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 HF/6-31G(2df,p)

	hartrees
Energy at 0K	-267.985579
Energy at 298.15K	-267.995455
Nuclear repulsion energy	200.577815

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	2958	5.22
2	A	3221	2917	92.30
3	A	3171	2872	71.10
4	A	3147	2850	12.95
5	A	1655	1499	0.51
6	A	1636	1482	4.13
7	A	1615	1462	2.71
8	A	1601	1450	1.84
9	A	1463	1325	1.75
10	A	1344	1217	74.32
11	A	1291	1169	25.41
12	A	1262	1143	72.84
13	A	1026	929	3.53
14	A	660	598	6.60
15	A	346	313	5.10
16	A	166	150	0.59
17	A	101	92	2.41
18	B	3267	2958	77.76
19	B	3220	2915	17.29
20	B	3216	2912	59.16
21	B	3149	2852	100.60
22	B	1634	1480	1.29
23	B	1625	1471	9.28
24	B	1614	1461	4.56
25	B	1564	1416	21.55
26	B	1386	1255	30.32
27	B	1313	1189	321.17
28	B	1287	1166	2.96
29	B	1193	1080	104.12
30	B	1053	954	58.89
31	B	477	432	5.86
32	B	239	216	17.18
33	B	131	119	2.65

Unscaled Zero Point Vibrational Energy (zpe) 26669.3 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 24149.0 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 HF/6-31G(2df,p)

A	B	C
0.35604	0.11033	0.10295

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.922
H2	-0.711	0.533	1.548
H3	0.711	-0.533	1.548
O4	0.745	0.879	0.165
O5	-0.745	-0.879	0.165
C6	0.000	1.810	-0.561
C7	0.000	-1.810	-0.561
H8	0.702	2.453	-1.077
H9	-0.702	-2.453	-1.077
H10	-0.645	1.329	-1.289
H11	-0.615	2.420	0.099
H12	0.645	-1.329	-1.289
H13	0.615	-2.420	0.099

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0869	1.0869	1.3784	1.3784	2.3405	2.3405	3.2413	3.2413	2.6597	2.6295	2.6597	2.6295
H2	1.0869		1.7779	2.0374	1.9763	2.5660	3.2319	3.5455	3.9755	2.9472	2.3810	3.6547	3.5470
H3	1.0869	1.7779		1.9763	2.0374	3.2319	2.5660	3.9755	3.5455	3.6547	3.5470	2.9472	2.3810
O4	1.3784	2.0374	1.9763		2.3038	1.3965	2.8834	2.0057	3.8386	2.0617	2.0569	2.6458	3.3023
O5	1.3784	1.9763	2.0374	2.3038		2.8834	1.3965	3.8386	2.0057	2.6458	3.3023	2.0617	2.0569
C6	2.3405	2.5660	3.2319	1.3965	2.8834		3.6209	1.0823	4.3513	1.0854	1.0893	3.2870	4.3260
C7	2.3405	3.2319	2.5660	2.8834	1.3965	3.6209		4.3513	1.0823	3.2870	4.3260	1.0854	1.0893
H8	3.2413	3.5455	3.9755	2.0057	3.8386	1.0823	4.3513		5.1025	1.7669	1.7661	3.7885	5.0138
H9	3.2413	3.9755	3.5455	3.8386	2.0057	4.3513	1.0823	5.1025		3.7885	5.0138	1.7669	1.7661
H10	2.6597	2.9472	3.6547	2.0617	2.6458	1.0854	3.2870	1.7669	3.7885		1.7660	2.9552	4.1924
H11	2.6295	2.3810	3.5470	2.0569	3.3023	1.0893	4.3260	1.7661	5.0138	1.7660		4.1924	4.9947
H12	2.6597	3.6547	2.9472	2.6458	2.0617	3.2870	1.0854	3.7885	1.7669	2.9552	4.1924		1.7660
H13	2.6295	3.5470	2.3810	3.3023	2.0569	4.3260	1.0893	5.0138	1.7661	4.1924	4.9947	1.7660

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	115.011	C1	O5	C7	115.011
H2	C1	H3	109.749	H2	C1	O4	110.913
H2	C1	O5	105.968	H3	C1	O4	105.968
H3	C1	O5	110.913	O4	C1	O5	113.369
O4	C6	H8	107.342	O4	C6	H10	111.726
O4	C6	H11	111.077	O5	C7	H9	107.342
O5	C7	H12	111.726	O5	C7	H13	111.077
H8	C6	H10	109.201	H8	C6	H11	108.838
H9	C7	H12	109.201	H9	C7	H13	108.838
H10	C6	H11	108.600	H12	C7	H13	108.600

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.196
2	H	0.121
3	H	0.121
4	O	-0.439
5	O	-0.439
6	C	-0.184
7	C	-0.184
8	H	0.146
9	H	0.146
10	H	0.138
11	H	0.120
12	H	0.138
13	H	0.120

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	-0.222	0.222
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.179	-2.506	0.000
y	-2.506	-27.844	0.000
z	0.000	0.000	-29.149

Traceless
	x	y	z
x	-5.682	-2.506	0.000
y	-2.506	3.819	0.000
z	0.000	0.000	1.862

Polar
3z²-r²	3.725
x²-y²	-6.334
xy	-2.506
xz	0.000
yz	0.000

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

	x	y	z
x	5.111	-0.027	0.000
y	-0.027	6.587	0.000
z	0.000	0.000	5.743

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-267.977602
Energy at 298.15K	-267.987260
Nuclear repulsion energy	195.249163

