CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-311G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	3	yes	C1 cis	¹A^'

State

Conformation

minimum conformation

conformer description

state description

CS cis

¹A^'

yes

C1 cis

¹A^'

Conformer 1 (CS cis)

Jump to S1C2 S1C3

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-209.009271
Energy at 298.15K	-209.015347
HF Energy	-209.009271
Nuclear repulsion energy	119.635730

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3649	3498	18.65
2	A'	3145	3015	19.39
3	A'	3048	2921	58.41
4	A'	2950	2828	103.12
5	A'	1850	1773	503.01
6	A'	1555	1490	24.56
7	A'	1509	1446	7.64
8	A'	1479	1417	4.22
9	A'	1407	1348	8.21
10	A'	1324	1269	105.75
11	A'	1187	1138	25.30
12	A'	1026	983	48.11
13	A'	622	596	15.49
14	A'	346	332	8.54
15	A"	3107	2978	35.30
16	A"	1502	1439	8.08
17	A"	1157	1109	0.32
18	A"	1044	1001	0.43
19	A"	643	616	137.29
20	A"	204	196	1.16
21	A"	99	95	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16425.5 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 15743.9 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 PBE1PBE/6-311G*

A	B	C
1.50484	0.14673	0.13716

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	-0.756	0.000
O2	1.393	-1.232	0.000
N3	0.000	0.569	0.000
C4	-1.325	1.132	0.000
H5	-0.636	-1.377	0.000
H6	0.799	1.185	0.000
H7	-2.054	0.319	0.000
H8	-1.505	1.744	0.889
H9	-1.505	1.744	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2075	1.3547	2.4799	1.1095	2.0078	2.5727	3.1995	3.1995
O2	1.2075		2.2765	3.6018	2.0343	2.4883	3.7799	4.2476	4.2476
N3	1.3547	2.2765		1.4394	2.0472	1.0086	2.0688	2.1060	2.1060
C4	2.4799	3.6018	1.4394		2.6020	2.1240	1.0918	1.0943	1.0943
H5	1.1095	2.0343	2.0472	2.6020		2.9361	2.2111	3.3596	3.3596
H6	2.0078	2.4883	1.0086	2.1240	2.9361		2.9808	2.5315	2.5315
H7	2.5727	3.7799	2.0688	1.0918	2.2111	2.9808		1.7668	1.7668
H8	3.1995	4.2476	2.1060	1.0943	3.3596	2.5315	1.7668		1.7783
H9	3.1995	4.2476	2.1060	1.0943	3.3596	2.5315	1.7668	1.7783

picture of N-methylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	125.115	C1	N3	H6	115.557
O2	C1	N3	125.275	O2	C1	H5	122.751
N3	C1	H5	111.973	N3	C4	H7	108.866
N3	C4	H8	111.726	N3	C4	H9	111.726
C4	N3	H6	119.329	H7	C4	H8	107.843
H7	C4	H9	107.843	H8	C4	H9	108.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.216
2	O	-0.368
3	N	-0.534
4	C	-0.512
5	H	0.148
6	H	0.348
7	H	0.229
8	H	0.237
9	H	0.237

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

	x	y	z	Total
	-2.963	2.798	0.000	4.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.219	4.027	0.000
y	4.027	-24.233	0.000
z	0.000	0.000	-24.749

Traceless
	x	y	z
x	-1.729	4.027	0.000
y	4.027	1.251	0.000
z	0.000	0.000	0.477

Polar
3z²-r²	0.954
x²-y²	-1.987
xy	4.027
xz	0.000
yz	0.000

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

	x	y	z
x	5.604	-1.022	0.000
y	-1.022	5.650	0.000
z	0.000	0.000	3.235

<r²> (average value of r²) Å²

<r²>	88.565
(<r²>)^1/2	9.411

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-209.009271
Energy at 298.15K	-209.015347
HF Energy	-209.009271
Nuclear repulsion energy	119.635730

