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 B3LYP/3-21G*

	hartrees
Energy at 0K	-245.898260
Energy at 298.15K	-245.903931
HF Energy	-245.898260
Nuclear repulsion energy	155.132737

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3030	15.24
2	A'	3003	2889	43.16
3	A'	2991	2878	18.85
4	A'	2367	2277	0.55
5	A'	1579	1519	6.10
6	A'	1562	1503	8.05
7	A'	1508	1451	0.90
8	A'	1424	1370	26.89
9	A'	1191	1145	7.99
10	A'	1087	1045	114.93
11	A'	958	921	3.67
12	A'	917	883	23.59
13	A'	584	562	1.11
14	A'	379	365	1.77
15	A'	185	178	0.73
16	A"	3047	2931	55.35
17	A"	3013	2899	31.35
18	A"	1550	1491	10.30
19	A"	1279	1231	0.56
20	A"	1164	1120	1.38
21	A"	1057	1017	1.40
22	A"	461	443	0.09
23	A"	241	232	5.33
24	A"	93	89	0.76

Unscaled Zero Point Vibrational Energy (zpe) 17394.6 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 16733.6 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 B3LYP/3-21G*

A	B	C
0.91886	0.08129	0.07687

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.150	-0.440	0.000
O2	-0.704	-0.647	0.000
C3	0.000	0.627	0.000
C4	1.431	0.341	0.000
N5	2.570	0.110	0.000
H6	-2.586	-1.440	0.000
H7	-2.485	0.106	0.894
H8	-2.485	0.106	-0.894
H9	-0.248	1.229	-0.889
H10	-0.248	1.229	0.889

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4607	2.4000	3.6649	4.7519	1.0907	1.0997	1.0997	2.6817	2.6817
O2	1.4607		1.4556	2.3523	3.3604	2.0422	2.1303	2.1303	2.1255	2.1255
C3	2.4000	1.4556		1.4595	2.6218	3.3103	2.6918	2.6918	1.1018	1.1018
C4	3.6649	2.3523	1.4595		1.1623	4.3938	4.0236	4.0236	2.0974	2.0974
N5	4.7519	3.3604	2.6218	1.1623		5.3839	5.1336	5.1336	3.1601	3.1601
H6	1.0907	2.0422	3.3103	4.3938	5.3839		1.7882	1.7882	3.6575	3.6575
H7	1.0997	2.1303	2.6918	4.0236	5.1336	1.7882		1.7878	3.0730	2.5030
H8	1.0997	2.1303	2.6918	4.0236	5.1336	1.7882	1.7878		2.5030	3.0730
H9	2.6817	2.1255	1.1018	2.0974	3.1601	3.6575	3.0730	2.5030		1.7777
H10	2.6817	2.1255	1.1018	2.0974	3.1601	3.6575	2.5030	3.0730	1.7777

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.761	O2	C1	H6	105.419
O2	C1	H7	111.848	O2	C1	H8	111.848
O2	C3	C4	107.593	O2	C3	H9	111.678
O2	C3	H10	111.678	C3	C4	N5	179.864
C4	C3	H9	109.151	C4	C3	H10	109.151
H6	C1	H7	109.450	H6	C1	H8	109.450
H7	C1	H8	108.754	H9	C3	H10	107.551

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.324
2	O	-0.461
3	C	-0.139
4	C	0.343
5	N	-0.468
6	H	0.223
7	H	0.184
8	H	0.184
9	H	0.229
10	H	0.229

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

	x	y	z	Total
	-4.208	1.873	0.000	4.606
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.762	0.726	0.000
y	0.726	-28.908	0.000
z	0.000	0.000	-29.132

Traceless
	x	y	z
x	-5.742	0.726	0.000
y	0.726	3.039	0.000
z	0.000	0.000	2.703

Polar
3z²-r²	5.405
x²-y²	-5.854
xy	0.726
xz	0.000
yz	0.000

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

	x	y	z
x	7.538	0.136	0.000
y	0.136	4.240	0.000
z	0.000	0.000	3.860

<r²> (average value of r²) Å²

<r²>	144.648
(<r²>)^1/2	12.027

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-245.902071
Energy at 298.15K	-245.907821
HF Energy	-245.902071
Nuclear repulsion energy	157.972721

