CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-247.286156
Energy at 298.15K	-247.291688
HF Energy	-247.286156
Nuclear repulsion energy	156.925647

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3028	18.87
2	A'	2980	2875	54.25
3	A'	2965	2861	24.25
4	A'	2347	2265	0.23
5	A'	1524	1470	4.16
6	A'	1503	1450	5.30
7	A'	1481	1429	1.82
8	A'	1405	1356	40.59
9	A'	1220	1178	29.99
10	A'	1145	1105	152.25
11	A'	987	953	28.68
12	A'	943	910	6.10
13	A'	544	525	1.73
14	A'	368	355	1.91
15	A'	178	172	2.38
16	A"	3032	2926	50.82
17	A"	2992	2887	35.42
18	A"	1498	1446	6.04
19	A"	1250	1207	3.49
20	A"	1180	1139	3.38
21	A"	1030	994	1.46
22	A"	379	366	1.66
23	A"	224	216	3.57
24	A"	86	83	0.02

Unscaled Zero Point Vibrational Energy (zpe) 17199.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 16597.3 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 TPSSh/6-31G(2df,p)

A	B	C
0.98486	0.08213	0.07806

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.131	-0.359	0.000
O2	-0.735	-0.613	0.000
C3	0.000	0.588	0.000
C4	1.433	0.273	0.000
N5	2.572	0.060	0.000
H6	-2.623	-1.333	0.000
H7	-2.437	0.204	0.894
H8	-2.437	0.204	-0.894
H9	-0.224	1.201	-0.888
H10	-0.224	1.201	0.888

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4185	2.3315	3.6197	4.7217	1.0909	1.1005	1.1005	2.6189	2.6189
O2	1.4185		1.4081	2.3426	3.3754	2.0202	2.0889	2.0889	2.0840	2.0840
C3	2.3315	1.4081		1.4676	2.6259	3.2508	2.6237	2.6237	1.1028	1.1028
C4	3.6197	2.3426	1.4676		1.1587	4.3625	3.9727	3.9727	2.0976	2.0976
N5	4.7217	3.3754	2.6259	1.1587		5.3788	5.0903	5.0903	3.1486	3.1486
H6	1.0909	2.0202	3.2508	4.3625	5.3788		1.7880	1.7880	3.6005	3.6005
H7	1.1005	2.0889	2.6237	3.9727	5.0903	1.7880		1.7888	3.0110	2.4266
H8	1.1005	2.0889	2.6237	3.9727	5.0903	1.7880	1.7888		2.4266	3.0110
H9	2.6189	2.0840	1.1028	2.0976	3.1486	3.6005	3.0110	2.4266		1.7766
H10	2.6189	2.0840	1.1028	2.0976	3.1486	3.6005	2.4266	3.0110	1.7766

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.151	O2	C1	H6	106.504
O2	C1	H7	111.425	O2	C1	H8	111.425
O2	C3	C4	109.083	O2	C3	H9	111.623
O2	C3	H10	111.623	C3	C4	N5	178.188
C4	C3	H9	108.550	C4	C3	H10	108.550
H6	C1	H7	109.359	H6	C1	H8	109.359
H7	C1	H8	108.723	H9	C3	H10	107.315

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.272
2	O	-0.260
3	C	-0.211
4	C	0.311
5	N	-0.326
6	H	0.166
7	H	0.134
8	H	0.134
9	H	0.161
10	H	0.161

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

	x	y	z	Total
	-4.247	1.618	0.000	4.544
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.433	0.064	0.000
y	0.064	4.981	0.000
z	0.000	0.000	4.713

<r²> (average value of r²) Å²

<r²>	142.683
(<r²>)^1/2	11.945

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-247.288750
Energy at 298.15K	-247.294368
HF Energy	-247.288750
Nuclear repulsion energy	159.758994

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3033	19.40
2	A	3098	2990	6.06
3	A	3054	2947	37.03
4	A	2990	2885	44.81
5	A	2985	2881	28.04
6	A	2329	2247	0.04
7	A	1518	1465	7.80
8	A	1499	1447	5.97
9	A	1486	1434	1.83
10	A	1474	1422	1.68
11	A	1382	1334	15.99
12	A	1307	1261	6.22
13	A	1212	1169	24.51
14	A	1179	1138	4.87
15	A	1139	1099	123.43
16	A	1028	992	6.59
17	A	937	904	28.48
18	A	891	860	17.38
19	A	595	574	1.41
20	A	380	367	1.04
21	A	364	351	2.36
22	A	249	240	9.17
23	A	174	168	3.26
24	A	115	111	8.20

Unscaled Zero Point Vibrational Energy (zpe) 17263.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 16659.3 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 TPSSh/6-31G(2df,p)

A	B	C
0.39855	0.11286	0.09520

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.563	-0.772	0.138
O2	1.079	0.433	-0.441
C3	-0.061	0.931	0.210
C4	-1.245	0.059	0.039
N5	-2.158	-0.642	-0.098
H6	2.461	-1.039	-0.422
H7	0.825	-1.582	0.056
H8	1.821	-0.626	1.198
H9	-0.277	1.908	-0.230
H10	0.108	1.067	1.290

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4218	2.3545	2.9296	3.7312	1.0909	1.0982	1.1000	3.2718	2.6130
O2	1.4218		1.4041	2.4015	3.4279	2.0189	2.0901	2.0875	2.0145	2.0838
C3	2.3545	1.4041		1.4800	2.6395	3.2617	2.6688	2.6349	1.0935	1.1016
C4	2.9296	2.4015	1.4800		1.1597	3.8917	2.6411	3.3479	2.1052	2.1002
N5	3.7312	3.4279	2.6395	1.1597		4.6473	3.1320	4.1850	3.1724	3.1597
H6	1.0909	2.0189	3.2617	3.8917	4.6473		1.7879	1.7891	4.0267	3.5919
H7	1.0982	2.0901	2.6688	2.6411	3.1320	1.7879		1.7906	3.6710	3.0090
H8	1.1000	2.0875	2.6349	3.3479	4.1850	1.7891	1.7906		3.5865	2.4108
H9	3.2718	2.0145	1.0935	2.1052	3.1724	4.0267	3.6710	3.5865		1.7796
H10	2.6130	2.0838	1.1016	2.1002	3.1597	3.5919	3.0090	2.4108	1.7796

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.855	O2	C1	H6	106.173
O2	C1	H7	111.424	O2	C1	H8	111.098
O2	C3	C4	112.729	O2	C3	H9	106.869
O2	C3	H10	111.963	C3	C4	N5	178.913
C4	C3	H9	108.847	C4	C3	H10	107.985
H6	C1	H7	109.515	H6	C1	H8	109.485
H7	C1	H8	109.093	H9	C3	H10	108.329

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.286
2	O	-0.252
3	C	-0.210
4	C	0.284
5	N	-0.334
6	H	0.164
7	H	0.156
8	H	0.133
9	H	0.186
10	H	0.160

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

	x	y	z	Total
	2.540	1.262	1.305	3.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.201	0.377	0.181
y	0.377	5.812	0.196
z	0.181	0.196	4.709

<r²> (average value of r²) Å²

<r²>	122.633
(<r²>)^1/2	11.074

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)