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/aug-cc-pVTZ

	hartrees
Energy at 0K	-268.063991
Energy at 298.15K	-268.073856
Nuclear repulsion energy	200.191962

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	2964	7.08
2	A	3206	2918	93.23
3	A	3170	2886	76.19
4	A	3141	2860	8.51
5	A	1654	1505	1.06
6	A	1633	1486	4.82
7	A	1614	1469	3.64
8	A	1600	1456	0.90
9	A	1462	1331	1.68
10	A	1342	1221	71.29
11	A	1288	1172	22.48
12	A	1256	1144	77.85
13	A	1018	927	3.34
14	A	657	598	7.12
15	A	345	314	4.87
16	A	165	151	0.52
17	A	96	87	2.76
18	B	3255	2963	69.91
19	B	3211	2924	61.34
20	B	3205	2918	7.34
21	B	3143	2861	114.17
22	B	1629	1483	4.91
23	B	1620	1474	4.23
24	B	1613	1468	10.19
25	B	1561	1421	15.24
26	B	1382	1259	28.95
27	B	1307	1190	325.61
28	B	1285	1170	2.50
29	B	1186	1080	125.74
30	B	1044	951	66.77
31	B	477	434	6.29
32	B	232	212	15.42
33	B	131	119	3.20

Unscaled Zero Point Vibrational Energy (zpe) 26590.5 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 24208.0 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/aug-cc-pVTZ

A	B	C
0.36201	0.10843	0.10162

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

Geometric Data calculated at HF/aug-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	1.537
H3	0.712	-0.530	1.537
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	2.486	-1.047
H9	-0.704	-2.486	-1.047
H10	-0.638	1.369	-1.295
H11	-0.618	2.425	0.118
H12	0.638	-1.369	-1.295
H13	0.618	-2.425	0.118

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	2.3474	2.3474	3.2433	3.2433	2.6758	2.6254	2.6758	2.6254
H2	1.0841		1.7745	2.0340	1.9755	2.5630	3.2334	3.5360	3.9712	2.9543	2.3686	3.6669	3.5367
H3	1.0841	1.7745		1.9755	2.0340	3.2334	2.5630	3.9712	3.5360	3.6669	3.5367	2.9543	2.3686
O4	1.3793	2.0340	1.9755		2.3070	1.3977	2.9046	2.0044	3.8594	2.0605	2.0544	2.6828	3.3112
O5	1.3793	1.9755	2.0340	2.3070		2.9046	1.3977	3.8594	2.0044	2.6828	3.3112	2.0605	2.0544
C6	2.3474	2.5630	3.2334	1.3977	2.9046		3.6664	1.0797	4.4040	1.0834	1.0868	3.3486	4.3543
C7	2.3474	3.2334	2.5630	2.9046	1.3977	3.6664		4.4040	1.0797	3.3486	4.3543	1.0834	1.0868
H8	3.2433	3.5360	3.9712	2.0044	3.8594	1.0797	4.4040		5.1674	1.7632	1.7628	3.8637	5.0476
H9	3.2433	3.9712	3.5360	3.8594	2.0044	4.4040	1.0797	5.1674		3.8637	5.0476	1.7632	1.7628
H10	2.6758	2.9543	3.6669	2.0605	2.6828	1.0834	3.3486	1.7632	3.8637		1.7640	3.0208	4.2386
H11	2.6254	2.3686	3.5367	2.0544	3.3112	1.0868	4.3543	1.7628	5.0476	1.7640		4.2386	5.0040
H12	2.6758	3.6669	2.9543	2.6828	2.0605	3.3486	1.0834	3.8637	1.7632	3.0208	4.2386		1.7640
H13	2.6254	3.5367	2.3686	3.3112	2.0544	4.3543	1.0868	5.0476	1.7628	4.2386	5.0040	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	115.408	C1	O5	C7	115.408
H2	C1	H3	109.850	H2	C1	O4	110.748
H2	C1	O5	106.014	H3	C1	O4	106.014
H3	C1	O5	110.748	O4	C1	O5	113.502
O4	C6	H8	107.320	O4	C6	H10	111.676
O4	C6	H11	110.938	O5	C7	H9	107.320
O5	C7	H12	111.676	O5	C7	H13	110.938
H8	C6	H10	109.200	H8	C6	H11	108.912
H9	C7	H12	109.200	H9	C7	H13	108.912
H10	C6	H11	108.741	H12	C7	H13	108.741

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.117
2	H	0.456
3	H	0.456
4	O	-0.597
5	O	-0.597
6	C	-0.854
7	C	-0.854
8	H	0.361
9	H	0.361
10	H	0.366
11	H	0.327
12	H	0.366
13	H	0.327

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	-0.156	0.156
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.788	-2.546	0.000
y	-2.546	-28.059	0.000
z	0.000	0.000	-29.495

Traceless
	x	y	z
x	-6.011	-2.546	0.000
y	-2.546	4.082	0.000
z	0.000	0.000	1.929

Polar
3z²-r²	3.857
x²-y²	-6.729
xy	-2.546
xz	0.000
yz	0.000

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

	x	y	z
x	6.001	-0.063	0.000
y	-0.063	7.522	0.000
z	0.000	0.000	6.539

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-268.056867
Energy at 298.15K	-268.066509
Nuclear repulsion energy	195.158702

