.0900	3.8989	1.1022	4.8847	1.7855	5.8010		1.7872	5.1784	4.8602
H11	2.6402	3.0223	2.4341	2.0900	3.8989	1.1022	4.8847	1.7855	5.8010	1.7872		4.8602	5.1784
H12	2.6402	3.0223	2.4341	3.8989	2.0900	4.8847	1.1022	5.8010	1.7855	5.1784	4.8602		1.7872
H13	2.6402	2.4341	3.0223	3.8989	2.0900	4.8847	1.1022	5.8010	1.7855	4.8602	5.1784	1.7872

picture of Methane, dimethoxy- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C6	112.407	C1	O5	C7	112.407
H2	C1	H3	107.766	H2	C1	O4	110.773
H2	C1	O5	110.773	H3	C1	O4	110.773
H3	C1	O5	110.773	O4	C1	O5	106.015
O4	C6	H8	106.831	O4	C6	H10	111.887
O4	C6	H11	111.887	O5	C7	H9	106.831
O5	C7	H12	111.887	O5	C7	H13	111.887
H8	C6	H10	108.909	H8	C6	H11	108.909
H9	C7	H12	108.909	H9	C7	H13	108.909
H10	C6	H11	108.342	H12	C7	H13	108.342

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.235
2	H	0.097
3	H	0.097
4	O	-0.445
5	O	-0.445
6	C	-0.203
7	C	-0.203
8	H	0.167
9	H	0.167
10	H	0.133
11	H	0.133
12	H	0.133
13	H	0.133

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	2.368	2.368
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.795	0.000	0.000
y	0.000	-24.611	0.000
z	0.000	0.000	-33.135

Traceless
	x	y	z
x	-2.922	0.000	0.000
y	0.000	7.854	0.000
z	0.000	0.000	-4.932

Polar
3z²-r²	-9.864
x²-y²	-7.184
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	5.337	0.000	0.000
y	0.000	7.744	0.000
z	0.000	0.000	5.256

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₃H₈O₂ (Methane, dimethoxy-)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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All results from a given calculation for C3H8O2 (Methane, dimethoxy-)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

All results from a given calculation for C₃H₈O₂ (Methane, dimethoxy-)