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/6-311G*

	hartrees
Energy at 0K	-247.016738
Energy at 298.15K	-247.022234
HF Energy	-247.016738
Nuclear repulsion energy	156.430094

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3044	18.92
2	A'	2907	2876	64.73
3	A'	2885	2855	32.09
4	A'	2287	2263	0.30
5	A'	1482	1466	7.05
6	A'	1457	1441	11.04
7	A'	1438	1423	0.29
8	A'	1371	1357	29.27
9	A'	1186	1173	23.28
10	A'	1118	1106	148.07
11	A'	967	957	32.36
12	A'	934	924	6.43
13	A'	536	530	1.34
14	A'	369	366	1.45
15	A'	174	173	1.96
16	A"	2954	2924	62.24
17	A"	2905	2874	42.41
18	A"	1450	1435	10.89
19	A"	1225	1212	3.78
20	A"	1148	1136	2.61
21	A"	999	988	1.52
22	A"	370	366	0.89
23	A"	235	232	4.12
24	A"	88	87	0.05

Unscaled Zero Point Vibrational Energy (zpe) 16780.0 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 16605.5 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/6-311G*

A	B	C
0.98071	0.08165	0.07763

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.133	-0.370	0.000
O2	-0.735	-0.624	0.000
C3	0.000	0.583	0.000
C4	1.434	0.286	0.000
N5	2.580	0.079	0.000
H6	-2.628	-1.349	0.000
H7	-2.446	0.195	0.900
H8	-2.446	0.195	-0.900
H9	-0.231	1.203	-0.893
H10	-0.231	1.203	0.893

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4213	2.3363	3.6266	4.7342	1.0970	1.1079	1.1079	2.6249	2.6249
O2	1.4213		1.4134	2.3518	3.3885	2.0273	2.0999	2.0999	2.0956	2.0956
C3	2.3363	1.4134		1.4642	2.6284	3.2618	2.6349	2.6349	1.1115	1.1115
C4	3.6266	2.3518	1.4642		1.1644	4.3786	3.9837	3.9837	2.1002	2.1002
N5	4.7342	3.3885	2.6284	1.1644		5.4003	5.1069	5.1069	3.1561	3.1561
H6	1.0970	2.0273	3.2618	4.3786	5.4003		1.7966	1.7966	3.6135	3.6135
H7	1.1079	2.0999	2.6349	3.9837	5.1069	1.7966		1.8001	3.0226	2.4334
H8	1.1079	2.0999	2.6349	3.9837	5.1069	1.7966	1.8001		2.4334	3.0226
H9	2.6249	2.0956	1.1115	2.1002	3.1561	3.6135	3.0226	2.4334		1.7857
H10	2.6249	2.0956	1.1115	2.1002	3.1561	3.6135	2.4334	3.0226	1.7857

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.011	O2	C1	H6	106.515
O2	C1	H7	111.660	O2	C1	H8	111.660
O2	C3	C4	109.616	O2	C3	H9	111.635
O2	C3	H10	111.635	C3	C4	N5	178.494
C4	C3	H9	108.474	C4	C3	H10	108.474
H6	C1	H7	109.137	H6	C1	H8	109.137
H7	C1	H8	108.665	H9	C3	H10	106.886

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.469
2	O	-0.279
3	C	-0.251
4	C	0.109
5	N	-0.222
6	H	0.237
7	H	0.205
8	H	0.205
9	H	0.233
10	H	0.233

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

	x	y	z	Total
	-4.226	1.636	0.000	4.531
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.054	0.674	0.000
y	0.674	-29.401	0.000
z	0.000	0.000	-29.457

Traceless
	x	y	z
x	-6.625	0.674	0.000
y	0.674	3.354	0.000
z	0.000	0.000	3.270

Polar
3z²-r²	6.541
x²-y²	-6.653
xy	0.674
xz	0.000
yz	0.000

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

	x	y	z
x	8.693	0.046	0.000
y	0.046	5.076	0.000
z	0.000	0.000	4.749

<r²> (average value of r²) Å²

<r²>	143.799
(<r²>)^1/2	11.992

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-247.019419
Energy at 298.15K	-247.024983
HF Energy	-247.019419
Nuclear repulsion energy	159.186965

