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 B3LYP/6-311G**

	hartrees
Energy at 0K	-269.631384
Energy at 298.15K	-269.640993
Nuclear repulsion energy	197.644383

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 B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3019	6.99
2	A	3057	2956	73.98
3	A	3000	2901	75.84
4	A	2985	2886	9.40
5	A	1515	1465	5.80
6	A	1503	1453	0.10
7	A	1483	1434	5.60
8	A	1465	1416	0.06
9	A	1338	1294	0.42
10	A	1208	1168	23.55
11	A	1173	1134	10.39
12	A	1132	1094	85.43
13	A	928	898	4.71
14	A	602	582	6.25
15	A	318	308	4.88
16	A	154	149	0.21
17	A	101	98	2.70
18	B	3123	3019	47.48
19	B	3056	2955	10.37
20	B	3049	2947	51.06
21	B	2987	2887	116.71
22	B	1509	1459	8.32
23	B	1485	1436	0.22
24	B	1482	1432	12.05
25	B	1428	1381	14.66
26	B	1254	1213	16.19
27	B	1172	1133	0.15
28	B	1154	1116	144.95
29	B	1060	1025	219.62
30	B	939	908	73.86
31	B	452	437	4.97
32	B	213	206	16.95
33	B	140	135	2.28

Unscaled Zero Point Vibrational Energy (zpe) 24794.6 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 23971.4 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 B3LYP/6-311G**

A	B	C
0.35006	0.10605	0.10025

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.920
H2	-0.718	0.545	1.545
H3	0.718	-0.545	1.545
O4	0.775	0.885	0.153
O5	-0.775	-0.885	0.153
C6	0.000	1.848	-0.553
C7	0.000	-1.848	-0.553
H8	0.700	2.466	-1.115
H9	-0.700	-2.466	-1.115
H10	-0.702	1.370	-1.242
H11	-0.563	2.485	0.143
H12	0.702	-1.370	-1.242
H13	0.563	-2.485	0.143

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0968	1.0968	1.4039	1.4039	2.3625	2.3625	3.2723	3.2723	2.6539	2.6639	2.6539	2.6639
H2	1.0968		1.8025	2.0686	1.9960	2.5712	3.2617	3.5738	4.0172	2.9065	2.3985	3.6674	3.5760
H3	1.0968	1.8025		1.9960	2.0686	3.2617	2.5712	4.0172	3.5738	3.6674	3.5760	2.9065	2.3985
O4	1.4039	2.0686	1.9960		2.3531	1.4232	2.9272	2.0279	3.8745	2.0894	2.0858	2.6531	3.3770
O5	1.4039	1.9960	2.0686	2.3531		2.9272	1.4232	3.8745	2.0279	2.6531	3.3770	2.0894	2.0858
C6	2.3625	2.5712	3.2617	1.4232	2.9272		3.6955	1.0897	4.4057	1.0944	1.0987	3.3646	4.4243
C7	2.3625	3.2617	2.5712	2.9272	1.4232	3.6955		4.4057	1.0897	3.3646	4.4243	1.0944	1.0987
H8	3.2723	3.5738	4.0172	2.0279	3.8745	1.0897	4.4057		5.1256	1.7839	1.7826	3.8373	5.1097
H9	3.2723	4.0172	3.5738	3.8745	2.0279	4.4057	1.0897	5.1256		3.8373	5.1097	1.7839	1.7826
H10	2.6539	2.9065	3.6674	2.0894	2.6531	1.0944	3.3646	1.7839	3.8373		1.7838	3.0785	4.2871
H11	2.6639	2.3985	3.5760	2.0858	3.3770	1.0987	4.4243	1.7826	5.1097	1.7838		4.2871	5.0962
H12	2.6539	3.6674	2.9065	2.6531	2.0894	3.3646	1.0944	3.8373	1.7839	3.0785	4.2871		1.7838
H13	2.6639	3.5760	2.3985	3.3770	2.0858	4.4243	1.0987	5.1097	1.7826	4.2871	5.0962	1.7838

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	113.368	C1	O5	C7	113.368
H2	C1	H3	110.516	H2	C1	O4	111.029
H2	C1	O5	105.250	H3	C1	O4	105.250
H3	C1	O5	111.029	O4	C1	O5	113.866
O4	C6	H8	106.858	O4	C6	H10	111.516
O4	C6	H11	110.943	O5	C7	H9	106.858
O5	C7	H12	111.516	O5	C7	H13	110.943
H8	C6	H10	109.530	H8	C6	H11	109.093
H9	C7	H12	109.530	H9	C7	H13	109.093
H10	C6	H11	108.854	H12	C7	H13	108.854

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.157
2	H	0.094
3	H	0.094
4	O	-0.363
5	O	-0.363
6	C	-0.122
7	C	-0.122
8	H	0.114
9	H	0.114
10	H	0.108
11	H	0.090
12	H	0.108
13	H	0.090

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	-0.209	0.209
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.854	-2.486	0.000
y	-2.486	-28.009	0.000
z	0.000	0.000	-29.674

Traceless
	x	y	z
x	-6.012	-2.486	0.000
y	-2.486	4.255	0.000
z	0.000	0.000	1.757

Polar
3z²-r²	3.515
x²-y²	-6.845
xy	-2.486
xz	0.000
yz	0.000

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

	x	y	z
x	5.539	-0.102	0.000
y	-0.102	7.416	0.000
z	0.000	0.000	6.250

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-269.620945
Energy at 298.15K	-269.630294
Nuclear repulsion energy	192.796224

