CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-31G

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/6-31G

	hartrees
Energy at 0K	-208.892049
Energy at 298.15K	-208.898258
HF Energy	-208.892049
Nuclear repulsion energy	118.548743

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3494	24.16
2	A'	3168	3029	16.23
3	A'	3064	2929	49.72
4	A'	3033	2900	79.37
5	A'	1775	1697	408.67
6	A'	1571	1502	19.15
7	A'	1511	1444	3.56
8	A'	1506	1439	3.44
9	A'	1432	1369	18.88
10	A'	1356	1296	86.88
11	A'	1194	1142	27.35
12	A'	1041	995	47.75
13	A'	617	590	17.14
14	A'	350	335	8.70
15	A"	3138	2999	30.37
16	A"	1532	1465	11.32
17	A"	1176	1124	0.94
18	A"	1057	1010	0.38
19	A"	726	694	202.00
20	A"	222	212	0.24
21	A"	134	128	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16628.5 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 15895.2 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 PBE1PBE/6-31G

A	B	C
1.48234	0.14420	0.13477

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	-0.757	0.000
O2	1.413	-1.246	0.000
N3	0.000	0.575	0.000
C4	-1.335	1.139	0.000
H5	-0.636	-1.379	0.000
H6	0.796	1.197	0.000
H7	-2.064	0.323	0.000
H8	-1.514	1.752	0.890
H9	-1.514	1.752	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2396	1.3596	2.4862	1.1020	2.0227	2.5753	3.2061	3.2061
O2	1.2396		2.3045	3.6382	2.0530	2.5196	3.8146	4.2826	4.2826
N3	1.3596	2.3045		1.4494	2.0549	1.0104	2.0796	2.1138	2.1138
C4	2.4862	3.6382	1.4494		2.6130	2.1322	1.0938	1.0953	1.0953
H5	1.1020	2.0530	2.0549	2.6130		2.9475	2.2221	3.3710	3.3710
H6	2.0227	2.5196	1.0104	2.1322	2.9475		2.9910	2.5367	2.5367
H7	2.5753	3.8146	2.0796	1.0938	2.2221	2.9910		1.7708	1.7708
H8	3.2061	4.2826	2.1138	1.0953	3.3710	2.5367	1.7708		1.7798
H9	3.2061	4.2826	2.1138	1.0953	3.3710	2.5367	1.7708	1.7798

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	124.492	C1	N3	H6	116.404
O2	C1	N3	124.837	O2	C1	H5	122.396
N3	C1	H5	112.767	N3	C4	H7	108.914
N3	C4	H8	111.578	N3	C4	H9	111.578
C4	N3	H6	119.103	H7	C4	H8	107.981
H7	C4	H9	107.981	H8	C4	H9	108.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.362
2	O	-0.467
3	N	-0.641
4	C	-0.319
5	H	0.136
6	H	0.355
7	H	0.190
8	H	0.192
9	H	0.192

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

	x	y	z	Total
	-3.319	3.020	0.000	4.487
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.574	4.406	0.000
y	4.406	-24.408	0.000
z	0.000	0.000	-24.793

Traceless
	x	y	z
x	-1.974	4.406	0.000
y	4.406	1.276	0.000
z	0.000	0.000	0.698

Polar
3z²-r²	1.395
x²-y²	-2.167
xy	4.406
xz	0.000
yz	0.000

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

	x	y	z
x	5.349	-1.156	0.000
y	-1.156	5.403	0.000
z	0.000	0.000	2.733

<r²> (average value of r²) Å²

<r²>	89.877
(<r²>)^1/2	9.480

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-208.892049
Energy at 298.15K	-208.898258
HF Energy	-208.892049
Nuclear repulsion energy	118.548743

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/6-31G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G

A	B	C
1.48234	0.14420	0.13477

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

Geometric Data calculated at PBE1PBE/6-31G

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/6-31G

	hartrees
Energy at 0K	-208.894020
Energy at 298.15K	-208.900288
HF Energy	-208.894020
Nuclear repulsion energy	120.868837

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3689	3526	26.34
2	A	3199	3058	0.52
3	A	3147	3008	31.36
4	A	3073	2937	27.02
5	A	3055	2921	113.19
6	A	1756	1678	257.96
7	A	1596	1525	98.34
8	A	1551	1482	14.85
9	A	1534	1466	39.30
10	A	1483	1417	26.34
11	A	1437	1374	16.40
12	A	1269	1213	53.80
13	A	1188	1136	36.51
14	A	1181	1129	1.48
15	A	1042	996	1.83
16	A	993	949	17.42
17	A	784	749	0.59
18	A	618	591	135.26
19	A	364	348	56.36
20	A	306	292	15.49
21	A	92	88	0.97

Unscaled Zero Point Vibrational Energy (zpe) 16676.5 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 15941.1 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 PBE1PBE/6-31G

A	B	C
0.64938	0.20480	0.16044

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.860	0.448	0.000
O2	1.390	-0.673	0.001
N3	-0.482	0.661	-0.011
C4	-1.423	-0.449	0.002
H5	1.447	1.379	0.007
H6	-0.826	1.606	0.045
H7	-2.424	-0.079	-0.227
H8	-1.132	-1.186	-0.750
H9	-1.439	-0.950	0.976

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2403	1.3592	2.4535	1.1010	2.0464	3.3340	2.6837	2.8628
O2	1.2403		2.2991	2.8223	2.0537	3.1796	3.8668	2.6811	3.0054
N3	1.3592	2.2991		1.4555	2.0588	1.0071	2.0894	2.0932	2.1180
C4	2.4535	2.8223	1.4555		3.4035	2.1401	1.0912	1.0927	1.0954
H5	1.1010	2.0537	2.0588	3.4035		2.2853	4.1434	3.7159	3.8340
H6	2.0464	3.1796	1.0071	2.1401	2.2853		2.3375	2.9190	2.7883
H7	3.3340	3.8668	2.0894	1.0912	4.1434	2.3375		1.7799	1.7823
H8	2.6837	2.6811	2.0932	1.0927	3.7159	2.9190	1.7799		1.7689
H9	2.8628	3.0054	2.1180	1.0954	3.8340	2.7883	1.7823	1.7689

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	121.267	C1	N3	H6	118.977
O2	C1	N3	124.305	O2	C1	H5	122.497
N3	C1	H5	113.198	N3	C4	H7	109.417
N3	C4	H8	109.640	N3	C4	H9	111.482
C4	N3	H6	119.587	H7	C4	H8	109.178
H7	C4	H9	109.192	H8	C4	H9	107.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.353
2	O	-0.467
3	N	-0.647
4	C	-0.328
5	H	0.145
6	H	0.345
7	H	0.184
8	H	0.230
9	H	0.184

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

	x	y	z	Total
	-3.131	2.800	0.000	4.200
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.619	3.030	-0.000
y	3.030	-21.969	0.000
z	-0.000	0.000	-24.817

Traceless
	x	y	z
x	-2.226	3.030	-0.000
y	3.030	3.249	0.000
z	-0.000	0.000	-1.023

Polar
3z²-r²	-2.046
x²-y²	-3.650
xy	3.030
xz	-0.000
yz	0.000

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

	x	y	z
x	5.757	-0.253	0.000
y	-0.253	4.735	0.000
z	0.000	0.000	2.725

<r²> (average value of r²) Å²

<r²>	78.691
(<r²>)^1/2	8.871

	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/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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