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 B97D3/6-31+G**

	hartrees
Energy at 0K	-247.122406
Energy at 298.15K	-247.127934
HF Energy	-247.122406
Nuclear repulsion energy	158.808670

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3054	18.89
2	A	3060	3008	5.51
3	A	3018	2966	39.30
4	A	2949	2898	57.35
5	A	2938	2887	37.89
6	A	2271	2232	0.06
7	A	1480	1454	10.23
8	A	1464	1439	7.12
9	A	1452	1427	2.63
10	A	1439	1415	3.35
11	A	1354	1330	15.78
12	A	1277	1255	5.21
13	A	1182	1162	15.83
14	A	1153	1133	4.19
15	A	1100	1081	135.90
16	A	1001	983	8.04
17	A	901	885	37.84
18	A	871	856	16.13
19	A	580	570	1.87
20	A	380	374	3.03
21	A	343	337	0.77
22	A	246	241	10.63
23	A	169	166	3.67
24	A	113	111	8.82

Unscaled Zero Point Vibrational Energy (zpe) 16922.8 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 16631.8 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 B97D3/6-31+G**

A	B	C
0.39095	0.11205	0.09413

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.569	-0.784	0.138
O2	1.089	0.440	-0.435
C3	-0.067	0.942	0.208
C4	-1.252	0.065	0.038
N5	-2.164	-0.655	-0.098
H6	2.485	-1.034	-0.407
H7	0.836	-1.597	0.019
H8	1.800	-0.653	1.209
H9	0.099	1.088	1.292
H10	-0.281	1.919	-0.244

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4340	2.3792	2.9476	3.7433	1.0944	1.1017	1.1037	2.6450	3.2976
O2	1.4340		1.4149	2.4173	3.4489	2.0302	2.1021	2.0987	2.0937	2.0252
C3	2.3792	1.4149		1.4838	2.6538	3.2856	2.7012	2.6521	1.1065	1.0976
C4	2.9476	2.4173	1.4838		1.1704	3.9203	2.6682	3.3469	2.1076	2.1119
N5	3.7433	3.4489	2.6538	1.1704		4.6748	3.1465	4.1747	3.1769	3.1928
H6	1.0944	2.0302	3.2856	3.9203	4.6748		1.7941	1.7960	3.6167	4.0493
H7	1.1017	2.1021	2.7012	2.6682	3.1465	1.7941		1.7993	3.0609	3.6985
H8	1.1037	2.0987	2.6521	3.3469	4.1747	1.7960	1.7993		2.4353	3.6137
H9	2.6450	2.0937	1.1065	2.1076	3.1769	3.6167	3.0609	2.4353		1.7876
H10	3.2976	2.0252	1.0976	2.1119	3.1928	4.0493	3.6985	3.6137	1.7876

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.255	O2	C1	H6	106.595
O2	C1	H7	111.703	O2	C1	H8	111.315
O2	C3	C4	113.273	O2	C3	H9	112.214
O2	C3	H10	107.424	C3	C4	N5	178.138
C4	C3	H9	107.363	C4	C3	H10	108.265
H6	C1	H7	109.079	H6	C1	H8	109.148
H7	C1	H8	108.931	H9	C3	H10	108.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.280
2	O	-0.280
3	C	-0.100
4	C	0.284
5	N	-0.459
6	H	0.166
7	H	0.164
8	H	0.138
9	H	0.173
10	H	0.193

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

	x	y	z	Total
	2.567	1.238	1.480	3.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.882	-5.836	0.707
y	-5.836	-28.345	0.662
z	0.707	0.662	-30.254

Traceless
	x	y	z
x	-7.583	-5.836	0.707
y	-5.836	5.223	0.662
z	0.707	0.662	2.360

Polar
3z²-r²	4.720
x²-y²	-8.537
xy	-5.836
xz	0.707
yz	0.662

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

	x	y	z
x	8.059	0.625	0.180
y	0.625	6.480	0.220
z	0.180	0.220	5.330

<r²> (average value of r²) Å²

<r²>	124.379
(<r²>)^1/2	11.153

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-247.122406
Energy at 298.15K	-247.127934
HF Energy	-247.122406
Nuclear repulsion energy	158.813352