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 B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	3019	24.77
2	A₁	2966	2868	70.34
3	A₁	2864	2769	62.95
4	A₁	1548	1497	0.62
5	A₁	1505	1455	5.03
6	A₁	1477	1428	0.25
7	A₁	1265	1223	16.06
8	A₁	1157	1118	5.83
9	A₁	1041	1007	63.19
10	A₁	476	460	2.03
11	A₁	216	209	1.91
12	A₂	3005	2905	0.00
13	A₂	1484	1435	0.00
14	A₂	1249	1208	0.00
15	A₂	1172	1133	0.00
16	A₂	214	207	0.00
17	A₂	71	69	0.00
18	B₁	3006	2906	149.32
19	B₁	2878	2783	141.24
20	B₁	1484	1435	15.44
21	B₁	1193	1153	23.29
22	B₁	1144	1106	7.02
23	B₁	224	216	5.69
24	B₁	76	74	0.73
25	B₂	3122	3019	27.58
26	B₂	2964	2865	69.07
27	B₂	1518	1467	0.01
28	B₂	1491	1441	27.80
29	B₂	1446	1398	67.06
30	B₂	1215	1174	143.50
31	B₂	1153	1115	319.95
32	B₂	996	963	1.10
33	B₂	423	409	3.63

Unscaled Zero Point Vibrational Energy (zpe) 24582.3 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 23766.2 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 B3LYP/6-311G**

A	B	C
0.81230	0.07710	0.07338

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
H2	-0.899	0.000	0.965
H3	0.899	0.000	0.965
O4	0.000	1.115	-0.524
O5	0.000	-1.115	-0.524
C6	0.000	2.331	0.195
C7	0.000	-2.331	0.195
H8	0.000	3.134	-0.541
H9	0.000	-3.134	-0.541
H10	-0.893	2.431	0.829
H11	0.893	2.431	0.829
H12	0.893	-2.431	0.829
H13	-0.893	-2.431	0.829

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1094	1.1094	1.3955	1.3955	2.3344	2.3344	3.2493	3.2493	2.6401	2.6401	2.6401	2.6401
H2	1.1094		1.7983	2.0662	2.0662	2.6147	2.6147	3.5919	3.5919	2.4345	3.0229	3.0229	2.4345
H3	1.1094	1.7983		2.0662	2.0662	2.6147	2.6147	3.5919	3.5919	3.0229	2.4345	2.4345	3.0229
O4	1.3955	2.0662	2.0662		2.2297	1.4129	3.5203	2.0196	4.2492	2.0882	2.0882	3.8988	3.8988
O5	1.3955	2.0662	2.0662	2.2297		3.5203	1.4129	4.2492	2.0196	3.8988	3.8988	2.0882	2.0882
C6	2.3344	2.6147	2.6147	1.4129	3.5203		4.6625	1.0894	5.5149	1.0999	1.0999	4.8863	4.8863
C7	2.3344	2.6147	2.6147	3.5203	1.4129	4.6625		5.5149	1.0894	4.8863	4.8863	1.0999	1.0999
H8	3.2493	3.5919	3.5919	2.0196	4.2492	1.0894	5.5149		6.2687	1.7807	1.7807	5.8005	5.8005
H9	3.2493	3.5919	3.5919	4.2492	2.0196	5.5149	1.0894	6.2687		5.8005	5.8005	1.7807	1.7807
H10	2.6401	2.4345	3.0229	2.0882	3.8988	1.0999	4.8863	1.7807	5.8005		1.7856	5.1790	4.8615
H11	2.6401	3.0229	2.4345	2.0882	3.8988	1.0999	4.8863	1.7807	5.8005	1.7856		4.8615	5.1790
H12	2.6401	3.0229	2.4345	3.8988	2.0882	4.8863	1.0999	5.8005	1.7807	5.1790	4.8615		1.7856
H13	2.6401	2.4345	3.0229	3.8988	2.0882	4.8863	1.0999	5.8005	1.7807	4.8615	5.1790	1.7856

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	112.439	C1	O5	C7	112.439
H2	C1	H3	108.290	H2	C1	O4	110.629
H2	C1	O5	110.629	H3	C1	O4	110.629
H3	C1	O5	110.629	O4	C1	O5	106.046
O4	C6	H8	106.911	O4	C6	H10	111.806
O4	C6	H11	111.806	O5	C7	H9	106.911
O5	C7	H12	111.806	O5	C7	H13	111.806
H8	C6	H10	108.856	H8	C6	H11	108.856
H9	C7	H12	108.856	H9	C7	H13	108.856
H10	C6	H11	108.525	H12	C7	H13	108.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.182
2	H	0.061
3	H	0.061
4	O	-0.333
5	O	-0.333
6	C	-0.123
7	C	-0.123
8	H	0.122
9	H	0.122
10	H	0.091
11	H	0.091
12	H	0.091
13	H	0.091

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	2.443	2.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.098	0.000	0.000
y	0.000	-24.953	0.000
z	0.000	0.000	-33.644

Traceless
	x	y	z
x	-2.799	0.000	0.000
y	0.000	7.918	0.000
z	0.000	0.000	-5.119

Polar
3z²-r²	-10.238
x²-y²	-7.145
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	5.762	0.000	0.000
y	0.000	8.340	0.000
z	0.000	0.000	5.698

<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: B3LYP/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: B3LYP/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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