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3033	16.14
2	A	3114	2995	3.68
3	A	3069	2953	38.81
4	A	3014	2900	38.46
5	A	3008	2894	22.75
6	A	2345	2256	0.74
7	A	1576	1516	10.72
8	A	1550	1491	11.23
9	A	1532	1474	6.72
10	A	1505	1448	0.67
11	A	1397	1344	6.36
12	A	1323	1272	3.13
13	A	1198	1152	2.70
14	A	1164	1120	1.27
15	A	1092	1051	88.09
16	A	1034	995	13.55
17	A	907	872	26.49
18	A	877	844	14.87
19	A	620	597	1.74
20	A	443	426	0.55
21	A	386	371	4.02
22	A	262	252	10.60
23	A	190	183	3.82
24	A	124	119	9.86

Unscaled Zero Point Vibrational Energy (zpe) 17441.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 16778.3 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 B3LYP/3-21G*

A	B	C
0.37960	0.11214	0.09384

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.577	-0.790	0.143
O2	1.095	0.462	-0.447
C3	-0.098	0.950	0.220
C4	-1.254	0.059	0.044
N5	-2.145	-0.673	-0.110
H6	2.475	-1.050	-0.419
H7	0.837	-1.594	0.047
H8	1.831	-0.663	1.205
H9	-0.313	1.922	-0.232
H10	0.068	1.093	1.300

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4658	2.4164	2.9578	3.7323	1.0907	1.0972	1.0993	3.3272	2.6762
O2	1.4658		1.4516	2.4337	3.4497	2.0468	2.1305	2.1296	2.0402	2.1225
C3	2.4164	1.4516		1.4698	2.6330	3.3206	2.7157	2.6998	1.0937	1.1012
C4	2.9578	2.4337	1.4698		1.1635	3.9181	2.6659	3.3746	2.1049	2.0961
N5	3.7323	3.4497	2.6330	1.1635		4.6452	3.1244	4.1875	3.1790	3.1628
H6	1.0907	2.0468	3.3206	3.9181	4.6452		1.7881	1.7897	4.0793	3.6524
H7	1.0972	2.1305	2.7157	2.6659	3.1244	1.7881		1.7882	3.7101	3.0630
H8	1.0993	2.1296	2.6998	3.3746	4.1875	1.7897	1.7882		3.6525	2.4899
H9	3.3272	2.0402	1.0937	2.1049	3.1790	4.0793	3.7101	3.6525		1.7822
H10	2.6762	2.1225	1.1012	2.0961	3.1628	3.6524	3.0630	2.4899	1.7822

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.841	O2	C1	H6	105.442
O2	C1	H7	111.648	O2	C1	H8	111.447
O2	C3	C4	112.826	O2	C3	H9	105.696
O2	C3	H10	111.753	C3	C4	N5	178.024
C4	C3	H9	109.513	C4	C3	H10	108.372
H6	C1	H7	109.625	H6	C1	H8	109.615
H7	C1	H8	109.000	H9	C3	H10	108.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.339
2	O	-0.453
3	C	-0.171
4	C	0.328
5	N	-0.468
6	H	0.221
7	H	0.205
8	H	0.183
9	H	0.264
10	H	0.229

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

	x	y	z	Total
	2.119	1.003	1.555	2.813
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.495	-5.945	0.682
y	-5.945	-27.816	0.585
z	0.682	0.585	-29.592

Traceless
	x	y	z
x	-6.791	-5.945	0.682
y	-5.945	4.727	0.585
z	0.682	0.585	2.064

Polar
3z²-r²	4.127
x²-y²	-7.678
xy	-5.945
xz	0.682
yz	0.585

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

	x	y	z
x	6.253	0.336	0.160
y	0.336	5.057	0.191
z	0.160	0.191	3.894

<r²> (average value of r²) Å²

<r²>	124.353
(<r²>)^1/2	11.151

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B3LYP/3-21G*

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: B3LYP/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)