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/daug-cc-pVTZ

	hartrees
Energy at 0K	-268.064311
Energy at 298.15K	-268.074152
HF Energy	-268.064311
Nuclear repulsion energy	200.191185

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	2945	7.19
2	A	3206	2900	92.87
3	A	3170	2868	76.43
4	A	3141	2842	8.40
5	A	1654	1496	1.02
6	A	1632	1477	4.84
7	A	1614	1460	3.66
8	A	1600	1447	0.89
9	A	1463	1323	1.68
10	A	1342	1214	70.99
11	A	1288	1165	22.47
12	A	1256	1136	77.94
13	A	1018	921	3.36
14	A	657	595	7.11
15	A	345	312	4.86
16	A	165	149	0.52
17	A	95	86	2.77
18	B	3255	2945	69.72
19	B	3212	2905	61.23
20	B	3205	2899	7.46
21	B	3143	2843	114.41
22	B	1629	1474	4.87
23	B	1620	1465	4.43
24	B	1613	1459	10.04
25	B	1561	1412	15.37
26	B	1382	1250	29.00
27	B	1307	1183	325.09
28	B	1285	1162	2.27
29	B	1185	1072	126.31
30	B	1044	944	66.69
31	B	476	431	6.28
32	B	232	210	15.47
33	B	130	118	3.17

Unscaled Zero Point Vibrational Energy (zpe) 26588.9 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 24052.3 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/daug-cc-pVTZ

A	B	C
0.36210	0.10841	0.10162

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.914
H2	-0.712	0.530	1.536
H3	0.712	-0.530	1.536
O4	0.741	0.884	0.157
O5	-0.741	-0.884	0.157
C6	0.000	1.833	-0.552
C7	0.000	-1.833	-0.552
H8	0.704	2.484	-1.049
H9	-0.704	-2.484	-1.049
H10	-0.640	1.369	-1.293
H11	-0.616	2.427	0.119
H12	0.640	-1.369	-1.293
H13	0.616	-2.427	0.119

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0841	1.0841	1.3793	1.3793	2.3473	2.3473	3.2433	3.2433	2.6745	2.6265	2.6745	2.6265
H2	1.0841		1.7746	2.0339	1.9755	2.5627	3.2333	3.5364	3.9713	2.9519	2.3696	3.6659	3.5372
H3	1.0841	1.7746		1.9755	2.0339	3.2333	2.5627	3.9713	3.5364	3.6659	3.5372	2.9519	2.3696
O4	1.3793	2.0339	1.9755		2.3071	1.3976	2.9047	2.0043	3.8586	2.0605	2.0543	2.6816	3.3133
O5	1.3793	1.9755	2.0339	2.3071		2.9047	1.3976	3.8586	2.0043	2.6816	3.3133	2.0605	2.0543
C6	2.3473	2.5627	3.2333	1.3976	2.9047		3.6668	1.0797	4.4029	1.0834	1.0868	3.3489	4.3562
C7	2.3473	3.2333	2.5627	2.9047	1.3976	3.6668		4.4029	1.0797	3.3489	4.3562	1.0834	1.0868
H8	3.2433	3.5364	3.9713	2.0043	3.8586	1.0797	4.4029		5.1642	1.7632	1.7628	3.8619	5.0487
H9	3.2433	3.9713	3.5364	3.8586	2.0043	4.4029	1.0797	5.1642		3.8619	5.0487	1.7632	1.7628
H10	2.6745	2.9519	3.6659	2.0605	2.6816	1.0834	3.3489	1.7632	3.8619		1.7640	3.0231	4.2401
H11	2.6265	2.3696	3.5372	2.0543	3.3133	1.0868	4.3562	1.7628	5.0487	1.7640		4.2401	5.0068
H12	2.6745	3.6659	2.9519	2.6816	2.0605	3.3489	1.0834	3.8619	1.7632	3.0231	4.2401		1.7640
H13	2.6265	3.5372	2.3696	3.3133	2.0543	4.3562	1.0868	5.0487	1.7628	4.2401	5.0068	1.7640

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	115.400	C1	O5	C7	115.400
H2	C1	H3	109.864	H2	C1	O4	110.742
H2	C1	O5	106.012	H3	C1	O4	106.012
H3	C1	O5	110.742	O4	C1	O5	113.506
O4	C6	H8	107.315	O4	C6	H10	111.676
O4	C6	H11	110.939	O5	C7	H9	107.315
O5	C7	H12	111.676	O5	C7	H13	110.939
H8	C6	H10	109.199	H8	C6	H11	108.913
H9	C7	H12	109.199	H9	C7	H13	108.913
H10	C6	H11	108.743	H12	C7	H13	108.743

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.005
2	H	0.811
3	H	0.811
4	O	-0.890
5	O	-0.890
6	C	-1.684
7	C	-1.684
8	H	0.356
9	H	0.356
10	H	0.656
11	H	0.755
12	H	0.656
13	H	0.755

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	-0.157	0.157
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.783	-2.547	0.000
y	-2.547	-28.061	0.000
z	0.000	0.000	-29.496

Traceless
	x	y	z
x	-6.005	-2.547	0.000
y	-2.547	4.078	0.000
z	0.000	0.000	1.926

Polar
3z²-r²	3.853
x²-y²	-6.722
xy	-2.547
xz	0.000
yz	0.000

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

	x	y	z
x	6.005	-0.063	0.000
y	-0.063	7.525	0.000
z	0.000	0.000	6.543

<r²> (average value of r²) Å²

<r²>	132.218
(<r²>)^1/2	11.499

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-268.057212
Energy at 298.15K	-268.066833
HF Energy	-268.057212
Nuclear repulsion energy	195.173002

