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 B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-269.503406
Energy at 298.15K	-269.512892
HF Energy	-269.503406
Nuclear repulsion energy	197.124795

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3025	5.54
2	A	3006	2960	77.84
3	A	2943	2898	54.16
4	A	2935	2890	32.97
5	A	1483	1460	5.43
6	A	1466	1443	0.51
7	A	1454	1431	3.88
8	A	1433	1411	0.00
9	A	1300	1281	0.21
10	A	1177	1159	13.00
11	A	1150	1132	9.37
12	A	1091	1074	91.42
13	A	893	879	1.87
14	A	586	577	4.10
15	A	312	307	3.59
16	A	139	137	0.29
17	A	101	100	2.08
18	B	3072	3025	45.61
19	B	3004	2958	6.37
20	B	2994	2948	48.74
21	B	2937	2892	124.58
22	B	1475	1452	7.84
23	B	1454	1432	2.85
24	B	1444	1422	5.72
25	B	1392	1370	10.28
26	B	1221	1202	14.24
27	B	1149	1131	0.38
28	B	1115	1098	86.27
29	B	1010	995	259.27
30	B	900	886	90.22
31	B	446	439	5.15
32	B	216	213	15.71
33	B	121	120	1.17

Unscaled Zero Point Vibrational Energy (zpe) 24244.4 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 23873.5 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 B97D3/aug-cc-pVTZ

A	B	C
0.34012	0.10690	0.10036

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.934
H2	-0.722	0.547	1.557
H3	0.722	-0.547	1.557
O4	0.781	0.892	0.170
O5	-0.781	-0.892	0.170
C6	0.000	1.832	-0.571
C7	0.000	-1.832	-0.571
H8	0.705	2.497	-1.074
H9	-0.705	-2.497	-1.074
H10	-0.630	1.332	-1.317
H11	-0.643	2.421	0.100
H12	0.630	-1.332	-1.317
H13	0.643	-2.421	0.100

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0994	1.0994	1.4106	1.4106	2.3708	2.3708	3.2809	3.2809	2.6904	2.6399	2.6904	2.6399
H2	1.0994		1.8119	2.0744	1.9997	2.5885	3.2724	3.5720	4.0235	2.9807	2.3747	3.6902	3.5769
H3	1.0994	1.8119		1.9997	2.0744	3.2724	2.5885	4.0235	3.5720	3.6902	3.5769	2.9807	2.3747
O4	1.4106	2.0744	1.9997		2.3707	1.4289	2.9282	2.0320	3.9035	2.0961	2.0906	2.6789	3.3160
O5	1.4106	1.9997	2.0744	2.3707		2.9282	1.4289	3.9035	2.0320	2.6789	3.3160	2.0961	2.0906
C6	2.3708	2.5885	3.2724	1.4289	2.9282		3.6630	1.0919	4.4144	1.0967	1.1006	3.3104	4.3526
C7	2.3708	3.2724	2.5885	2.9282	1.4289	3.6630		4.4144	1.0919	3.3104	4.3526	1.0967	1.1006
H8	3.2809	3.5720	4.0235	2.0320	3.9035	1.0919	4.4144		5.1895	1.7884	1.7889	3.8374	5.0563
H9	3.2809	4.0235	3.5720	3.9035	2.0320	4.4144	1.0919	5.1895		3.8374	5.0563	1.7884	1.7889
H10	2.6904	2.9807	3.6902	2.0961	2.6789	1.0967	3.3104	1.7884	3.8374		1.7872	2.9462	4.2082
H11	2.6399	2.3747	3.5769	2.0906	3.3160	1.1006	4.3526	1.7889	5.0563	1.7872		4.2082	5.0092
H12	2.6904	3.6902	2.9807	2.6789	2.0961	3.3104	1.0967	3.8374	1.7884	2.9462	4.2082		1.7872
H13	2.6399	3.5769	2.3747	3.3160	2.0906	4.3526	1.1006	5.0563	1.7889	4.2082	5.0092	1.7872

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	113.217	C1	O5	C7	113.217
H2	C1	H3	110.986	H2	C1	O4	110.863
H2	C1	O5	104.956	H3	C1	O4	104.956
H3	C1	O5	110.863	O4	C1	O5	114.347
O4	C6	H8	106.664	O4	C6	H10	111.508
O4	C6	H11	110.812	O5	C7	H9	106.664
O5	C7	H12	111.508	O5	C7	H13	110.812
H8	C6	H10	109.602	H8	C6	H11	109.359
H9	C7	H12	109.602	H9	C7	H13	109.359
H10	C6	H11	108.856	H12	C7	H13	108.856

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.205
2	H	0.235
3	H	0.235
4	O	-0.477
5	O	-0.477
6	C	-0.432
7	C	-0.432
8	H	0.173
9	H	0.173
10	H	0.216
11	H	0.184
12	H	0.216
13	H	0.184

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	-0.254	0.254
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.073	-2.282	0.000
y	-2.282	-28.659	0.000
z	0.000	0.000	-30.036

Traceless
	x	y	z
x	-5.725	-2.282	0.000
y	-2.282	3.895	0.000
z	0.000	0.000	1.830

Polar
3z²-r²	3.659
x²-y²	-6.414
xy	-2.282
xz	0.000
yz	0.000

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

	x	y	z
x	6.992	-0.104	0.000
y	-0.104	8.941	0.000
z	0.000	0.000	7.608

<r²> (average value of r²) Å²

<r²>	134.503
(<r²>)^1/2	11.598

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-269.494490
Energy at 298.15K	-269.503749
HF Energy	-269.494490
Nuclear repulsion energy	192.196221

