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/3-21G

	hartrees
Energy at 0K	-268.074479
Energy at 298.15K	-268.084064
Nuclear repulsion energy	195.021881

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3040	4.43
2	A	3093	2985	55.55
3	A	3026	2920	63.14
4	A	3015	2909	12.32
5	A	1587	1531	5.23
6	A	1552	1498	3.73
7	A	1541	1487	3.61
8	A	1479	1427	0.09
9	A	1325	1278	0.72
10	A	1177	1136	4.49
11	A	1159	1118	7.12
12	A	1079	1041	80.75
13	A	888	856	5.72
14	A	583	563	6.45
15	A	304	294	7.07
16	A	147	141	0.03
17	A	133	129	2.99
18	B	3151	3040	37.59
19	B	3092	2983	6.71
20	B	3078	2970	44.20
21	B	3016	2910	96.48
22	B	1581	1525	10.19
23	B	1546	1492	1.98
24	B	1505	1452	5.85
25	B	1417	1368	17.54
26	B	1224	1181	2.39
27	B	1159	1118	3.26
28	B	1115	1076	67.15
29	B	1023	987	207.56
30	B	891	859	46.76
31	B	439	424	6.96
32	B	216	208	29.40
33	B	151	146	0.92

Unscaled Zero Point Vibrational Energy (zpe) 24920.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 24045.4 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/3-21G

A	B	C
0.31528	0.10783	0.10063

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.978
H2	-0.714	0.554	1.598
H3	0.714	-0.554	1.598
O4	0.820	0.878	0.182
O5	-0.820	-0.878	0.182
C6	0.000	1.811	-0.600
C7	0.000	-1.811	-0.600
H8	0.691	2.352	-1.248
H9	-0.691	-2.352	-1.248
H10	-0.740	1.269	-1.198
H11	-0.525	2.522	0.055
H12	0.740	-1.269	-1.198
H13	0.525	-2.522	0.055

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0965	1.0965	1.4406	1.4406	2.4016	2.4016	3.3108	3.3108	2.6248	2.7359	2.6248	2.7359
H2	1.0965		1.8078	2.1124	2.0167	2.6310	3.3067	3.6481	4.0675	2.8861	2.5080	3.6407	3.6574
H3	1.0965	1.8078		2.0167	2.1124	3.3067	2.6310	4.0675	3.6481	3.6407	3.6574	2.8861	2.5080
O4	1.4406	2.1124	2.0167		2.4025	1.4674	2.9181	2.0576	3.8420	2.1185	2.1269	2.5540	3.4150
O5	1.4406	2.0167	2.1124	2.4025		2.9181	1.4674	3.8420	2.0576	2.5540	3.4150	2.1185	2.1269
C6	2.4016	2.6310	3.3067	1.4674	2.9181		3.6218	1.0910	4.2690	1.0943	1.0995	3.2236	4.4129
C7	2.4016	3.3067	2.6310	2.9181	1.4674	3.6218		4.2690	1.0910	3.2236	4.4129	1.0943	1.0995
H8	3.3108	3.6481	4.0675	2.0576	3.8420	1.0910	4.2690		4.9021	1.7946	1.7902	3.6215	5.0470
H9	3.3108	4.0675	3.6481	3.8420	2.0576	4.2690	1.0910	4.9021		3.6215	5.0470	1.7946	1.7902
H10	2.6248	2.8861	3.6407	2.1185	2.5540	1.0943	3.2236	1.7946	3.6215		1.7840	2.9380	4.1877
H11	2.7359	2.5080	3.6574	2.1269	3.4150	1.0995	4.4129	1.7902	5.0470	1.7840		4.1877	5.1511
H12	2.6248	3.6407	2.8861	2.5540	2.1185	3.2236	1.0943	3.6215	1.7946	2.9380	4.1877		1.7840
H13	2.7359	3.6574	2.5080	3.4150	2.1269	4.4129	1.0995	5.0470	1.7902	4.1877	5.1511	1.7840

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	111.347	C1	O5	C7	111.347
H2	C1	H3	111.043	H2	C1	O4	112.027
H2	C1	O5	104.469	H3	C1	O4	104.469
H3	C1	O5	112.027	O4	C1	O5	113.000
O4	C6	H8	106.139	O4	C6	H10	110.738
O4	C6	H11	111.096	O5	C7	H9	106.139
O5	C7	H12	110.738	O5	C7	H13	111.096
H8	C6	H10	110.416	H8	C6	H11	109.620
H9	C7	H12	110.416	H9	C7	H13	109.620
H10	C6	H11	108.814	H12	C7	H13	108.814

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.103
2	H	0.189
3	H	0.189
4	O	-0.489
5	O	-0.489
6	C	-0.334
7	C	-0.334
8	H	0.204
9	H	0.204
10	H	0.200
11	H	0.178
12	H	0.200
13	H	0.178

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	-0.345	0.345
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.852	-2.972	0.000
y	-2.972	-27.540	0.000
z	0.000	0.000	-28.702

Traceless
	x	y	z
x	-6.731	-2.972	0.000
y	-2.972	4.237	0.000
z	0.000	0.000	2.494

Polar
3z²-r²	4.987
x²-y²	-7.312
xy	-2.972
xz	0.000
yz	0.000

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

	x	y	z
x	4.682	-0.086	0.000
y	-0.086	6.611	0.000
z	0.000	0.000	5.423

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-268.058920
Energy at 298.15K	-268.068248
Nuclear repulsion energy	188.940973