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3053	18.92
2	A	3061	3008	5.51
3	A	3018	2966	39.33
4	A	2949	2898	57.44
5	A	2938	2887	37.85
6	A	2271	2232	0.06
7	A	1480	1455	10.22
8	A	1464	1439	7.10
9	A	1452	1427	2.64
10	A	1439	1415	3.37
11	A	1353	1330	15.77
12	A	1277	1255	5.23
13	A	1182	1162	15.85
14	A	1153	1133	4.18
15	A	1100	1081	135.88
16	A	1001	984	8.04
17	A	901	885	37.84
18	A	871	856	16.16
19	A	580	570	1.87
20	A	381	374	3.04
21	A	343	337	0.77
22	A	246	241	10.62
23	A	169	166	3.67
24	A	113	111	8.82

Unscaled Zero Point Vibrational Energy (zpe) 16923.1 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 16632.1 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 B97D3/6-31+G**

A	B	C
0.39096	0.11206	0.09414

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.569	-0.783	0.138
O2	1.089	0.440	-0.436
C3	-0.067	0.942	0.208
C4	-1.252	0.065	0.038
N5	-2.164	-0.655	-0.098
H6	2.484	-1.034	-0.408
H7	0.835	-1.597	0.020
H8	1.801	-0.652	1.209
H9	-0.281	1.919	-0.244
H10	0.099	1.087	1.292

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4338	2.3790	2.9474	3.7430	1.0944	1.1017	1.1037	3.2974	2.6445
O2	1.4338		1.4149	2.4172	3.4487	2.0302	2.1021	2.0987	2.0252	2.0937
C3	2.3790	1.4149		1.4838	2.6538	3.2855	2.7009	2.6521	1.0976	1.1065
C4	2.9474	2.4172	1.4838		1.1704	3.9199	2.6678	3.3472	2.1120	2.1076
N5	3.7430	3.4487	2.6538	1.1704		4.6743	3.1461	4.1751	3.1929	3.1769
H6	1.0944	2.0302	3.2855	3.9199	4.6743		1.7940	1.7959	4.0494	3.6166
H7	1.1017	2.1021	2.7009	2.6678	3.1461	1.7940		1.7993	3.6983	3.0601
H8	1.1037	2.0987	2.6521	3.3472	4.1751	1.7959	1.7993		3.6136	2.4351
H9	3.2974	2.0252	1.0976	2.1120	3.1929	4.0494	3.6983	3.6136		1.7876
H10	2.6445	2.0937	1.1065	2.1076	3.1769	3.6166	3.0601	2.4351	1.7876

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.976	O2	C1	H6	106.487
O2	C1	H7	111.453	O2	C1	H8	110.974
O2	C3	C4	113.301	O2	C3	H9	106.963
O2	C3	H10	111.749	C3	C4	N5	177.541
C4	C3	H9	108.531	C4	C3	H10	107.980
H6	C1	H7	109.322	H6	C1	H8	109.387
H7	C1	H8	109.162	H9	C3	H10	108.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.280
2	O	-0.280
3	C	-0.100
4	C	0.284
5	N	-0.459
6	H	0.166
7	H	0.164
8	H	0.138
9	H	0.193
10	H	0.173

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

	x	y	z	Total
	2.567	1.239	1.480	3.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.883	-5.835	0.707
y	-5.835	-28.344	0.662
z	0.707	0.662	-30.254

Traceless
	x	y	z
x	-7.584	-5.835	0.707
y	-5.835	5.225	0.662
z	0.707	0.662	2.359

Polar
3z²-r²	4.719
x²-y²	-8.539
xy	-5.835
xz	0.707
yz	0.662

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

	x	y	z
x	8.059	0.625	0.180
y	0.625	6.480	0.220
z	0.180	0.220	5.330

<r²> (average value of r²) Å²

<r²>	124.370
(<r²>)^1/2	11.152

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)