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	3027	21.32
2	A₁	2918	2873	77.51
3	A₁	2809	2766	72.89
4	A₁	1506	1483	0.09
5	A₁	1471	1449	4.19
6	A₁	1439	1417	0.45
7	A₁	1228	1209	16.21
8	A₁	1113	1096	4.09
9	A₁	1008	992	56.23
10	A₁	465	458	2.24
11	A₁	212	209	1.93
12	A₂	2959	2914	0.00
13	A₂	1456	1434	0.00
14	A₂	1219	1201	0.00
15	A₂	1146	1129	0.00
16	A₂	207	204	0.00
17	A₂	69	68	0.00
18	B₁	2959	2914	132.39
19	B₁	2821	2778	130.58
20	B₁	1457	1434	13.40
21	B₁	1162	1144	15.73
22	B₁	1114	1097	5.32
23	B₁	218	214	4.70
24	B₁	74	73	0.61
25	B₂	3074	3027	27.60
26	B₂	2916	2871	82.38
27	B₂	1478	1455	2.81
28	B₂	1453	1430	14.09
29	B₂	1402	1380	46.53
30	B₂	1179	1161	74.51
31	B₂	1103	1086	411.71
32	B₂	962	947	0.99
33	B₂	417	411	3.40

Unscaled Zero Point Vibrational Energy (zpe) 24042.6 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 23674.8 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 B97D3/aug-cc-pVTZ

A	B	C
0.79792	0.07683	0.07304

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.309
H2	-0.902	0.000	0.959
H3	0.902	0.000	0.959
O4	0.000	1.120	-0.533
O5	0.000	-1.120	-0.533
C6	0.000	2.335	0.204
C7	0.000	-2.335	0.204
H8	0.000	3.146	-0.527
H9	0.000	-3.146	-0.527
H10	-0.895	2.421	0.840
H11	0.895	2.421	0.840
H12	0.895	-2.421	0.840
H13	-0.895	-2.421	0.840

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.1118	1.1118	1.4017	1.4017	2.3371	2.3371	3.2551	3.2551	2.6355	2.6355	2.6355	2.6355
H2	1.1118		1.8043	2.0726	2.0726	2.6145	2.6145	3.5943	3.5943	2.4243	3.0177	3.0177	2.4243
H3	1.1118	1.8043		2.0726	2.0726	2.6145	2.6145	3.5943	3.5943	3.0177	2.4243	2.4243	3.0177
O4	1.4017	2.0726	2.0726		2.2407	1.4202	3.5326	2.0255	4.2662	2.0926	2.0926	3.9026	3.9026
O5	1.4017	2.0726	2.0726	2.2407		3.5326	1.4202	4.2662	2.0255	3.9026	3.9026	2.0926	2.0926
C6	2.3371	2.6145	2.6145	1.4202	3.5326		4.6693	1.0915	5.5290	1.1017	1.1017	4.8812	4.8812
C7	2.3371	2.6145	2.6145	3.5326	1.4202	4.6693		5.5290	1.0915	4.8812	4.8812	1.1017	1.1017
H8	3.2551	3.5943	3.5943	2.0255	4.2662	1.0915	5.5290		6.2917	1.7873	1.7873	5.8020	5.8020
H9	3.2551	3.5943	3.5943	4.2662	2.0255	5.5290	1.0915	6.2917		5.8020	5.8020	1.7873	1.7873
H10	2.6355	2.4243	3.0177	2.0926	3.9026	1.1017	4.8812	1.7873	5.8020		1.7899	5.1629	4.8427
H11	2.6355	3.0177	2.4243	2.0926	3.9026	1.1017	4.8812	1.7873	5.8020	1.7899		4.8427	5.1629
H12	2.6355	3.0177	2.4243	3.9026	2.0926	4.8812	1.1017	5.8020	1.7873	5.1629	4.8427		1.7899
H13	2.6355	2.4243	3.0177	3.9026	2.0926	4.8812	1.1017	5.8020	1.7873	4.8427	5.1629	1.7899

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	111.826	C1	O5	C7	111.826
H2	C1	H3	108.467	H2	C1	O4	110.564
H2	C1	O5	110.564	H3	C1	O4	110.564
H3	C1	O5	110.564	O4	C1	O5	106.124
O4	C6	H8	106.766	O4	C6	H10	111.528
O4	C6	H11	111.528	O5	C7	H9	106.766
O5	C7	H12	111.528	O5	C7	H13	111.528
H8	C6	H10	109.159	H8	C6	H11	109.159
H9	C7	H12	109.159	H9	C7	H13	109.159
H10	C6	H11	108.644	H12	C7	H13	108.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.274
2	H	0.198
3	H	0.198
4	O	-0.438
5	O	-0.438
6	C	-0.433
7	C	-0.433
8	H	0.149
9	H	0.149
10	H	0.194
11	H	0.194
12	H	0.194
13	H	0.194

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	2.259	2.259
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.147	0.000	0.000
y	0.000	-25.741	0.000
z	0.000	0.000	-34.085

Traceless
	x	y	z
x	-2.234	0.000	0.000
y	0.000	7.375	0.000
z	0.000	0.000	-5.141

Polar
3z²-r²	-10.281
x²-y²	-6.406
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	7.042	0.000	0.000
y	0.000	10.025	0.000
z	0.000	0.000	7.246

<r²> (average value of r²) Å²

<r²>	163.551
(<r²>)^1/2	12.789

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

using model chemistry: B97D3/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: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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