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3033	22.63
2	A₁	2993	2888	47.72
3	A₁	2888	2787	46.31
4	A₁	1610	1554	1.24
5	A₁	1575	1519	2.50
6	A₁	1504	1451	2.00
7	A₁	1224	1181	1.79
8	A₁	1106	1067	0.12
9	A₁	958	925	42.35
10	A₁	454	438	0.59
11	A₁	204	197	2.79
12	A₂	3029	2923	0.00
13	A₂	1552	1497	0.00
14	A₂	1238	1195	0.00
15	A₂	1161	1120	0.00
16	A₂	228	220	0.00
17	A₂	80	77	0.00
18	B₁	3030	2923	139.18
19	B₁	2899	2797	140.10
20	B₁	1552	1498	17.87
21	B₁	1181	1140	10.29
22	B₁	1132	1092	7.48
23	B₁	258	249	7.47
24	B₁	76	74	1.23
25	B₂	3143	3033	19.94
26	B₂	2991	2886	53.37
27	B₂	1581	1525	10.02
28	B₂	1526	1472	13.54
29	B₂	1446	1395	95.06
30	B₂	1183	1141	55.39
31	B₂	1107	1068	308.21
32	B₂	942	909	3.06
33	B₂	401	387	5.19

Unscaled Zero Point Vibrational Energy (zpe) 24696.9 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 23830.1 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 B3LYP/3-21G

A	B	C
0.77316	0.07405	0.07030

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.327
H2	-0.895	0.000	0.983
H3	0.895	0.000	0.983
O4	0.000	1.137	-0.545
O5	0.000	-1.137	-0.545
C6	0.000	2.383	0.207
C7	0.000	-2.383	0.207
H8	0.000	3.180	-0.538
H9	0.000	-3.180	-0.538
H10	-0.893	2.482	0.844
H11	0.893	2.482	0.844
H12	0.893	-2.482	0.844
H13	-0.893	-2.482	0.844

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1088	1.1088	1.4329	1.4329	2.3859	2.3859	3.2956	3.2956	2.6879	2.6879	2.6879	2.6879
H2	1.1088		1.7892	2.1037	2.1037	2.6607	2.6607	3.6364	3.6364	2.4861	3.0619	3.0619	2.4861
H3	1.1088	1.7892		2.1037	2.1037	2.6607	2.6607	3.6364	3.6364	3.0619	2.4861	2.4861	3.0619
O4	1.4329	2.1037	2.1037		2.2734	1.4556	3.5990	2.0433	4.3167	2.1296	2.1296	3.9776	3.9776
O5	1.4329	2.1037	2.1037	2.2734		3.5990	1.4556	4.3167	2.0433	3.9776	3.9776	2.1296	2.1296
C6	2.3859	2.6607	2.6607	1.4556	3.5990		4.7657	1.0910	5.6125	1.1007	1.1007	4.9870	4.9870
C7	2.3859	2.6607	2.6607	3.5990	1.4556	4.7657		5.6125	1.0910	4.9870	4.9870	1.1007	1.1007
H8	3.2956	3.6364	3.6364	2.0433	4.3167	1.0910	5.6125		6.3600	1.7865	1.7865	5.8962	5.8962
H9	3.2956	3.6364	3.6364	4.3167	2.0433	5.6125	1.0910	6.3600		5.8962	5.8962	1.7865	1.7865
H10	2.6879	2.4861	3.0619	2.1296	3.9776	1.1007	4.9870	1.7865	5.8962		1.7854	5.2757	4.9644
H11	2.6879	3.0619	2.4861	2.1296	3.9776	1.1007	4.9870	1.7865	5.8962	1.7854		4.9644	5.2757
H12	2.6879	3.0619	2.4861	3.9776	2.1296	4.9870	1.1007	5.8962	1.7865	5.2757	4.9644		1.7854
H13	2.6879	2.4861	3.0619	3.9776	2.1296	4.9870	1.1007	5.8962	1.7865	4.9644	5.2757	1.7854

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	111.381	C1	O5	C7	111.381
H2	C1	H3	107.568	H2	C1	O4	111.082
H2	C1	O5	111.082	H3	C1	O4	111.082
H3	C1	O5	111.082	O4	C1	O5	104.994
O4	C6	H8	105.826	O4	C6	H10	112.084
O4	C6	H11	112.084	O5	C7	H9	105.826
O5	C7	H12	112.084	O5	C7	H13	112.084
H8	C6	H10	109.190	H8	C6	H11	109.190
H9	C7	H12	109.190	H9	C7	H13	109.190
H10	C6	H11	108.391	H12	C7	H13	108.391

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.172
2	H	0.152
3	H	0.152
4	O	-0.482
5	O	-0.482
6	C	-0.326
7	C	-0.326
8	H	0.216
9	H	0.216
10	H	0.177
11	H	0.177
12	H	0.177
13	H	0.177

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	2.910	2.910
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.910	0.000	0.000
y	0.000	-23.457	0.000
z	0.000	0.000	-33.270

Traceless
	x	y	z
x	-3.547	0.000	0.000
y	0.000	9.134	0.000
z	0.000	0.000	-5.587

Polar
3z²-r²	-11.173
x²-y²	-8.454
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	4.818	0.000	0.000
y	0.000	7.739	0.000
z	0.000	0.000	4.833

<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/3-21G

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/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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