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	2968	30.76
2	A₁	3130	2850	86.94
3	A₁	3063	2789	53.66
4	A₁	1678	1528	0.40
5	A₁	1625	1479	5.81
6	A₁	1605	1462	0.00
7	A₁	1396	1271	26.64
8	A₁	1281	1166	15.80
9	A₁	1140	1038	58.57
10	A₁	512	466	1.68
11	A₁	234	213	2.41
12	A₂	3168	2884	0.00
13	A₂	1617	1472	0.00
14	A₂	1394	1269	0.00
15	A₂	1283	1168	0.00
16	A₂	223	203	0.00
17	A₂	89	81	0.00
18	B₁	3168	2884	149.54
19	B₁	3081	2805	98.39
20	B₁	1617	1472	13.28
21	B₁	1301	1185	28.62
22	B₁	1247	1135	5.87
23	B₁	220	200	6.79
24	B₁	92	84	0.58
25	B₂	3260	2968	41.99
26	B₂	3127	2846	66.87
27	B₂	1645	1497	12.61
28	B₂	1621	1476	24.93
29	B₂	1579	1437	62.30
30	B₂	1353	1232	312.28
31	B₂	1270	1157	253.15
32	B₂	1103	1005	6.53
33	B₂	458	417	2.28

Unscaled Zero Point Vibrational Energy (zpe) 26419.0 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 24051.8 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 HF/aug-cc-pVTZ

A	B	C
0.85795	0.07827	0.07473

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

Geometric Data calculated at HF/aug-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	1.103	-0.503
O5	0.000	-1.103	-0.503
C6	0.000	2.316	0.178
C7	0.000	-2.316	0.178
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		1.0938	1.0938	1.3732	1.3732	2.3199	2.3199	3.2236	3.2236	2.6241	2.6241	2.6241	2.6241
H2	1.0938		1.7733	2.0324	2.0324	2.5989	2.5989	3.5652	3.5652	2.4271	3.0039	3.0039	2.4271
H3	1.0938	1.7733		2.0324	2.0324	2.5989	2.5989	3.5652	3.5652	3.0039	2.4271	2.4271	3.0039
O4	1.3732	2.0324	2.0324		2.2053	1.3913	3.4857	2.0005	4.2053	2.0564	2.0564	3.8617	3.8617
O5	1.3732	2.0324	2.0324	2.2053		3.4857	1.3913	4.2053	2.0005	3.8617	3.8617	2.0564	2.0564
C6	2.3199	2.5989	2.5989	1.3913	3.4857		4.6316	1.0791	5.4682	1.0875	1.0875	4.8601	4.8601
C7	2.3199	2.5989	2.5989	3.4857	1.3913	4.6316		5.4682	1.0791	4.8601	4.8601	1.0875	1.0875
H8	3.2236	3.5652	3.5652	2.0005	4.2053	1.0791	5.4682		6.2046	1.7617	1.7617	5.7587	5.7587
H9	3.2236	3.5652	3.5652	4.2053	2.0005	5.4682	1.0791	6.2046		5.7587	5.7587	1.7617	1.7617
H10	2.6241	2.4271	3.0039	2.0564	3.8617	1.0875	4.8601	1.7617	5.7587		1.7665	5.1566	4.8446
H11	2.6241	3.0039	2.4271	2.0564	3.8617	1.0875	4.8601	1.7617	5.7587	1.7665		4.8446	5.1566
H12	2.6241	3.0039	2.4271	3.8617	2.0564	4.8601	1.0875	5.7587	1.7617	5.1566	4.8446		1.7665
H13	2.6241	2.4271	3.0039	3.8617	2.0564	4.8601	1.0875	5.7587	1.7617	4.8446	5.1566	1.7665

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	114.101	C1	O5	C7	114.101
H2	C1	H3	108.313	H2	C1	O4	110.428
H2	C1	O5	110.428	H3	C1	O4	110.428
H3	C1	O5	110.428	O4	C1	O5	106.826
O4	C6	H8	107.478	O4	C6	H10	111.526
O4	C6	H11	111.526	O5	C7	H9	107.478
O5	C7	H12	111.526	O5	C7	H13	111.526
H8	C6	H10	108.808	H8	C6	H11	108.808
H9	C7	H12	108.808	H9	C7	H13	108.808
H10	C6	H11	108.623	H12	C7	H13	108.623

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.043
2	H	0.359
3	H	0.359
4	O	-0.535
5	O	-0.535
6	C	-0.851
7	C	-0.851
8	H	0.323
9	H	0.323
10	H	0.341
11	H	0.341
12	H	0.341
13	H	0.341

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	2.587	2.587
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.558	0.000	0.000
y	0.000	-25.214	0.000
z	0.000	0.000	-33.659

Traceless
	x	y	z
x	-2.121	0.000	0.000
y	0.000	7.395	0.000
z	0.000	0.000	-5.273

Polar
3z²-r²	-10.546
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	6.062	0.000	0.000
y	0.000	8.347	0.000
z	0.000	0.000	6.171

<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/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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