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/3-21G

	hartrees
Energy at 0K	-266.474941
Energy at 298.15K	-266.484742
Nuclear repulsion energy	197.171557

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3307	2995	1.96
2	A	3263	2955	69.04
3	A	3224	2919	75.48
4	A	3190	2889	1.07
5	A	1701	1541	3.56
6	A	1689	1530	0.36
7	A	1669	1511	6.82
8	A	1614	1462	1.54
9	A	1451	1314	0.93
10	A	1299	1176	33.95
11	A	1271	1151	10.86
12	A	1211	1097	110.93
13	A	969	877	6.40
14	A	636	576	11.80
15	A	317	287	9.60
16	A	159	144	0.20
17	A	122	111	4.28
18	B	3307	2994	58.21
19	B	3275	2966	54.67
20	B	3261	2953	6.82
21	B	3190	2889	83.79
22	B	1695	1535	6.79
23	B	1670	1513	2.32
24	B	1635	1480	4.09
25	B	1555	1408	27.33
26	B	1345	1218	9.01
27	B	1270	1151	13.15
28	B	1259	1140	216.00
29	B	1160	1051	118.06
30	B	988	895	49.73
31	B	452	410	10.81
32	B	218	198	31.94
33	B	149	135	4.39

Unscaled Zero Point Vibrational Energy (zpe) 26760.7 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 24234.4 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/3-21G

A	B	C
0.32556	0.10956	0.10072

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

Geometric Data calculated at HF/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.979
H2	-0.710	0.534	1.593
H3	0.710	-0.534	1.593
O4	0.772	0.887	0.192
O5	-0.772	-0.887	0.192
C6	0.000	1.807	-0.607
C7	0.000	-1.807	-0.607
H8	0.707	2.392	-1.173
H9	-0.707	-2.392	-1.173
H10	-0.663	1.276	-1.275
H11	-0.590	2.463	0.025
H12	0.663	-1.276	-1.275
H13	0.590	-2.463	0.025

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0805	1.0805	1.4154	1.4154	2.4041	2.4041	3.2944	3.2944	2.6731	2.7065	2.6731	2.7065
H2	1.0805		1.7779	2.0704	1.9975	2.6390	3.2904	3.6211	4.0270	2.9624	2.4887	3.6588	3.6243
H3	1.0805	1.7779		1.9975	2.0704	3.2904	2.6390	4.0270	3.6211	3.6588	3.6243	2.9624	2.4887
O4	1.4154	2.0704	1.9975		2.3526	1.4420	2.9144	2.0323	3.8479	2.0881	2.0894	2.6155	3.3598
O5	1.4154	1.9975	2.0704	2.3526		2.9144	1.4420	3.8479	2.0323	2.6155	3.3598	2.0881	2.0894
C6	2.4041	2.6390	3.2904	1.4420	2.9144		3.6139	1.0786	4.2957	1.0807	1.0854	3.2229	4.3569
C7	2.4041	3.2904	2.6390	2.9144	1.4420	3.6139		4.2957	1.0786	3.2229	4.3569	1.0807	1.0854
H8	3.2944	3.6211	4.0270	2.0323	3.8479	1.0786	4.2957		4.9890	1.7706	1.7673	3.6693	5.0024
H9	3.2944	4.0270	3.6211	3.8479	2.0323	4.2957	1.0786	4.9890		3.6693	5.0024	1.7706	1.7673
H10	2.6731	2.9624	3.6588	2.0881	2.6155	1.0807	3.2229	1.7706	3.6693		1.7622	2.8751	4.1518
H11	2.7065	2.4887	3.6243	2.0894	3.3598	1.0854	4.3569	1.7673	5.0024	1.7622		4.1518	5.0658
H12	2.6731	3.6588	2.9624	2.6155	2.0881	3.2229	1.0807	3.6693	1.7706	2.8751	4.1518		1.7622
H13	2.7065	3.6243	2.4887	3.3598	2.0894	4.3569	1.0854	5.0024	1.7673	4.1518	5.0658	1.7622

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	114.566	C1	O5	C7	114.566
H2	C1	H3	110.710	H2	C1	O4	111.388
H2	C1	O5	105.527	H3	C1	O4	105.527
H3	C1	O5	111.388	O4	C1	O5	112.415
O4	C6	H8	106.586	O4	C6	H10	110.923
O4	C6	H11	110.742	O5	C7	H9	106.586
O5	C7	H12	110.923	O5	C7	H13	110.742
H8	C6	H10	110.165	H8	C6	H11	109.513
H9	C7	H12	110.165	H9	C7	H13	109.513
H10	C6	H11	108.889	H12	C7	H13	108.889

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.267
2	H	0.202
3	H	0.202
4	O	-0.670
5	O	-0.670
6	C	-0.272
7	C	-0.272
8	H	0.215
9	H	0.215
10	H	0.207
11	H	0.184
12	H	0.207
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	-0.391	0.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.561	-3.570	0.000
y	-3.570	-27.252	0.000
z	0.000	0.000	-28.419

Traceless
	x	y	z
x	-7.725	-3.570	0.000
y	-3.570	4.738	0.000
z	0.000	0.000	2.987

Polar
3z²-r²	5.975
x²-y²	-8.309
xy	-3.570
xz	0.000
yz	0.000

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

	x	y	z
x	4.421	-0.062	0.000
y	-0.062	5.872	0.000
z	0.000	0.000	5.068

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-266.459021
Energy at 298.15K	-266.468539
Nuclear repulsion energy	190.817818