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	2961	37.60
2	A₁	3136	2840	67.49
3	A₁	3061	2772	46.96
4	A₁	1687	1527	1.75
5	A₁	1629	1475	2.56
6	A₁	1609	1457	0.06
7	A₁	1401	1269	28.46
8	A₁	1288	1166	13.58
9	A₁	1144	1036	57.69
10	A₁	516	467	1.37
11	A₁	235	212	2.33
12	A₂	3181	2880	0.00
13	A₂	1618	1465	0.00
14	A₂	1392	1261	0.00
15	A₂	1286	1165	0.00
16	A₂	226	205	0.00
17	A₂	94	85	0.00
18	B₁	3182	2881	158.22
19	B₁	3085	2793	114.18
20	B₁	1618	1465	9.91
21	B₁	1308	1184	30.91
22	B₁	1252	1134	6.20
23	B₁	225	204	6.80
24	B₁	93	85	0.72
25	B₂	3270	2961	40.28
26	B₂	3133	2837	61.31
27	B₂	1656	1499	19.33
28	B₂	1625	1472	25.23
29	B₂	1583	1434	83.04
30	B₂	1360	1232	319.15
31	B₂	1278	1157	214.23
32	B₂	1111	1006	7.53
33	B₂	460	417	2.52

Unscaled Zero Point Vibrational Energy (zpe) 26506.0 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 24001.2 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 HF/6-31G(2df,p)

A	B	C
0.85575	0.07850	0.07493

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.318
H2	-0.887	0.000	0.963
H3	0.887	0.000	0.963
O4	0.000	1.100	-0.503
O5	0.000	-1.100	-0.503
C6	0.000	2.312	0.177
C7	0.000	-2.312	0.177
H8	0.000	3.100	-0.565
H9	0.000	-3.100	-0.565
H10	-0.884	2.422	0.804
H11	0.884	2.422	0.804
H12	0.884	-2.422	0.804
H13	-0.884	-2.422	0.804

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0966	1.0966	1.3722	1.3722	2.3166	2.3166	3.2230	3.2230	2.6236	2.6236	2.6236	2.6236
H2	1.0966		1.7732	2.0359	2.0359	2.5984	2.5984	3.5679	3.5679	2.4271	3.0043	3.0043	2.4271
H3	1.0966	1.7732		2.0359	2.0359	2.5984	2.5984	3.5679	3.5679	3.0043	2.4271	2.4271	3.0043
O4	1.3722	2.0359	2.0359		2.1991	1.3901	3.4788	2.0011	4.1998	2.0589	2.0589	3.8589	3.8589
O5	1.3722	2.0359	2.0359	2.1991		3.4788	1.3901	4.1998	2.0011	3.8589	3.8589	2.0589	2.0589
C6	2.3166	2.5984	2.5984	1.3901	3.4788		4.6246	1.0816	5.4626	1.0898	1.0898	4.8567	4.8567
C7	2.3166	2.5984	2.5984	3.4788	1.3901	4.6246		5.4626	1.0816	4.8567	4.8567	1.0898	1.0898
H8	3.2230	3.5679	3.5679	2.0011	4.1998	1.0816	5.4626		6.1995	1.7652	1.7652	5.7571	5.7571
H9	3.2230	3.5679	3.5679	4.1998	2.0011	5.4626	1.0816	6.1995		5.7571	5.7571	1.7652	1.7652
H10	2.6236	2.4271	3.0043	2.0589	3.8589	1.0898	4.8567	1.7652	5.7571		1.7682	5.1564	4.8437
H11	2.6236	3.0043	2.4271	2.0589	3.8589	1.0898	4.8567	1.7652	5.7571	1.7682		4.8437	5.1564
H12	2.6236	3.0043	2.4271	3.8589	2.0589	4.8567	1.0898	5.7571	1.7652	5.1564	4.8437		1.7682
H13	2.6236	2.4271	3.0043	3.8589	2.0589	4.8567	1.0898	5.7571	1.7652	4.8437	5.1564	1.7682

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	113.996	C1	O5	C7	113.996
H2	C1	H3	107.909	H2	C1	O4	110.611
H2	C1	O5	110.611	H3	C1	O4	110.611
H3	C1	O5	110.611	O4	C1	O5	106.512
O4	C6	H8	107.464	O4	C6	H10	111.671
O4	C6	H11	111.671	O5	C7	H9	107.464
O5	C7	H12	111.671	O5	C7	H13	111.671
H8	C6	H10	108.765	H8	C6	H11	108.765
H9	C7	H12	108.765	H9	C7	H13	108.765
H10	C6	H11	108.427	H12	C7	H13	108.427

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.245
2	H	0.085
3	H	0.085
4	O	-0.420
5	O	-0.420
6	C	-0.184
7	C	-0.184
8	H	0.156
9	H	0.156
10	H	0.121
11	H	0.121
12	H	0.121
13	H	0.121

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	2.490	2.490
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.512	0.000	0.000
y	0.000	-24.757	0.000
z	0.000	0.000	-32.952

Traceless
	x	y	z
x	-2.657	0.000	0.000
y	0.000	7.475	0.000
z	0.000	0.000	-4.817

Polar
3z²-r²	-9.635
x²-y²	-6.755
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	5.336	0.000	0.000
y	0.000	7.308	0.000
z	0.000	0.000	5.208

<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: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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