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 wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-269.574085
Energy at 298.15K	-269.583828
HF Energy	-269.574085
Nuclear repulsion energy	199.389577

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3017	5.61
2	A	3085	2952	64.08
3	A	3024	2892	64.94
4	A	3013	2883	13.30
5	A	1529	1462	6.74
6	A	1518	1452	0.00
7	A	1497	1432	3.94
8	A	1471	1407	2.54
9	A	1338	1280	1.30
10	A	1232	1178	57.74
11	A	1189	1138	3.11
12	A	1168	1117	65.66
13	A	957	915	2.71
14	A	617	591	5.04
15	A	330	316	4.54
16	A	164	157	0.00
17	A	104	100	2.31
18	B	3153	3017	38.39
19	B	3085	2952	5.80
20	B	3075	2942	41.83
21	B	3014	2883	106.25
22	B	1517	1451	10.30
23	B	1501	1436	9.87
24	B	1482	1418	1.01
25	B	1426	1364	7.31
26	B	1269	1214	17.90
27	B	1196	1144	97.66
28	B	1180	1129	118.53
29	B	1096	1048	133.20
30	B	974	932	72.38
31	B	467	447	5.44
32	B	209	200	17.66
33	B	165	158	1.10

Unscaled Zero Point Vibrational Energy (zpe) 25099.5 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 24010.2 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.34255	0.11079	0.10327

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.939
H2	-0.712	0.550	1.561
H3	0.712	-0.550	1.561
O4	0.772	0.880	0.177
O5	-0.772	-0.880	0.177
C6	0.000	1.796	-0.578
C7	0.000	-1.796	-0.578
H8	0.696	2.445	-1.104
H9	-0.696	-2.445	-1.104
H10	-0.634	1.279	-1.300
H11	-0.633	2.402	0.079
H12	0.634	-1.279	-1.300
H13	0.633	-2.402	0.079

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0941	1.0941	1.3970	1.3970	2.3511	2.3511	3.2611	3.2611	2.6549	2.6291	2.6549	2.6291
H2	1.0941		1.7997	2.0560	1.9918	2.5759	3.2542	3.5601	4.0092	2.9532	2.3736	3.6527	3.5672
H3	1.0941	1.7997		1.9918	2.0560	3.2542	2.5759	4.0092	3.5601	3.6527	3.5672	2.9532	2.3736
O4	1.3970	2.0560	1.9918		2.3414	1.4157	2.8862	2.0231	3.8538	2.0772	2.0736	2.6192	3.2871
O5	1.3970	1.9918	2.0560	2.3414		2.8862	1.4157	3.8538	2.0231	2.6192	3.2871	2.0772	2.0736
C6	2.3511	2.5759	3.2542	1.4157	2.8862		3.5930	1.0871	4.3302	1.0914	1.0950	3.2219	4.2968
C7	2.3511	3.2542	2.5759	2.8862	1.4157	3.5930		4.3302	1.0871	3.2219	4.2968	1.0914	1.0950
H8	3.2611	3.5601	4.0092	2.0231	3.8538	1.0871	4.3302		5.0843	1.7800	1.7796	3.7295	4.9899
H9	3.2611	4.0092	3.5601	3.8538	2.0231	4.3302	1.0871	5.0843		3.7295	4.9899	1.7800	1.7796
H10	2.6549	2.9532	3.6527	2.0772	2.6192	1.0914	3.2219	1.7800	3.7295		1.7784	2.8549	4.1301
H11	2.6291	2.3736	3.5672	2.0736	3.2871	1.0950	4.2968	1.7796	4.9899	1.7784		4.1301	4.9688
H12	2.6549	3.6527	2.9532	2.6192	2.0772	3.2219	1.0914	3.7295	1.7800	2.8549	4.1301		1.7784
H13	2.6291	3.5672	2.3736	3.2871	2.0736	4.2968	1.0950	4.9899	1.7796	4.1301	4.9688	1.7784

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	113.418	C1	O5	C7	113.418
H2	C1	H3	110.664	H2	C1	O4	110.665
H2	C1	O5	105.534	H3	C1	O4	105.534
H3	C1	O5	110.665	O4	C1	O5	113.868
O4	C6	H8	107.138	O4	C6	H10	111.242
O4	C6	H11	110.708	O5	C7	H9	107.138
O5	C7	H12	111.242	O5	C7	H13	110.708
H8	C6	H10	109.585	H8	C6	H11	109.281
H9	C7	H12	109.585	H9	C7	H13	109.281
H10	C6	H11	108.855	H12	C7	H13	108.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.106
2	H	0.418
3	H	0.418
4	O	-0.535
5	O	-0.535
6	C	-0.748
7	C	-0.748
8	H	0.285
9	H	0.285
10	H	0.336
11	H	0.297
12	H	0.336
13	H	0.297

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	-0.255	0.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.822	-2.393	0.000
y	-2.393	-28.324	0.000
z	0.000	0.000	-29.577

Traceless
	x	y	z
x	-5.872	-2.393	0.000
y	-2.393	3.875	0.000
z	0.000	0.000	1.996

Polar
3z²-r²	3.993
x²-y²	-6.498
xy	-2.393
xz	0.000
yz	0.000

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

	x	y	z
x	6.592	-0.077	0.000
y	-0.077	8.245	0.000
z	0.000	0.000	7.167

<r²> (average value of r²) Å²

<r²>	131.159
(<r²>)^1/2	11.452

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-269.565449
Energy at 298.15K
HF Energy	-269.565449
Nuclear repulsion energy	193.977289

