CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-247.203584
Energy at 298.15K	-247.209138
HF Energy	-247.203584
Nuclear repulsion energy	159.469203

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3039	17.67
2	A	3040	2994	5.08
3	A	3000	2954	34.37
4	A	2939	2894	50.76
5	A	2927	2882	33.62
6	A	2268	2233	0.04
7	A	1473	1451	8.83
8	A	1459	1437	6.83
9	A	1446	1424	2.12
10	A	1435	1413	3.67
11	A	1352	1332	13.10
12	A	1277	1258	5.03
13	A	1181	1163	12.60
14	A	1150	1133	3.29
15	A	1090	1073	133.10
16	A	1002	987	8.70
17	A	898	884	34.19
18	A	873	860	13.62
19	A	584	575	1.65
20	A	380	374	2.77
21	A	348	343	0.92
22	A	244	240	9.71
23	A	169	167	3.38
24	A	112	111	8.02

Unscaled Zero Point Vibrational Energy (zpe) 16867.9 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 16609.8 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 B97D3/aug-cc-pVTZ

A	B	C
0.39445	0.11292	0.09493

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.568	-0.777	0.137
O2	1.083	0.441	-0.436
C3	-0.072	0.936	0.208
C4	-1.249	0.060	0.039
N5	-2.152	-0.653	-0.099
H6	2.478	-1.031	-0.408
H7	0.836	-1.589	0.028
H8	1.803	-0.642	1.203
H9	0.095	1.080	1.289
H10	-0.290	1.912	-0.237

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4307	2.3728	2.9400	3.7288	1.0909	1.0980	1.1001	2.6349	3.2898
O2	1.4307		1.4121	2.4097	3.4311	2.0277	2.0963	2.0923	2.0875	2.0220
C3	2.3728	1.4121		1.4767	2.6355	3.2788	2.6896	2.6453	1.1027	1.0943
C4	2.9400	2.4097	1.4767		1.1590	3.9087	2.6583	3.3409	2.0993	2.1032
N5	3.7288	3.4311	2.6355	1.1590		4.6551	3.1333	4.1632	3.1585	3.1726
H6	1.0909	2.0277	3.2788	3.9087	4.6551		1.7880	1.7899	3.6070	4.0433
H7	1.0980	2.0963	2.6896	2.6583	3.1333	1.7880		1.7923	3.0430	3.6869
H8	1.1001	2.0923	2.6453	3.3409	4.1632	1.7899	1.7923		2.4267	3.6026
H9	2.6349	2.0875	1.1027	2.0993	3.1585	3.6070	3.0430	2.4267		1.7802
H10	3.2898	2.0220	1.0943	2.1032	3.1726	4.0433	3.6869	3.6026	1.7802

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.160	O2	C1	H6	106.269
O2	C1	H7	111.317	O2	C1	H8	110.864
O2	C3	C4	113.029	O2	C3	H9	111.621
O2	C3	H10	106.871	C3	C4	N5	178.333
C4	C3	H9	108.073	C4	C3	H10	108.872
H6	C1	H7	109.531	H6	C1	H8	109.559
H7	C1	H8	109.248	H9	C3	H10	108.245

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.393
2	O	-0.448
3	C	0.220
4	C	0.198
5	N	-0.511
6	H	0.166
7	H	0.219
8	H	0.193
9	H	0.165
10	H	0.192

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.596	1.321	1.352	3.212
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.642	-5.555	0.569
y	-5.555	-28.411	0.610
z	0.569	0.610	-30.040

Traceless
	x	y	z
x	-7.417	-5.555	0.569
y	-5.555	4.930	0.610
z	0.569	0.610	2.487

Polar
3z²-r²	4.973
x²-y²	-8.231
xy	-5.555
xz	0.569
yz	0.610

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

	x	y	z
x	8.561	0.385	0.155
y	0.385	7.067	0.154
z	0.155	0.154	5.976

<r²> (average value of r²) Å²

<r²>	123.470
(<r²>)^1/2	11.112

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-247.203584
Energy at 298.15K	-247.209138
HF Energy	-247.203584
Nuclear repulsion energy	159.470585

