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 B3PW91/6-311G*

	hartrees
Energy at 0K	-247.217580
Energy at 298.15K	-247.223167
HF Energy	-247.217580
Nuclear repulsion energy	157.532305

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3036	20.00
2	A'	2993	2881	61.80
3	A'	2982	2871	27.05
4	A'	2381	2293	0.50
5	A'	1528	1471	7.19
6	A'	1506	1449	10.49
7	A'	1488	1432	0.15
8	A'	1424	1371	34.88
9	A'	1235	1189	46.98
10	A'	1173	1130	139.23
11	A'	1011	973	36.98
12	A'	961	925	5.98
13	A'	554	534	1.67
14	A'	379	365	1.87
15	A'	182	175	2.25
16	A"	3045	2932	57.67
17	A"	3009	2897	37.73
18	A"	1501	1445	11.10
19	A"	1276	1228	3.90
20	A"	1189	1145	2.96
21	A"	1035	996	1.83
22	A"	382	367	1.44
23	A"	231	223	4.67
24	A"	88	85	0.06

Unscaled Zero Point Vibrational Energy (zpe) 17352.8 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 16705.6 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 B3PW91/6-311G*

A	B	C
0.99777	0.08260	0.07856

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.122	-0.371	0.000
O2	-0.732	-0.611	0.000
C3	0.000	0.583	0.000
C4	1.429	0.280	0.000
N5	2.563	0.073	0.000
H6	-2.608	-1.345	0.000
H7	-2.435	0.187	0.894
H8	-2.435	0.187	-0.894
H9	-0.224	1.197	-0.887
H10	-0.224	1.197	0.887

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4101	2.3262	3.6103	4.7056	1.0892	1.0990	1.0990	2.6167	2.6167
O2	1.4101		1.4002	2.3380	3.3653	2.0142	2.0822	2.0822	2.0769	2.0769
C3	2.3262	1.4002		1.4612	2.6129	3.2431	2.6242	2.6242	1.1017	1.1017
C4	3.6103	2.3380	1.4612		1.1520	4.3520	3.9679	3.9679	2.0882	2.0882
N5	4.7056	3.3653	2.6129	1.1520		5.3616	5.0787	5.0787	3.1326	3.1326
H6	1.0892	2.0142	3.2431	4.3520	5.3616		1.7823	1.7823	3.5965	3.5965
H7	1.0990	2.0822	2.6242	3.9679	5.0787	1.7823		1.7873	3.0136	2.4315
H8	1.0990	2.0822	2.6242	3.9679	5.0787	1.7823	1.7873		2.4315	3.0136
H9	2.6167	2.0769	1.1017	2.0882	3.1326	3.5965	3.0136	2.4315		1.7734
H10	2.6167	2.0769	1.1017	2.0882	3.1326	3.5965	2.4315	3.0136	1.7734

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.730	O2	C1	H6	106.688
O2	C1	H7	111.565	O2	C1	H8	111.565
O2	C3	C4	109.567	O2	C3	H9	111.665
O2	C3	H10	111.665	C3	C4	N5	178.351
C4	C3	H9	108.314	C4	C3	H10	108.314
H6	C1	H7	109.077	H6	C1	H8	109.077
H7	C1	H8	108.802	H9	C3	H10	107.189

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.465
2	O	-0.318
3	C	-0.222
4	C	0.129
5	N	-0.265
6	H	0.242
7	H	0.209
8	H	0.209
9	H	0.240
10	H	0.240

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

	x	y	z	Total
	-4.384	1.748	0.000	4.720
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.022	0.674	0.000
y	0.674	-29.146	0.000
z	0.000	0.000	-29.117

Traceless
	x	y	z
x	-6.890	0.674	0.000
y	0.674	3.423	0.000
z	0.000	0.000	3.467

Polar
3z²-r²	6.934
x²-y²	-6.876
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	8.193	0.016	0.000
y	0.016	4.861	0.000
z	0.000	0.000	4.559

