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 B3PW91/6-311G*

	hartrees
Energy at 0K	-269.513700
Energy at 298.15K	-269.523325
Nuclear repulsion energy	198.564426

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3026	6.81
2	A	3077	2962	79.81
3	A	3016	2904	80.02
4	A	3000	2888	10.69
5	A	1530	1473	6.85
6	A	1511	1455	0.91
7	A	1498	1442	5.52
8	A	1475	1420	0.08
9	A	1353	1303	0.81
10	A	1223	1178	35.58
11	A	1185	1141	10.68
12	A	1156	1113	76.01
13	A	951	916	5.23
14	A	609	586	6.68
15	A	320	308	4.95
16	A	155	149	0.28
17	A	98	95	2.57
18	B	3143	3026	53.04
19	B	3076	2961	10.88
20	B	3068	2954	54.98
21	B	3001	2889	120.69
22	B	1523	1466	9.21
23	B	1499	1444	0.27
24	B	1493	1438	16.64
25	B	1439	1386	13.43
26	B	1263	1216	16.31
27	B	1183	1139	7.99
28	B	1173	1129	183.51
29	B	1085	1044	176.00
30	B	966	930	74.79
31	B	456	439	4.98
32	B	215	207	17.02
33	B	139	134	2.26

Unscaled Zero Point Vibrational Energy (zpe) 25009.8 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 24076.9 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 B3PW91/6-311G*

A	B	C
0.35180	0.10747	0.10153

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.915
H2	-0.717	0.545	1.542
H3	0.717	-0.545	1.542
O4	0.773	0.881	0.155
O5	-0.773	-0.881	0.155
C6	0.000	1.832	-0.552
C7	0.000	-1.832	-0.552
H8	0.699	2.464	-1.100
H9	-0.699	-2.464	-1.100
H10	-0.687	1.352	-1.256
H11	-0.583	2.458	0.139
H12	0.687	-1.352	-1.256
H13	0.583	-2.458	0.139

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0976	1.0976	1.3970	1.3970	2.3468	2.3468	3.2588	3.2588	2.6485	2.6428	2.6485	2.6428
H2	1.0976		1.8020	2.0630	1.9906	2.5598	3.2480	3.5588	4.0045	2.9123	2.3759	3.6608	3.5608
H3	1.0976	1.8020		1.9906	2.0630	3.2480	2.5598	4.0045	3.5588	3.6608	3.5608	2.9123	2.3759
O4	1.3970	2.0630	1.9906		2.3443	1.4142	2.9084	2.0211	3.8641	2.0841	2.0793	2.6435	3.3448
O5	1.3970	1.9906	2.0630	2.3443		2.9084	1.4142	3.8641	2.0211	2.6435	3.3448	2.0841	2.0793
C6	2.3468	2.5598	3.2480	1.4142	2.9084		3.6640	1.0901	4.3868	1.0947	1.0991	3.3328	4.3841
C7	2.3468	3.2480	2.5598	2.9084	1.4142	3.6640		4.3868	1.0901	3.3328	4.3841	1.0947	1.0991
H8	3.2588	3.5588	4.0045	2.0211	3.8641	1.0901	4.3868		5.1222	1.7833	1.7824	3.8194	5.0767
H9	3.2588	4.0045	3.5588	3.8641	2.0211	4.3868	1.0901	5.1222		3.8194	5.0767	1.7833	1.7824
H10	2.6485	2.9123	3.6608	2.0841	2.6435	1.0947	3.3328	1.7833	3.8194		1.7830	3.0333	4.2515
H11	2.6428	2.3759	3.5608	2.0793	3.3448	1.0991	4.3841	1.7824	5.0767	1.7830		4.2515	5.0523
H12	2.6485	3.6608	2.9123	2.6435	2.0841	3.3328	1.0947	3.8194	1.7833	3.0333	4.2515		1.7830
H13	2.6428	3.5608	2.3759	3.3448	2.0793	4.3841	1.0991	5.0767	1.7824	4.2515	5.0523	1.7830

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	113.187	C1	O5	C7	113.187
H2	C1	H3	110.348	H2	C1	O4	111.014
H2	C1	O5	105.239	H3	C1	O4	105.239
H3	C1	O5	111.014	O4	C1	O5	114.076
O4	C6	H8	106.902	O4	C6	H10	111.704
O4	C6	H11	111.024	O5	C7	H9	106.902
O5	C7	H12	111.704	O5	C7	H13	111.024
H8	C6	H10	109.420	H8	C6	H11	109.006
H9	C7	H12	109.420	H9	C7	H13	109.006
H10	C6	H11	108.733	H12	C7	H13	108.733

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.078
2	H	0.200
3	H	0.200
4	O	-0.330
5	O	-0.330
6	C	-0.475
7	C	-0.475
8	H	0.222
9	H	0.222
10	H	0.221
11	H	0.201
12	H	0.221
13	H	0.201

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	-0.234	0.234
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.598	-2.463	0.000
y	-2.463	-27.803	0.000
z	0.000	0.000	-29.432

Traceless
	x	y	z
x	-5.980	-2.463	0.000
y	-2.463	4.212	0.000
z	0.000	0.000	1.769

Polar
3z²-r²	3.537
x²-y²	-6.795
xy	-2.463
xz	0.000
yz	0.000

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

	x	y	z
x	5.397	-0.083	0.000
y	-0.083	7.126	0.000
z	0.000	0.000	6.064

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-269.503704
Energy at 298.15K	-269.513107
Nuclear repulsion energy	193.656762