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3046	19.77
2	A	3030	2999	5.76
3	A	2980	2949	43.28
4	A	2920	2889	52.85
5	A	2906	2876	36.97
6	A	2266	2242	0.04
7	A	1474	1459	11.24
8	A	1453	1438	8.81
9	A	1441	1426	3.13
10	A	1427	1412	6.43
11	A	1348	1334	10.95
12	A	1278	1264	6.59
13	A	1180	1168	16.11
14	A	1148	1136	3.79
15	A	1108	1097	119.02
16	A	998	988	6.73
17	A	917	907	32.59
18	A	881	872	15.42
19	A	587	581	2.02
20	A	382	378	2.41
21	A	353	349	0.97
22	A	249	246	9.07
23	A	174	172	3.40
24	A	114	113	7.85

Unscaled Zero Point Vibrational Energy (zpe) 16845.8 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 16670.6 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 PBEPBEultrafine/6-311G*

A	B	C
0.39735	0.11187	0.09457

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.575	-0.769	0.139
O2	1.080	0.435	-0.446
C3	-0.067	0.928	0.211
C4	-1.252	0.062	0.043
N5	-2.165	-0.648	-0.101
H6	2.480	-1.033	-0.420
H7	0.843	-1.594	0.058
H8	1.833	-0.620	1.205
H9	-0.282	1.915	-0.227
H10	0.108	1.069	1.298

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4270	2.3627	2.9484	3.7491	1.0969	1.1051	1.1072	3.2841	2.6215
O2	1.4270		1.4115	2.4123	3.4385	2.0287	2.1035	2.0992	2.0235	2.0950
C3	2.3627	1.4115		1.4770	2.6422	3.2767	2.6855	2.6455	1.1007	1.1102
C4	2.9484	2.4123	1.4770		1.1655	3.9178	2.6711	3.3672	2.1087	2.1068
N5	3.7491	3.4385	2.6422	1.1655		4.6721	3.1570	4.2058	3.1832	3.1734
H6	1.0969	2.0287	3.2767	3.9178	4.6721		1.7953	1.7979	4.0446	3.6055
H7	1.1051	2.1035	2.6855	2.6711	3.1570	1.7953		1.8011	3.6956	3.0277
H8	1.1072	2.0992	2.6455	3.3672	4.2058	1.7979	1.8011		3.5988	2.4161
H9	3.2841	2.0235	1.1007	2.1087	3.1832	4.0446	3.6956	3.5988		1.7870
H10	2.6215	2.0950	1.1102	2.1068	3.1734	3.6055	3.0277	2.4161	1.7870

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.693	O2	C1	H6	106.256
O2	C1	H7	111.717	O2	C1	H8	111.237
O2	C3	C4	113.245	O2	C3	H9	106.656
O2	C3	H10	111.804	C3	C4	N5	178.154
C4	C3	H9	108.907	C4	C3	H10	108.208
H6	C1	H7	109.242	H6	C1	H8	109.320
H7	C1	H8	109.003	H9	C3	H10	107.853

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.479
2	O	-0.270
3	C	-0.296
4	C	0.112
5	N	-0.229
6	H	0.232
7	H	0.228
8	H	0.202
9	H	0.261
10	H	0.239

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

	x	y	z	Total
	2.497	1.228	1.347	3.091
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.107	-5.420	0.526
y	-5.420	-28.200	0.541
z	0.526	0.541	-29.940

Traceless
	x	y	z
x	-7.037	-5.420	0.526
y	-5.420	4.823	0.541
z	0.526	0.541	2.214

Polar
3z²-r²	4.428
x²-y²	-7.906
xy	-5.420
xz	0.526
yz	0.541

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

	x	y	z
x	7.365	0.441	0.189
y	0.441	5.935	0.249
z	0.189	0.249	4.767

<r²> (average value of r²) Å²

<r²>	123.817
(<r²>)^1/2	11.127

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)