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	2950	30.66
2	A₁	3131	2832	86.79
3	A₁	3064	2771	53.86
4	A₁	1678	1518	0.43
5	A₁	1624	1469	5.77
6	A₁	1605	1452	0.00
7	A₁	1396	1263	26.72
8	A₁	1280	1157	15.72
9	A₁	1140	1031	58.42
10	A₁	512	463	1.67
11	A₁	234	212	2.40
12	A₂	3169	2867	0.00
13	A₂	1617	1462	0.00
14	A₂	1393	1260	0.00
15	A₂	1283	1160	0.00
16	A₂	223	201	0.00
17	A₂	89	81	0.00
18	B₁	3169	2867	149.06
19	B₁	3082	2788	98.15
20	B₁	1617	1463	13.24
21	B₁	1302	1177	28.77
22	B₁	1247	1128	5.83
23	B₁	219	198	6.78
24	B₁	92	84	0.60
25	B₂	3261	2950	41.97
26	B₂	3127	2829	66.76
27	B₂	1644	1487	12.66
28	B₂	1621	1466	24.77
29	B₂	1578	1428	62.95
30	B₂	1353	1224	309.45
31	B₂	1270	1148	253.84
32	B₂	1103	998	6.75
33	B₂	458	414	2.28

Unscaled Zero Point Vibrational Energy (zpe) 26420.2 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 23899.7 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/daug-cc-pVTZ

A	B	C
0.85726	0.07830	0.07476

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.316
H2	-0.887	0.000	0.956
H3	0.887	0.000	0.956
O4	0.000	1.102	-0.503
O5	0.000	-1.102	-0.503
C6	0.000	2.315	0.179
C7	0.000	-2.315	0.179
H8	0.000	3.102	-0.560
H9	0.000	-3.102	-0.560
H10	-0.883	2.422	0.804
H11	0.883	2.422	0.804
H12	0.883	-2.422	0.804
H13	-0.883	-2.422	0.804

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0937	1.0937	1.3732	1.3732	2.3194	2.3194	3.2229	3.2229	2.6234	2.6234	2.6234	2.6234
H2	1.0937		1.7735	2.0324	2.0324	2.5984	2.5984	3.5644	3.5644	2.4263	3.0033	3.0033	2.4263
H3	1.0937	1.7735		2.0324	2.0324	2.5984	2.5984	3.5644	3.5644	3.0033	2.4263	2.4263	3.0033
O4	1.3732	2.0324	2.0324		2.2044	1.3916	3.4849	2.0001	4.2041	2.0565	2.0565	3.8608	3.8608
O5	1.3732	2.0324	2.0324	2.2044		3.4849	1.3916	4.2041	2.0001	3.8608	3.8608	2.0565	2.0565
C6	2.3194	2.5984	2.5984	1.3916	3.4849		4.6307	1.0789	5.4671	1.0874	1.0874	4.8590	4.8590
C7	2.3194	2.5984	2.5984	3.4849	1.3916	4.6307		5.4671	1.0789	4.8590	4.8590	1.0874	1.0874
H8	3.2229	3.5644	3.5644	2.0001	4.2041	1.0789	5.4671		6.2031	1.7617	1.7617	5.7572	5.7572
H9	3.2229	3.5644	3.5644	4.2041	2.0001	5.4671	1.0789	6.2031		5.7572	5.7572	1.7617	1.7617
H10	2.6234	2.4263	3.0033	2.0565	3.8608	1.0874	4.8590	1.7617	5.7572		1.7666	5.1553	4.8431
H11	2.6234	3.0033	2.4263	2.0565	3.8608	1.0874	4.8590	1.7617	5.7572	1.7666		4.8431	5.1553
H12	2.6234	3.0033	2.4263	3.8608	2.0565	4.8590	1.0874	5.7572	1.7617	5.1553	4.8431		1.7666
H13	2.6234	2.4263	3.0033	3.8608	2.0565	4.8590	1.0874	5.7572	1.7617	4.8431	5.1553	1.7666

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	114.047	C1	O5	C7	114.047
H2	C1	H3	108.346	H2	C1	O4	110.434
H2	C1	O5	110.434	H3	C1	O4	110.434
H3	C1	O5	110.434	O4	C1	O5	106.766
O4	C6	H8	107.438	O4	C6	H10	111.522
O4	C6	H11	111.522	O5	C7	H9	107.438
O5	C7	H12	111.522	O5	C7	H13	111.522
H8	C6	H10	108.822	H8	C6	H11	108.822
H9	C7	H12	108.822	H9	C7	H13	108.822
H10	C6	H11	108.643	H12	C7	H13	108.643

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.462
2	H	0.750
3	H	0.750
4	O	-0.747
5	O	-0.747
6	C	-1.411
7	C	-1.411
8	H	0.577
9	H	0.577
10	H	0.531
11	H	0.531
12	H	0.531
13	H	0.531

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	2.588	2.588
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.559	0.000	0.000
y	0.000	-25.215	0.000
z	0.000	0.000	-33.652

Traceless
	x	y	z
x	-2.126	0.000	0.000
y	0.000	7.390	0.000
z	0.000	0.000	-5.265

Polar
3z²-r²	-10.529
x²-y²	-6.344
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	6.072	0.000	0.000
y	0.000	8.347	0.000
z	0.000	0.000	6.176

<r²> (average value of r²) Å²

<r²>	160.056
(<r²>)^1/2	12.651

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

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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