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3025	27.87
2	A₁	2981	2870	73.33
3	A₁	2882	2774	64.93
4	A₁	1562	1503	0.55
5	A₁	1520	1463	6.05
6	A₁	1488	1432	0.18
7	A₁	1282	1234	14.65
8	A₁	1182	1138	9.39
9	A₁	1061	1021	64.65
10	A₁	483	465	2.04
11	A₁	218	210	1.82
12	A₂	3026	2913	0.00
13	A₂	1500	1444	0.00
14	A₂	1265	1218	0.00
15	A₂	1185	1141	0.00
16	A₂	223	214	0.00
17	A₂	74	71	0.00
18	B₁	3026	2914	155.59
19	B₁	2898	2790	151.66
20	B₁	1500	1444	18.52
21	B₁	1204	1159	22.06
22	B₁	1156	1113	8.94
23	B₁	231	223	6.05
24	B₁	79	77	0.69
25	B₂	3142	3025	28.90
26	B₂	2979	2867	74.35
27	B₂	1532	1475	0.15
28	B₂	1502	1446	35.74
29	B₂	1456	1402	69.48
30	B₂	1233	1187	211.47
31	B₂	1177	1133	249.70
32	B₂	1024	986	1.24
33	B₂	426	410	3.51

Unscaled Zero Point Vibrational Energy (zpe) 24819.6 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 23893.8 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 B3PW91/6-311G*

A	B	C
0.81282	0.07802	0.07422

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.308
H2	-0.899	0.000	0.960
H3	0.899	0.000	0.960
O4	0.000	1.111	-0.525
O5	0.000	-1.111	-0.525
C6	0.000	2.315	0.197
C7	0.000	-2.315	0.197
H8	0.000	3.124	-0.533
H9	0.000	-3.124	-0.533
H10	-0.893	2.412	0.833
H11	0.893	2.412	0.833
H12	0.893	-2.412	0.833
H13	-0.893	-2.412	0.833

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1101	1.1101	1.3887	1.3887	2.3180	2.3180	3.2354	3.2354	2.6246	2.6246	2.6246	2.6246
H2	1.1101		1.7971	2.0609	2.0609	2.5981	2.5981	3.5774	3.5774	2.4151	3.0068	3.0068	2.4151
H3	1.1101	1.7971		2.0609	2.0609	2.5981	2.5981	3.5774	3.5774	3.0068	2.4151	2.4151	3.0068
O4	1.3887	2.0609	2.0609		2.2214	1.4046	3.5013	2.0133	4.2347	2.0819	2.0819	3.8793	3.8793
O5	1.3887	2.0609	2.0609	2.2214		3.5013	1.4046	4.2347	2.0133	3.8793	3.8793	2.0819	2.0819
C6	2.3180	2.5981	2.5981	1.4046	3.5013		4.6306	1.0898	5.4881	1.1002	1.1002	4.8524	4.8524
C7	2.3180	2.5981	2.5981	3.5013	1.4046	4.6306		5.4881	1.0898	4.8524	4.8524	1.1002	1.1002
H8	3.2354	3.5774	3.5774	2.0133	4.2347	1.0898	5.4881		6.2480	1.7808	1.7808	5.7714	5.7714
H9	3.2354	3.5774	3.5774	4.2347	2.0133	5.4881	1.0898	6.2480		5.7714	5.7714	1.7808	1.7808
H10	2.6246	2.4151	3.0068	2.0819	3.8793	1.1002	4.8524	1.7808	5.7714		1.7852	5.1433	4.8235
H11	2.6246	3.0068	2.4151	2.0819	3.8793	1.1002	4.8524	1.7808	5.7714	1.7852		4.8235	5.1433
H12	2.6246	3.0068	2.4151	3.8793	2.0819	4.8524	1.1002	5.7714	1.7808	5.1433	4.8235		1.7852
H13	2.6246	2.4151	3.0068	3.8793	2.0819	4.8524	1.1002	5.7714	1.7808	4.8235	5.1433	1.7852

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	112.163	C1	O5	C7	112.163
H2	C1	H3	108.087	H2	C1	O4	110.637
H2	C1	O5	110.637	H3	C1	O4	110.637
H3	C1	O5	110.637	O4	C1	O5	106.224
O4	C6	H8	106.958	O4	C6	H10	111.865
O4	C6	H11	111.865	O5	C7	H9	106.958
O5	C7	H12	111.865	O5	C7	H13	111.865
H8	C6	H10	108.806	H8	C6	H11	108.806
H9	C7	H12	108.806	H9	C7	H13	108.806
H10	C6	H11	108.454	H12	C7	H13	108.454

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.023
2	H	0.162
3	H	0.162
4	O	-0.310
5	O	-0.310
6	C	-0.473
7	C	-0.473
8	H	0.231
9	H	0.231
10	H	0.201
11	H	0.201
12	H	0.201
13	H	0.201

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	2.437	2.437
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.839	0.000	0.000
y	0.000	-24.776	0.000
z	0.000	0.000	-33.430

Traceless
	x	y	z
x	-2.736	0.000	0.000
y	0.000	7.858	0.000
z	0.000	0.000	-5.122

Polar
3z²-r²	-10.244
x²-y²	-7.063
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	5.635	0.000	0.000
y	0.000	7.979	0.000
z	0.000	0.000	5.568

<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: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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