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/6-311G**

	hartrees
Energy at 0K	-268.028358
Energy at 298.15K	-268.038224
Nuclear repulsion energy	200.172227

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	2971	8.05
2	A	3217	2923	102.53
3	A	3184	2893	87.97
4	A	3147	2859	3.92
5	A	1653	1502	0.53
6	A	1635	1486	4.92
7	A	1612	1465	3.99
8	A	1599	1453	1.66
9	A	1468	1334	1.78
10	A	1342	1219	77.60
11	A	1286	1169	26.25
12	A	1259	1144	76.71
13	A	1023	929	4.85
14	A	662	601	8.68
15	A	344	313	5.95
16	A	164	149	0.90
17	A	99	90	2.84
18	B	3269	2970	80.85
19	B	3230	2934	70.14
20	B	3216	2922	12.49
21	B	3148	2860	118.36
22	B	1632	1483	2.50
23	B	1623	1474	11.40
24	B	1612	1464	7.09
25	B	1563	1420	23.93
26	B	1384	1258	31.80
27	B	1311	1191	342.60
28	B	1283	1165	0.95
29	B	1189	1080	109.79
30	B	1049	953	69.15
31	B	475	431	5.94
32	B	237	215	18.83
33	B	128	116	3.09

Unscaled Zero Point Vibrational Energy (zpe) 26657.0 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 24217.9 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/6-311G**

A	B	C
0.35975	0.10885	0.10205

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

Geometric Data calculated at HF/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.916
H2	-0.711	0.533	1.539
H3	0.711	-0.533	1.539
O4	0.746	0.880	0.158
O5	-0.746	-0.880	0.158
C6	0.000	1.828	-0.553
C7	0.000	-1.828	-0.553
H8	0.702	2.455	-1.084
H9	-0.702	-2.455	-1.084
H10	-0.669	1.356	-1.265
H11	-0.587	2.448	0.123
H12	0.669	-1.356	-1.265
H13	0.587	-2.448	0.123

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0854	1.0854	1.3806	1.3806	2.3449	2.3449	3.2439	3.2439	2.6540	2.6388	2.6540	2.6388
H2	1.0854		1.7770	2.0378	1.9766	2.5616	3.2335	3.5466	3.9764	2.9232	2.3850	3.6521	3.5456
H3	1.0854	1.7770		1.9766	2.0378	3.2335	2.5616	3.9764	3.5466	3.6521	3.5456	2.9232	2.3850
O4	1.3806	2.0378	1.9766		2.3076	1.3996	2.8974	2.0062	3.8427	2.0624	2.0572	2.6517	3.3319
O5	1.3806	1.9766	2.0378	2.3076		2.8974	1.3996	3.8427	2.0062	2.6517	3.3319	2.0624	2.0572
C6	2.3449	2.5616	3.2335	1.3996	2.8974		3.6552	1.0813	4.3725	1.0851	1.0890	3.3301	4.3679
C7	2.3449	3.2335	2.5616	2.8974	1.3996	3.6552		4.3725	1.0813	3.3301	4.3679	1.0851	1.0890
H8	3.2439	3.5466	3.9764	2.0062	3.8427	1.0813	4.3725		5.1076	1.7672	1.7660	3.8157	5.0507
H9	3.2439	3.9764	3.5466	3.8427	2.0062	4.3725	1.0813	5.1076		3.8157	5.0507	1.7672	1.7660
H10	2.6540	2.9232	3.6521	2.0624	2.6517	1.0851	3.3301	1.7672	3.8157		1.7680	3.0243	4.2392
H11	2.6388	2.3850	3.5456	2.0572	3.3319	1.0890	4.3679	1.7660	5.0507	1.7680		4.2392	5.0337
H12	2.6540	3.6521	2.9232	2.6517	2.0624	3.3301	1.0851	3.8157	1.7672	3.0243	4.2392		1.7680
H13	2.6388	3.5456	2.3850	3.3319	2.0572	4.3679	1.0890	5.0507	1.7660	4.2392	5.0337	1.7680

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	115.008	C1	O5	C7	115.008
H2	C1	H3	109.889	H2	C1	O4	110.881
H2	C1	O5	105.929	H3	C1	O4	105.929
H3	C1	O5	110.881	O4	C1	O5	113.377
O4	C6	H8	107.239	O4	C6	H10	111.582
O4	C6	H11	110.902	O5	C7	H9	107.239
O5	C7	H12	111.582	O5	C7	H13	110.902
H8	C6	H10	109.321	H8	C6	H11	108.923
H9	C7	H12	109.321	H9	C7	H13	108.923
H10	C6	H11	108.822	H12	C7	H13	108.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.325
2	H	0.074
3	H	0.074
4	O	-0.473
5	O	-0.473
6	C	-0.016
7	C	-0.016
8	H	0.093
9	H	0.093
10	H	0.090
11	H	0.069
12	H	0.090
13	H	0.069

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	-0.197	0.197
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.777	-2.750	0.000
y	-2.750	-27.644	0.000
z	0.000	0.000	-29.183

Traceless
	x	y	z
x	-6.364	-2.750	0.000
y	-2.750	4.336	0.000
z	0.000	0.000	2.028

Polar
3z²-r²	4.056
x²-y²	-7.134
xy	-2.750
xz	0.000
yz	0.000

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

	x	y	z
x	5.097	-0.058	0.000
y	-0.058	6.517	0.000
z	0.000	0.000	5.696

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-268.019095
Energy at 298.15K	-268.028724
Nuclear repulsion energy	195.041467