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3308	2996	29.19
2	A₁	3176	2876	46.52
3	A₁	3114	2820	39.91
4	A₁	1739	1575	3.51
5	A₁	1691	1531	1.75
6	A₁	1629	1475	1.49
7	A₁	1344	1217	7.42
8	A₁	1218	1103	0.18
9	A₁	1052	953	61.60
10	A₁	480	435	0.37
11	A₁	216	195	4.14
12	A₂	3216	2912	0.00
13	A₂	1676	1518	0.00
14	A₂	1397	1265	0.00
15	A₂	1269	1150	0.00
16	A₂	223	202	0.00
17	A₂	87	78	0.00
18	B₁	3217	2913	147.51
19	B₁	3133	2837	120.58
20	B₁	1677	1518	15.98
21	B₁	1285	1163	21.32
22	B₁	1233	1116	12.84
23	B₁	246	223	11.76
24	B₁	78	70	1.70
25	B₂	3308	2995	24.11
26	B₂	3174	2875	42.23
27	B₂	1696	1536	2.17
28	B₂	1660	1503	36.67
29	B₂	1590	1440	107.65
30	B₂	1310	1186	203.44
31	B₂	1235	1118	231.29
32	B₂	1034	936	8.45
33	B₂	422	382	4.14

Unscaled Zero Point Vibrational Energy (zpe) 26564.8 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 24057.1 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/3-21G

A	B	C
0.83630	0.07411	0.07077

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

Geometric Data calculated at HF/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.334
H2	-0.881	0.000	0.975
H3	0.881	0.000	0.975
O4	0.000	1.129	-0.511
O5	0.000	-1.129	-0.511
C6	0.000	2.387	0.181
C7	0.000	-2.387	0.181
H8	0.000	3.152	-0.579
H9	0.000	-3.152	-0.579
H10	-0.882	2.500	0.803
H11	0.882	2.500	0.803
H12	0.882	-2.500	0.803
H13	-0.882	-2.500	0.803

Atom - Atom Distances (Å)

	C1	H2	H3	O4	O5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.0899	1.0899	1.4101	1.4101	2.3921	2.3921	3.2814	3.2814	2.6919	2.6919	2.6919	2.6919
H2	1.0899		1.7623	2.0639	2.0639	2.6658	2.6658	3.6230	3.6230	2.5054	3.0639	3.0639	2.5054
H3	1.0899	1.7623		2.0639	2.0639	2.6658	2.6658	3.6230	3.6230	3.0639	2.5054	2.5054	3.0639
O4	1.4101	2.0639	2.0639		2.2584	1.4355	3.5837	2.0238	4.2816	2.0935	2.0935	3.9588	3.9588
O5	1.4101	2.0639	2.0639	2.2584		3.5837	1.4355	4.2816	2.0238	3.9588	3.9588	2.0935	2.0935
C6	2.3921	2.6658	2.6658	1.4355	3.5837		4.7744	1.0779	5.5909	1.0857	1.0857	5.0046	5.0046
C7	2.3921	2.6658	2.6658	3.5837	1.4355	4.7744		5.5909	1.0779	5.0046	5.0046	1.0857	1.0857
H8	3.2814	3.6230	3.6230	2.0238	4.2816	1.0779	5.5909		6.3037	1.7648	1.7648	5.8844	5.8844
H9	3.2814	3.6230	3.6230	4.2816	2.0238	5.5909	1.0779	6.3037		5.8844	5.8844	1.7648	1.7648
H10	2.6919	2.5054	3.0639	2.0935	3.9588	1.0857	5.0046	1.7648	5.8844		1.7650	5.3014	4.9990
H11	2.6919	3.0639	2.5054	2.0935	3.9588	1.0857	5.0046	1.7648	5.8844	1.7650		4.9990	5.3014
H12	2.6919	3.0639	2.5054	3.9588	2.0935	5.0046	1.0857	5.8844	1.7648	5.3014	4.9990		1.7650
H13	2.6919	2.5054	3.0639	3.9588	2.0935	5.0046	1.0857	5.8844	1.7648	4.9990	5.3014	1.7650

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	114.409	C1	O5	C7	114.409
H2	C1	H3	107.894	H2	C1	O4	110.642
H2	C1	O5	110.642	H3	C1	O4	110.642
H3	C1	O5	110.642	O4	C1	O5	106.406
O4	C6	H8	106.396	O4	C6	H10	111.518
O4	C6	H11	111.518	O5	C7	H9	106.396
O5	C7	H12	111.518	O5	C7	H13	111.518
H8	C6	H10	109.306	H8	C6	H11	109.306
H9	C7	H12	109.306	H9	C7	H13	109.306
H10	C6	H11	108.742	H12	C7	H13	108.742

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.337
2	H	0.158
3	H	0.158
4	O	-0.651
5	O	-0.651
6	C	-0.270
7	C	-0.270
8	H	0.230
9	H	0.230
10	H	0.183
11	H	0.183
12	H	0.183
13	H	0.183

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	3.509	3.509
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.005	0.000	0.000
y	0.000	-22.545	0.000
z	0.000	0.000	-33.701

Traceless
	x	y	z
x	-3.882	0.000	0.000
y	0.000	10.308	0.000
z	0.000	0.000	-6.426

Polar
3z²-r²	-12.852
x²-y²	-9.460
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	4.595	0.000	0.000
y	0.000	6.881	0.000
z	0.000	0.000	4.512

<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/3-21G

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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2V)

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