<r²> (average value of r²) Å²

<r²>	142.198
(<r²>)^1/2	11.925

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-247.219990
Energy at 298.15K	-247.225657
HF Energy	-247.219990
Nuclear repulsion energy	160.214464

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3037	21.24
2	A	3114	2998	5.89
3	A	3066	2951	43.08
4	A	3004	2892	50.20
5	A	2999	2887	31.12
6	A	2362	2274	0.15
7	A	1520	1464	11.56
8	A	1503	1447	9.11
9	A	1492	1437	3.67
10	A	1478	1423	5.23
11	A	1399	1347	13.92
12	A	1325	1275	8.63
13	A	1228	1182	40.65
14	A	1189	1144	7.62
15	A	1168	1124	107.98
16	A	1036	997	7.60
17	A	958	922	34.51
18	A	907	873	18.58
19	A	606	583	1.81
20	A	391	377	2.39
21	A	368	354	1.40
22	A	256	246	11.22
23	A	176	170	3.17
24	A	116	112	8.66

Unscaled Zero Point Vibrational Energy (zpe) 17406.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 16757.1 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 B3PW91/6-311G*

A	B	C
0.40824	0.11216	0.09516

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.580	-0.757	0.136
O2	1.072	0.432	-0.438
C3	-0.069	0.916	0.208
C4	-1.249	0.051	0.037
N5	-2.164	-0.638	-0.096
H6	2.484	-1.007	-0.420
H7	0.866	-1.584	0.052
H8	1.835	-0.609	1.194
H9	-0.290	1.895	-0.224
H10	0.100	1.054	1.288

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4149	2.3505	2.9438	3.7534	1.0892	1.0968	1.0985	3.2649	2.6075
O2	1.4149		1.3974	2.3992	3.4252	2.0161	2.0855	2.0812	2.0098	2.0760
C3	2.3505	1.3974		1.4736	2.6265	3.2568	2.6742	2.6315	1.0925	1.1009
C4	2.9438	2.3992	1.4736		1.1530	3.9060	2.6727	3.3593	2.0954	2.0945
N5	3.7534	3.4252	2.6265	1.1530		4.6733	3.1773	4.2023	3.1538	3.1462
H6	1.0892	2.0161	3.2568	3.9060	4.6733		1.7814	1.7837	4.0188	3.5840
H7	1.0968	2.0855	2.6742	2.6727	3.1773	1.7814		1.7879	3.6767	3.0124
H8	1.0985	2.0812	2.6315	3.3593	4.2023	1.7837	1.7879		3.5773	2.4059
H9	3.2649	2.0098	1.0925	2.0954	3.1538	4.0188	3.6767	3.5773		1.7729
H10	2.6075	2.0760	1.1009	2.0945	3.1462	3.5840	3.0124	2.4059	1.7729

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.391	O2	C1	H6	106.516
O2	C1	H7	111.632	O2	C1	H8	111.169
O2	C3	C4	113.344	O2	C3	H9	107.010
O2	C3	H10	111.848	C3	C4	N5	179.321
C4	C3	H9	108.583	C4	C3	H10	108.020
H6	C1	H7	109.162	H6	C1	H8	109.238
H7	C1	H8	109.057	H9	C3	H10	107.858

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.473
2	O	-0.310
3	C	-0.271
4	C	0.131
5	N	-0.270
6	H	0.237
7	H	0.233
8	H	0.206
9	H	0.268
10	H	0.248

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

	x	y	z	Total
	2.574	1.232	1.427	3.190
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.125	-5.585	0.611
y	-5.585	-27.951	0.599
z	0.611	0.599	-29.666

Traceless
	x	y	z
x	-7.316	-5.585	0.611
y	-5.585	4.945	0.599
z	0.611	0.599	2.371

Polar
3z²-r²	4.742
x²-y²	-8.174
xy	-5.585
xz	0.611
yz	0.599

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

	x	y	z
x	7.003	0.456	0.174
y	0.456	5.640	0.228
z	0.174	0.228	4.574

<r²> (average value of r²) Å²

<r²>	122.957
(<r²>)^1/2	11.089

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)