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 PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-246.970443
Energy at 298.15K	-246.975908
HF Energy	-246.970443
Nuclear repulsion energy	155.949077

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3059	13.06
2	A'	2898	2881	57.00
3	A'	2874	2857	29.72
4	A'	2287	2273	0.40
5	A'	1437	1429	5.53
6	A'	1411	1403	7.74
7	A'	1398	1390	2.41
8	A'	1336	1328	37.63
9	A'	1165	1158	52.54
10	A'	1129	1122	122.64
11	A'	974	968	29.83
12	A'	932	926	6.26
13	A'	532	529	0.92
14	A'	366	364	1.26
15	A'	172	171	1.69
16	A"	2952	2935	52.21
17	A"	2898	2882	38.72
18	A"	1401	1393	8.07
19	A"	1189	1182	3.56
20	A"	1122	1116	2.68
21	A"	976	971	1.21
22	A"	365	363	0.59
23	A"	231	230	3.45
24	A"	85	85	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16603.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 16506.8 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.97311	0.08126	0.07725

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.137	-0.357	0.000
O2	-0.741	-0.620	0.000
C3	0.000	0.583	0.000
C4	1.436	0.275	0.000
N5	2.590	0.061	0.000
H6	-2.646	-1.338	0.000
H7	-2.453	0.217	0.905
H8	-2.453	0.217	-0.905
H9	-0.224	1.214	-0.898
H10	-0.224	1.214	0.898

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4202	2.3342	3.6286	4.7451	1.1058	1.1170	1.1170	2.6325	2.6325
O2	1.4202		1.4130	2.3544	3.4001	2.0359	2.1091	2.1091	2.1062	2.1062
C3	2.3342	1.4130		1.4691	2.6420	3.2700	2.6395	2.6395	1.1202	1.1202
C4	3.6286	2.3544	1.4691		1.1732	4.3898	3.9933	3.9933	2.1084	2.1084
N5	4.7451	3.4001	2.6420	1.1732		5.4199	5.1254	5.1254	3.1709	3.1709
H6	1.1058	2.0359	3.2700	4.3898	5.4199		1.8098	1.8098	3.6309	3.6309
H7	1.1170	2.1091	2.6395	3.9933	5.1254	1.8098		1.8093	3.0345	2.4409
H8	1.1170	2.1091	2.6395	3.9933	5.1254	1.8098	1.8093		2.4409	3.0345
H9	2.6325	2.1062	1.1202	2.1084	3.1709	3.6309	3.0345	2.4409		1.7965
H10	2.6325	2.1062	1.1202	2.1084	3.1709	3.6309	2.4409	3.0345	1.7965

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.950	O2	C1	H6	106.746
O2	C1	H7	111.910	O2	C1	H8	111.910
O2	C3	C4	109.541	O2	C3	H9	111.979
O2	C3	H10	111.979	C3	C4	N5	178.416
C4	C3	H9	108.283	C4	C3	H10	108.283
H6	C1	H7	109.016	H6	C1	H8	109.016
H7	C1	H8	108.174	H9	C3	H10	106.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.069
2	O	-0.265
3	C	0.156
4	C	-0.092
5	N	-0.104
6	H	0.055
7	H	0.029
8	H	0.029
9	H	0.062
10	H	0.062

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

	x	y	z	Total
	-4.031	1.517	0.000	4.307
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.392	0.652	0.000
y	0.652	-29.057	0.000
z	0.000	0.000	-29.279

Traceless
	x	y	z
x	-6.224	0.652	0.000
y	0.652	3.279	0.000
z	0.000	0.000	2.945

Polar
3z²-r²	5.891
x²-y²	-6.335
xy	0.652
xz	0.000
yz	0.000

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

	x	y	z
x	8.680	0.067	0.000
y	0.067	4.995	0.000
z	0.000	0.000	4.683

<r²> (average value of r²) Å²

<r²>	144.211
(<r²>)^1/2	12.009

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-246.973322
Energy at 298.15K	-246.978864
HF Energy	-246.973322
Nuclear repulsion energy	158.706154

