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/6-311G*

	hartrees
Energy at 0K	-247.321622
Energy at 298.15K	-247.327203
HF Energy	-247.321622
Nuclear repulsion energy	157.117348

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3035	21.76
2	A'	2986	2886	63.85
3	A'	2974	2874	27.11
4	A'	2373	2293	0.31
5	A'	1531	1480	6.10
6	A'	1511	1460	9.27
7	A'	1492	1442	0.08
8	A'	1429	1381	36.58
9	A'	1231	1190	31.69
10	A'	1150	1111	156.67
11	A'	989	956	36.80
12	A'	954	921	5.92
13	A'	550	532	1.84
14	A'	380	367	1.95
15	A'	182	176	2.24
16	A"	3032	2930	62.31
17	A"	2997	2896	40.27
18	A"	1505	1454	9.99
19	A"	1277	1234	3.82
20	A"	1188	1148	3.48
21	A"	1040	1005	2.07
22	A"	381	368	1.51
23	A"	233	225	4.68
24	A"	89	86	0.08

Unscaled Zero Point Vibrational Energy (zpe) 17307.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 16724.0 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/6-311G*

A	B	C
0.99019	0.08214	0.07809

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.129	-0.388	0.000
O2	-0.730	-0.613	0.000
C3	0.000	0.590	0.000
C4	1.434	0.289	0.000
N5	2.567	0.084	0.000
H6	-2.602	-1.368	0.000
H7	-2.448	0.166	0.893
H8	-2.448	0.166	-0.893
H9	-0.228	1.202	-0.886
H10	-0.228	1.202	0.886

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4168	2.3427	3.6263	4.7192	1.0887	1.0985	1.0985	2.6314	2.6314
O2	1.4168		1.4069	2.3442	3.3695	2.0188	2.0869	2.0869	2.0808	2.0808
C3	2.3427	1.4069		1.4649	2.6160	3.2566	2.6398	2.6398	1.1010	1.1010
C4	3.6263	2.3442	1.4649		1.1514	4.3629	3.9847	3.9847	2.0930	2.0930
N5	4.7192	3.3695	2.6160	1.1514		5.3689	5.0939	5.0939	3.1380	3.1380
H6	1.0887	2.0188	3.2566	4.3629	5.3689		1.7823	1.7823	3.6091	3.6091
H7	1.0985	2.0869	2.6398	3.9847	5.0939	1.7823		1.7867	3.0275	2.4491
H8	1.0985	2.0869	2.6398	3.9847	5.0939	1.7823	1.7867		2.4491	3.0275
H9	2.6314	2.0808	1.1010	2.0930	3.1380	3.6091	3.0275	2.4491		1.7728
H10	2.6314	2.0808	1.1010	2.0930	3.1380	3.6091	2.4491	3.0275	1.7728

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.125	O2	C1	H6	106.632
O2	C1	H7	111.505	O2	C1	H8	111.505
O2	C3	C4	109.413	O2	C3	H9	111.557
O2	C3	H10	111.557	C3	C4	N5	178.424
C4	C3	H9	108.483	C4	C3	H10	108.483
H6	C1	H7	109.149	H6	C1	H8	109.149
H7	C1	H8	108.838	H9	C3	H10	107.241

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.429
2	O	-0.322
3	C	-0.199
4	C	0.088
5	N	-0.219
6	H	0.231
7	H	0.198
8	H	0.198
9	H	0.227
10	H	0.227

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

	x	y	z	Total
	-4.361	1.722	0.000	4.689
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.257	0.680	0.000
y	0.680	-29.361	0.000
z	0.000	0.000	-29.362

Traceless
	x	y	z
x	-6.895	0.680	0.000
y	0.680	3.448	0.000
z	0.000	0.000	3.447

Polar
3z²-r²	6.893
x²-y²	-6.895
xy	0.680
xz	0.000
yz	0.000

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

	x	y	z
x	8.225	0.049	0.000
y	0.049	4.900	0.000
z	0.000	0.000	4.589

<r²> (average value of r²) Å²

<r²>	143.062
(<r²>)^1/2	11.961

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-247.323859
Energy at 298.15K	-247.329510
HF Energy	-247.323859
Nuclear repulsion energy	159.726880