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	2974	38.93
2	A₁	3135	2848	87.20
3	A₁	3072	2791	50.36
4	A₁	1686	1531	1.97
5	A₁	1628	1479	4.69
6	A₁	1608	1461	0.02
7	A₁	1400	1272	29.26
8	A₁	1284	1167	17.11
9	A₁	1146	1041	65.87
10	A₁	511	464	1.87
11	A₁	234	213	2.23
12	A₂	3176	2885	0.00
13	A₂	1614	1466	0.00
14	A₂	1396	1268	0.00
15	A₂	1282	1165	0.00
16	A₂	226	205	0.00
17	A₂	86	78	0.00
18	B₁	3176	2886	187.24
19	B₁	3095	2812	119.72
20	B₁	1614	1467	12.55
21	B₁	1303	1184	37.58
22	B₁	1250	1135	8.03
23	B₁	220	200	8.15
24	B₁	87	79	0.58
25	B₂	3273	2974	43.37
26	B₂	3131	2845	62.80
27	B₂	1654	1503	21.73
28	B₂	1623	1474	32.84
29	B₂	1586	1441	80.62
30	B₂	1357	1233	327.21
31	B₂	1275	1158	218.82
32	B₂	1106	1005	6.17
33	B₂	459	417	2.78

Unscaled Zero Point Vibrational Energy (zpe) 26482.9 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 24059.7 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/6-311G**

A	B	C
0.85226	0.07832	0.07475

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

Geometric Data calculated at HF/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
H2	-0.888	0.000	0.956
H3	0.888	0.000	0.956
O4	0.000	1.103	-0.505
O5	0.000	-1.103	-0.505
C6	0.000	2.315	0.181
C7	0.000	-2.315	0.181
H8	0.000	3.103	-0.558
H9	0.000	-3.103	-0.558
H10	-0.885	2.420	0.807
H11	0.885	2.420	0.807
H12	0.885	-2.420	0.807
H13	-0.885	-2.420	0.807

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0953	1.0953	1.3744	1.3744	2.3186	2.3186	3.2236	3.2236	2.6234	2.6234	2.6234	2.6234
H2	1.0953		1.7767	2.0347	2.0347	2.5977	2.5977	3.5652	3.5652	2.4246	3.0040	3.0040	2.4246
H3	1.0953	1.7767		2.0347	2.0347	2.5977	2.5977	3.5652	3.5652	3.0040	2.4246	2.4246	3.0040
O4	1.3744	2.0347	2.0347		2.2054	1.3926	3.4856	2.0010	4.2061	2.0595	2.0595	3.8621	3.8621
O5	1.3744	2.0347	2.0347	2.2054		3.4856	1.3926	4.2061	2.0010	3.8621	3.8621	2.0595	2.0595
C6	2.3186	2.5977	2.5977	1.3926	3.4856		4.6294	1.0806	5.4679	1.0896	1.0896	4.8573	4.8573
C7	2.3186	2.5977	2.5977	3.4856	1.3926	4.6294		5.4679	1.0806	4.8573	4.8573	1.0896	1.0896
H8	3.2236	3.5652	3.5652	2.0010	4.2061	1.0806	5.4679		6.2060	1.7649	1.7649	5.7578	5.7578
H9	3.2236	3.5652	3.5652	4.2061	2.0010	5.4679	1.0806	6.2060		5.7578	5.7578	1.7649	1.7649
H10	2.6234	2.4246	3.0040	2.0595	3.8621	1.0896	4.8573	1.7649	5.7578		1.7705	5.1537	4.8400
H11	2.6234	3.0040	2.4246	2.0595	3.8621	1.0896	4.8573	1.7649	5.7578	1.7705		4.8400	5.1537
H12	2.6234	3.0040	2.4246	3.8621	2.0595	4.8573	1.0896	5.7578	1.7649	5.1537	4.8400		1.7705
H13	2.6234	2.4246	3.0040	3.8621	2.0595	4.8573	1.0896	5.7578	1.7649	4.8400	5.1537	1.7705

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	113.840	C1	O5	C7	113.840
H2	C1	H3	108.396	H2	C1	O4	110.438
H2	C1	O5	110.438	H3	C1	O4	110.438
H3	C1	O5	110.438	O4	C1	O5	106.699
O4	C6	H8	107.339	O4	C6	H10	111.550
O4	C6	H11	111.550	O5	C7	H9	107.339
O5	C7	H12	111.550	O5	C7	H13	111.550
H8	C6	H10	108.828	H8	C6	H11	108.828
H9	C7	H12	108.828	H9	C7	H13	108.828
H10	C6	H11	108.674	H12	C7	H13	108.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.339
2	H	0.039
3	H	0.039
4	O	-0.433
5	O	-0.433
6	C	-0.019
7	C	-0.019
8	H	0.102
9	H	0.102
10	H	0.070
11	H	0.070
12	H	0.070
13	H	0.070

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	2.745	2.745
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.617	0.000	0.000
y	0.000	-24.483	0.000
z	0.000	0.000	-33.486

Traceless
	x	y	z
x	-2.632	0.000	0.000
y	0.000	8.069	0.000
z	0.000	0.000	-5.436

Polar
3z²-r²	-10.873
x²-y²	-7.134
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	5.295	0.000	0.000
y	0.000	7.262	0.000
z	0.000	0.000	5.222

<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/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H8O2 (Methane, dimethoxy-)

using model chemistry: HF/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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