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 PBE1PBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G*

A	B	C
1.50484	0.14673	0.13716

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-209.011098
Energy at 298.15K	-209.017221
HF Energy	-209.011098
Nuclear repulsion energy	121.854168

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3530	18.97
2	A	3181	3049	1.59
3	A	3115	2986	36.10
4	A	3055	2928	47.23
5	A	2967	2844	135.31
6	A	1836	1760	347.41
7	A	1588	1523	114.36
8	A	1518	1455	9.61
9	A	1509	1447	29.11
10	A	1450	1390	23.17
11	A	1431	1372	2.38
12	A	1246	1194	70.48
13	A	1171	1122	22.33
14	A	1161	1113	0.67
15	A	1024	982	0.31
16	A	988	947	22.19
17	A	780	748	0.72
18	A	552	529	55.41
19	A	302	290	13.62
20	A	283	271	80.10
21	A	94	90	0.07

Unscaled Zero Point Vibrational Energy (zpe) 16466.9 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 15783.5 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 PBE1PBE/6-311G*

A	B	C
0.67053	0.20583	0.16233

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.860	0.433	0.004
O2	1.368	-0.668	-0.000
N3	-0.471	0.657	-0.020
C4	-1.414	-0.440	0.005
H5	1.454	1.364	0.017
H6	-0.802	1.603	0.057
H7	-2.411	-0.059	-0.217
H8	-1.136	-1.178	-0.749
H9	-1.425	-0.936	0.979

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2126	1.3498	2.4358	1.1047	2.0333	3.3150	2.6732	2.8367
O2	1.2126		2.2669	2.7918	2.0337	3.1419	3.8343	2.6633	2.9725
N3	1.3498	2.2669		1.4469	2.0514	1.0052	2.0772	2.0832	2.1089
C4	2.4358	2.7918	1.4469		3.3886	2.1332	1.0900	1.0906	1.0936
H5	1.1047	2.0337	2.0514	3.3886		2.2697	4.1256	3.7093	3.8089
H6	2.0333	3.1419	1.0052	2.1332	2.2697		2.3289	2.9143	2.7723
H7	3.3150	3.8343	2.0772	1.0900	4.1256	2.3289		1.7778	1.7811
H8	2.6732	2.6633	2.0832	1.0906	3.7093	2.9143	1.7778		1.7685
H9	2.8367	2.9725	2.1089	1.0936	3.8089	2.7723	1.7811	1.7685

picture of N-methylformamide state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.104	C1	N3	H6	118.671
O2	C1	N3	124.338	O2	C1	H5	122.644
N3	C1	H5	113.014	N3	C4	H7	109.116
N3	C4	H8	109.570	N3	C4	H9	111.460
C4	N3	H6	119.817	H7	C4	H8	109.234
H7	C4	H9	109.298	H8	C4	H9	108.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.207
2	O	-0.371
3	N	-0.542
4	C	-0.530
5	H	0.160
6	H	0.349
7	H	0.232
8	H	0.262
9	H	0.232

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

	x	y	z	Total
	-2.910	2.613	0.000	3.911
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.453	2.515	0.000
y	2.515	-21.954	0.000
z	0.000	0.000	-24.776

Traceless
	x	y	z
x	-2.088	2.515	0.000
y	2.515	3.160	0.000
z	0.000	0.000	-1.073

Polar
3z²-r²	-2.145
x²-y²	-3.499
xy	2.515
xz	0.000
yz	0.000

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

	x	y	z
x	6.006	-0.090	0.000
y	-0.090	5.019	0.000
z	0.000	0.000	3.226

<r²> (average value of r²) Å²

<r²>	77.977
(<r²>)^1/2	8.830

	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 HCONHCH3 (N-methylformamide)

using model chemistry: PBE1PBE/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

All results from a given calculation for HCONHCH₃ (N-methylformamide)