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3036	23.04
2	A	3104	2999	6.91
3	A	3055	2952	45.25
4	A	2998	2897	54.91
5	A	2993	2892	30.29
6	A	2355	2276	0.08
7	A	1524	1473	10.89
8	A	1507	1456	8.15
9	A	1496	1446	3.66
10	A	1484	1434	3.43
11	A	1402	1355	14.50
12	A	1324	1279	7.71
13	A	1225	1184	24.49
14	A	1188	1148	4.54
15	A	1146	1107	126.99
16	A	1038	1003	8.28
17	A	937	906	35.75
18	A	896	866	20.25
19	A	601	581	1.73
20	A	392	379	2.43
21	A	367	355	1.31
22	A	255	246	11.31
23	A	175	169	3.07
24	A	115	111	8.62

Unscaled Zero Point Vibrational Energy (zpe) 17359.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 16774.2 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/6-311G*

A	B	C
0.40640	0.11118	0.09441

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.596	-0.755	0.137
O2	1.070	0.433	-0.441
C3	-0.076	0.919	0.209
C4	-1.257	0.048	0.039
N5	-2.168	-0.644	-0.096
H6	2.498	-0.996	-0.424
H7	0.889	-1.589	0.060
H8	1.856	-0.600	1.192
H9	-0.295	1.896	-0.225
H10	0.095	1.058	1.287

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4220	2.3672	2.9662	3.7734	1.0886	1.0959	1.0979	3.2766	2.6199
O2	1.4220		1.4043	2.4072	3.4302	2.0201	2.0907	2.0861	2.0125	2.0799
C3	2.3672	1.4043		1.4776	2.6297	3.2698	2.6912	2.6469	1.0916	1.0998
C4	2.9662	2.4072	1.4776		1.1523	3.9250	2.6998	3.3831	2.0998	2.0996
N5	3.7734	3.4302	2.6297	1.1523		4.6906	3.2038	4.2258	3.1589	3.1520
H6	1.0886	2.0201	3.2698	3.9250	4.6906		1.7811	1.7834	4.0253	3.5943
H7	1.0959	2.0907	2.6912	2.6998	3.2038	1.7811		1.7874	3.6915	3.0238
H8	1.0979	2.0861	2.6469	3.3831	4.2258	1.7834	1.7874		3.5872	2.4207
H9	3.2766	2.0125	1.0916	2.0998	3.1589	4.0253	3.6915	3.5872		1.7724
H10	2.6199	2.0799	1.0998	2.0996	3.1520	3.5943	3.0238	2.4207	1.7724

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.772	O2	C1	H6	106.393
O2	C1	H7	111.610	O2	C1	H8	111.110
O2	C3	C4	113.271	O2	C3	H9	106.810
O2	C3	H10	111.742	C3	C4	N5	179.133
C4	C3	H9	108.699	C4	C3	H10	108.202
H6	C1	H7	109.237	H6	C1	H8	109.302
H7	C1	H8	109.124	H9	C3	H10	107.949

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.437
2	O	-0.314
3	C	-0.241
4	C	0.088
5	N	-0.226
6	H	0.226
7	H	0.220
8	H	0.195
9	H	0.257
10	H	0.234

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

	x	y	z	Total
	2.552	1.232	1.428	3.174
CHELPG
AIM
ESP	4.385	1.773	0.000	4.730

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.307	-5.625	0.606
y	-5.625	-28.251	0.586
z	0.606	0.586	-29.906

Traceless
	x	y	z
x	-7.229	-5.625	0.606
y	-5.625	4.855	0.586
z	0.606	0.586	2.374

Polar
3z²-r²	4.748
x²-y²	-8.056
xy	-5.625
xz	0.606
yz	0.586

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

	x	y	z
x	7.032	0.429	0.171
y	0.429	5.677	0.226
z	0.171	0.226	4.602

<r²> (average value of r²) Å²

<r²>	123.930
(<r²>)^1/2	11.132

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B3LYP/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)