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3063	13.03
2	A	3028	3010	4.00
3	A	2981	2964	34.89
4	A	2912	2895	46.82
5	A	2898	2881	33.19
6	A	2266	2253	0.08
7	A	1429	1421	10.31
8	A	1406	1397	1.47
9	A	1401	1393	7.18
10	A	1380	1372	5.54
11	A	1319	1311	14.43
12	A	1249	1242	8.58
13	A	1159	1152	35.25
14	A	1123	1117	17.04
15	A	1115	1108	91.67
16	A	979	974	7.58
17	A	924	919	26.96
18	A	883	878	13.30
19	A	582	579	2.01
20	A	376	373	2.59
21	A	350	348	0.74
22	A	245	244	7.15
23	A	172	171	3.21
24	A	115	115	6.92

Unscaled Zero Point Vibrational Energy (zpe) 16685.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 16588.7 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.39636	0.11111	0.09405

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.575	-0.770	0.139
O2	1.085	0.434	-0.447
C3	-0.061	0.928	0.211
C4	-1.252	0.064	0.042
N5	-2.177	-0.646	-0.101
H6	2.473	-1.057	-0.440
H7	0.827	-1.594	0.084
H8	1.861	-0.618	1.207
H9	-0.281	1.922	-0.228
H10	0.108	1.068	1.308

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4262	2.3597	2.9499	3.7619	1.1056	1.1141	1.1161	3.2906	2.6272
O2	1.4262		1.4112	2.4166	3.4533	2.0367	2.1119	2.1086	2.0315	2.1069
C3	2.3597	1.4112		1.4812	2.6552	3.2840	2.6766	2.6607	1.1088	1.1187
C4	2.9499	2.4166	1.4812		1.1743	3.9198	2.6596	3.3937	2.1143	2.1119
N5	3.7619	3.4533	2.6552	1.1743		4.6799	3.1552	4.2448	3.1947	3.1846
H6	1.1056	2.0367	3.2840	3.9198	4.6799		1.8086	1.8108	4.0619	3.6286
H7	1.1141	2.1119	2.6766	2.6596	3.1552	1.8086		1.8118	3.6993	3.0171
H8	1.1161	2.1086	2.6607	3.3937	4.2448	1.8108	1.8118		3.6196	2.4353
H9	3.2906	2.0315	1.1088	2.1143	3.1947	4.0619	3.6993	3.6196		1.8001
H10	2.6272	2.1069	1.1187	2.1119	3.1846	3.6286	3.0171	2.4353	1.8001

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.537	O2	C1	H6	106.428
O2	C1	H7	111.885	O2	C1	H8	111.490
O2	C3	C4	113.318	O2	C3	H9	106.835
O2	C3	H10	112.260	C3	C4	N5	178.375
C4	C3	H9	108.589	C4	C3	H10	107.827
H6	C1	H7	109.129	H6	C1	H8	109.183
H7	C1	H8	108.660	H9	C3	H10	107.827

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.051
2	O	-0.258
3	C	0.151
4	C	-0.101
5	N	-0.111
6	H	0.053
7	H	0.049
8	H	0.029
9	H	0.078
10	H	0.059

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

	x	y	z	Total
	2.444	1.189	1.224	2.981
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.503	-5.028	0.435
y	-5.028	-27.900	0.483
z	0.435	0.483	-29.629

Traceless
	x	y	z
x	-6.738	-5.028	0.435
y	-5.028	4.665	0.483
z	0.435	0.483	2.073

Polar
3z²-r²	4.145
x²-y²	-7.602
xy	-5.028
xz	0.435
yz	0.483

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

	x	y	z
x	7.299	0.350	0.204
y	0.350	5.895	0.227
z	0.204	0.227	4.685

<r²> (average value of r²) Å²

<r²>	124.173
(<r²>)^1/2	11.143

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)