CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**

	hartrees
Energy at 0K	-209.152697
Energy at 298.15K	-209.158772
HF Energy	-209.152697
Nuclear repulsion energy	119.463699

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3490	28.80
2	A'	3163	3009	14.94
3	A'	3060	2911	52.88
4	A'	2970	2826	91.37
5	A'	1861	1770	457.44
6	A'	1551	1476	22.56
7	A'	1506	1433	13.69
8	A'	1482	1410	6.28
9	A'	1410	1342	13.62
10	A'	1320	1256	93.62
11	A'	1187	1130	25.70
12	A'	1028	978	45.11
13	A'	620	590	15.93
14	A'	344	328	8.43
15	A"	3126	2974	29.56
16	A"	1498	1426	6.40
17	A"	1157	1101	0.22
18	A"	1052	1001	0.12
19	A"	628	598	136.71
20	A"	207	197	1.23
21	A"	104	99	0.89

Unscaled Zero Point Vibrational Energy (zpe) 16471.0 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 15672.2 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 mPW1PW91/6-31G**

A	B	C
1.49999	0.14642	0.13685

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	-0.758	0.000
O2	1.397	-1.233	0.000
N3	0.000	0.569	0.000
C4	-1.325	1.134	0.000
H5	-0.640	-1.376	0.000
H6	0.802	1.182	0.000
H7	-2.054	0.321	0.000
H8	-1.505	1.747	0.888
H9	-1.505	1.747	-0.888

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2134	1.3559	2.4807	1.1084	2.0082	2.5713	3.2014	3.2014
O2	1.2134		2.2794	3.6065	2.0420	2.4863	3.7843	4.2528	4.2528
N3	1.3559	2.2794		1.4404	2.0472	1.0089	2.0689	2.1077	2.1077
C4	2.4807	3.6065	1.4404		2.6012	2.1271	1.0919	1.0943	1.0943
H5	1.1084	2.0420	2.0472	2.6012		2.9357	2.2084	3.3595	3.3595
H6	2.0082	2.4863	1.0089	2.1271	2.9357		2.9825	2.5357	2.5357
H7	2.5713	3.7843	2.0689	1.0919	2.2084	2.9825		1.7673	1.7673
H8	3.2014	4.2528	2.1077	1.0943	3.3595	2.5357	1.7673		1.7770
H9	3.2014	4.2528	2.1077	1.0943	3.3595	2.5357	1.7673	1.7770

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	125.009	C1	N3	H6	115.473
O2	C1	N3	124.946	O2	C1	H5	123.095
N3	C1	H5	111.959	N3	C4	H7	108.799
N3	C4	H8	111.788	N3	C4	H9	111.788
C4	N3	H6	119.518	H7	C4	H8	107.875
H7	C4	H9	107.875	H8	C4	H9	108.567

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.413
2	O	-0.484
3	N	-0.518
4	C	-0.245
5	H	0.084
6	H	0.293
7	H	0.154
8	H	0.152
9	H	0.152

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

	x	y	z	Total
	-2.945	2.771	0.000	4.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.815	3.933	0.000
y	3.933	-23.945	0.000
z	0.000	0.000	-24.398

Traceless
	x	y	z
x	-1.644	3.933	0.000
y	3.933	1.162	0.000
z	0.000	0.000	0.482

Polar
3z²-r²	0.964
x²-y²	-1.871
xy	3.933
xz	0.000
yz	0.000

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

	x	y	z
x	5.434	-1.052	0.000
y	-1.052	5.530	0.000
z	0.000	0.000	3.004

<r²> (average value of r²) Å²

<r²>	88.501
(<r²>)^1/2	9.407

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-209.152697
Energy at 298.15K	-209.158772
HF Energy	-209.152697
Nuclear repulsion energy	119.463699

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 mPW1PW91/6-31G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G**

A	B	C
1.49999	0.14642	0.13685

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-209.154417
Energy at 298.15K	-209.160519
HF Energy	-209.154417
Nuclear repulsion energy	121.726725

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3519	28.09
2	A	3198	3043	0.58
3	A	3135	2983	29.84
4	A	3068	2920	43.70
5	A	2992	2847	116.65
6	A	1847	1757	318.24
7	A	1581	1504	101.88
8	A	1517	1443	8.33
9	A	1510	1436	35.48
10	A	1450	1380	21.97
11	A	1439	1369	1.28
12	A	1246	1185	69.17
13	A	1168	1111	22.49
14	A	1162	1106	0.53
15	A	1034	984	0.68
16	A	992	944	20.09
17	A	779	742	0.54
18	A	545	518	51.53
19	A	303	288	14.44
20	A	280	267	80.07
21	A	87	83	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16514.8 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 15713.8 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 mPW1PW91/6-31G**

A	B	C
0.66535	0.20628	0.16230

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.860	0.436	0.004
O2	1.368	-0.670	-0.000
N3	-0.472	0.658	-0.020
C4	-1.413	-0.442	0.005
H5	1.451	1.369	0.018
H6	-0.806	1.604	0.057
H7	-2.411	-0.064	-0.217
H8	-1.131	-1.179	-0.748
H9	-1.424	-0.938	0.979

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2173	1.3512	2.4372	1.1042	2.0351	3.3165	2.6718	2.8387
O2	1.2173		2.2700	2.7910	2.0407	3.1465	3.8337	2.6580	2.9714
N3	1.3512	2.2700		1.4477	2.0509	1.0056	2.0779	2.0826	2.1102
C4	2.4372	2.7910	1.4477		3.3886	2.1345	1.0897	1.0907	1.0937
H5	1.1042	2.0407	2.0509	3.3886		2.2693	4.1257	3.7072	3.8097
H6	2.0351	3.1465	1.0056	2.1345	2.2693		2.3306	2.9146	2.7741
H7	3.3165	3.8337	2.0779	1.0897	4.1257	2.3306		1.7786	1.7804
H8	2.6718	2.6580	2.0826	1.0907	3.7072	2.9146	1.7786		1.7686
H9	2.8387	2.9714	2.1102	1.0937	3.8097	2.7741	1.7804	1.7686

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	121.056	C1	N3	H6	118.694
O2	C1	N3	124.119	O2	C1	H5	122.981
N3	C1	H5	112.897	N3	C4	H7	109.141
N3	C4	H8	109.456	N3	C4	H9	111.514
C4	N3	H6	119.843	H7	C4	H8	109.316
H7	C4	H9	109.261	H8	C4	H9	108.122

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.404
2	O	-0.481
3	N	-0.528
4	C	-0.251
5	H	0.092
6	H	0.285
7	H	0.146
8	H	0.189
9	H	0.146

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

	x	y	z	Total
	-2.859	2.555	-0.001	3.834
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.091	2.495	0.001
y	2.495	-21.635	-0.001
z	0.001	-0.001	-24.417

Traceless
	x	y	z
x	-2.065	2.495	0.001
y	2.495	3.119	-0.001
z	0.001	-0.001	-1.054

Polar
3z²-r²	-2.108
x²-y²	-3.456
xy	2.495
xz	0.001
yz	-0.001

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

	x	y	z
x	5.902	-0.100	-0.000
y	-0.100	4.838	-0.000
z	-0.000	-0.000	2.990

<r²> (average value of r²) Å²

<r²>	77.764
(<r²>)^1/2	8.818

	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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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