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3019	16.84
2	A₁	2994	2864	65.49
3	A₁	2893	2767	68.04
4	A₁	1541	1474	0.01
5	A₁	1499	1434	6.38
6	A₁	1485	1421	0.90
7	A₁	1288	1232	14.82
8	A₁	1190	1139	12.33
9	A₁	1064	1018	56.09
10	A₁	488	467	1.79
11	A₁	228	218	1.93
12	A₂	3042	2910	0.00
13	A₂	1499	1434	0.00
14	A₂	1285	1229	0.00
15	A₂	1184	1132	0.00
16	A₂	207	198	0.00
17	A₂	28i	27i	0.00
18	B₁	3043	2910	107.14
19	B₁	2911	2785	110.06
20	B₁	1499	1434	17.63
21	B₁	1199	1147	16.76
22	B₁	1148	1098	6.22
23	B₁	200	191	5.17
24	B₁	89	85	0.43
25	B₂	3156	3019	25.35
26	B₂	2993	2863	66.03
27	B₂	1519	1453	7.90
28	B₂	1496	1431	21.52
29	B₂	1458	1395	46.99
30	B₂	1243	1189	271.67
31	B₂	1186	1135	192.96
32	B₂	1034	989	2.87
33	B₂	441	422	2.58

Unscaled Zero Point Vibrational Energy (zpe) 24813.5 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 23736.6 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/aug-cc-pVTZ

A	B	C
0.81850	0.07815	0.07437

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.310
H2	-0.896	0.000	0.960
H3	0.896	0.000	0.960
O4	0.000	1.108	-0.519
O5	0.000	-1.108	-0.519
C6	0.000	2.315	0.192
C7	0.000	-2.315	0.192
H8	0.000	3.118	-0.541
H9	0.000	-3.118	-0.541
H10	-0.890	2.413	0.825
H11	0.890	2.413	0.825
H12	0.890	-2.413	0.825
H13	-0.890	-2.413	0.825

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1071	1.1071	1.3832	1.3832	2.3177	2.3177	3.2317	3.2317	2.6228	2.6228	2.6228	2.6228
H2	1.1071		1.7922	2.0533	2.0533	2.5983	2.5983	3.5743	3.5743	2.4165	3.0051	3.0051	2.4165
H3	1.1071	1.7922		2.0533	2.0533	2.5983	2.5983	3.5743	3.5743	3.0051	2.4165	2.4165	3.0051
O4	1.3832	2.0533	2.0533		2.2152	1.4006	3.4952	2.0102	4.2253	2.0739	2.0739	3.8717	3.8717
O5	1.3832	2.0533	2.0533	2.2152		3.4952	1.4006	4.2253	2.0102	3.8717	3.8717	2.0739	2.0739
C6	2.3177	2.5983	2.5983	1.4006	3.4952		4.6294	1.0869	5.4816	1.0969	1.0969	4.8520	4.8520
C7	2.3177	2.5983	2.5983	3.4952	1.4006	4.6294		5.4816	1.0869	4.8520	4.8520	1.0969	1.0969
H8	3.2317	3.5743	3.5743	2.0102	4.2253	1.0869	5.4816		6.2354	1.7762	1.7762	5.7657	5.7657
H9	3.2317	3.5743	3.5743	4.2253	2.0102	5.4816	1.0869	6.2354		5.7657	5.7657	1.7762	1.7762
H10	2.6228	2.4165	3.0051	2.0739	3.8717	1.0969	4.8520	1.7762	5.7657		1.7806	5.1435	4.8254
H11	2.6228	3.0051	2.4165	2.0739	3.8717	1.0969	4.8520	1.7762	5.7657	1.7806		4.8254	5.1435
H12	2.6228	3.0051	2.4165	3.8717	2.0739	4.8520	1.0969	5.7657	1.7762	5.1435	4.8254		1.7806
H13	2.6228	2.4165	3.0051	3.8717	2.0739	4.8520	1.0969	5.7657	1.7762	4.8254	5.1435	1.7806

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	112.728	C1	O5	C7	112.728
H2	C1	H3	108.085	H2	C1	O4	110.594
H2	C1	O5	110.594	H3	C1	O4	110.594
H3	C1	O5	110.594	O4	C1	O5	106.400
O4	C6	H8	107.155	O4	C6	H10	111.701
O4	C6	H11	111.701	O5	C7	H9	107.155
O5	C7	H12	111.701	O5	C7	H13	111.701
H8	C6	H10	108.850	H8	C6	H11	108.850
H9	C7	H12	108.850	H9	C7	H13	108.850
H10	C6	H11	108.509	H12	C7	H13	108.509

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.041
2	H	0.358
3	H	0.358
4	O	-0.495
5	O	-0.495
6	C	-0.772
7	C	-0.772
8	H	0.261
9	H	0.261
10	H	0.314
11	H	0.314
12	H	0.314
13	H	0.314

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	2.395	2.395
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.739	0.000	0.000
y	0.000	-25.276	0.000
z	0.000	0.000	-33.765

Traceless
	x	y	z
x	-2.218	0.000	0.000
y	0.000	7.476	0.000
z	0.000	0.000	-5.258

Polar
3z²-r²	-10.515
x²-y²	-6.463
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	6.660	0.000	0.000
y	0.000	9.220	0.000
z	0.000	0.000	6.835

<r²> (average value of r²) Å²

<r²>	160.828
(<r²>)^1/2	12.682

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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