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3038	17.68
2	A	3040	2994	5.08
3	A	3000	2954	34.37
4	A	2939	2894	50.82
5	A	2927	2882	33.60
6	A	2268	2233	0.04
7	A	1474	1451	8.84
8	A	1459	1437	6.82
9	A	1446	1424	2.11
10	A	1435	1413	3.69
11	A	1352	1332	13.09
12	A	1277	1258	5.04
13	A	1181	1163	12.58
14	A	1150	1133	3.29
15	A	1090	1073	133.07
16	A	1002	987	8.71
17	A	898	884	34.21
18	A	873	860	13.61
19	A	584	575	1.65
20	A	380	374	2.77
21	A	348	343	0.92
22	A	244	240	9.70
23	A	170	167	3.38
24	A	113	111	8.03

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVTZ

A	B	C
0.39441	0.11293	0.09493

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.567	-0.777	0.137
O2	1.083	0.441	-0.436
C3	-0.072	0.936	0.208
C4	-1.249	0.060	0.039
N5	-2.152	-0.653	-0.099
H6	2.477	-1.031	-0.408
H7	0.836	-1.589	0.028
H8	1.802	-0.643	1.203
H9	-0.290	1.912	-0.238
H10	0.095	1.080	1.289

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4306	2.3727	2.9398	3.7284	1.0909	1.0981	1.1001	3.2897	2.6350
O2	1.4306		1.4122	2.4097	3.4311	2.0276	2.0964	2.0924	2.0220	2.0876
C3	2.3727	1.4122		1.4767	2.6355	3.2788	2.6895	2.6455	1.0943	1.1027
C4	2.9398	2.4097	1.4767		1.1590	3.9085	2.6581	3.3408	2.1032	2.0994
N5	3.7284	3.4311	2.6355	1.1590		4.6547	3.1328	4.1629	3.1726	3.1585
H6	1.0909	2.0276	3.2788	3.9085	4.6547		1.7879	1.7899	4.0432	3.6072
H7	1.0981	2.0964	2.6895	2.6581	3.1328	1.7879		1.7923	3.6868	3.0432
H8	1.1001	2.0924	2.6455	3.3408	4.1629	1.7899	1.7923		3.6028	2.4270
H9	3.2897	2.0220	1.0943	2.1032	3.1726	4.0432	3.6868	3.6028		1.7802
H10	2.6350	2.0876	1.1027	2.0994	3.1585	3.6072	3.0432	2.4270	1.7802

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.159	O2	C1	H6	106.268
O2	C1	H7	111.323	O2	C1	H8	110.871
O2	C3	C4	113.031	O2	C3	H9	106.866
O2	C3	H10	111.621	C3	C4	N5	178.326
C4	C3	H9	108.871	C4	C3	H10	108.075
H6	C1	H7	109.527	H6	C1	H8	109.555
H7	C1	H8	109.245	H9	C3	H10	108.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.393
2	O	-0.448
3	C	0.220
4	C	0.198
5	N	-0.511
6	H	0.166
7	H	0.219
8	H	0.193
9	H	0.192
10	H	0.165

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.595	1.321	1.352	3.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.643	-5.555	0.569
y	-5.555	-28.411	0.609
z	0.569	0.609	-30.039

Traceless
	x	y	z
x	-7.418	-5.555	0.569
y	-5.555	4.930	0.609
z	0.569	0.609	2.487

Polar
3z²-r²	4.974
x²-y²	-8.232
xy	-5.555
xz	0.569
yz	0.609

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

	x	y	z
x	8.561	0.385	0.155
y	0.385	7.067	0.154
z	0.155	0.154	5.976

<r²> (average value of r²) Å²

<r²>	123.464
(<r²>)^1/2	11.111

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)