CCCBDB calculation results Page

using model chemistry: TPSSh/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 TPSSh/6-31G

	hartrees
Energy at 0K	-209.141527
Energy at 298.15K	-209.147675
HF Energy	-209.141527
Nuclear repulsion energy	117.868808

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 TPSSh/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3459	14.88
2	A'	3143	3024	21.83
3	A'	3043	2927	55.66
4	A'	3004	2890	92.96
5	A'	1726	1661	360.05
6	A'	1574	1514	15.88
7	A'	1507	1450	6.61
8	A'	1482	1426	2.93
9	A'	1420	1366	21.64
10	A'	1326	1276	85.99
11	A'	1167	1122	38.49
12	A'	1017	978	41.06
13	A'	598	575	15.77
14	A'	336	323	8.53
15	A"	3109	2991	39.51
16	A"	1540	1481	8.28
17	A"	1167	1123	1.25
18	A"	1035	996	1.65
19	A"	707	680	187.89
20	A"	216	208	0.43
21	A"	132	127	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16421.1 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 15798.7 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 TPSSh/6-31G

A	B	C
1.47048	0.14229	0.13301

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	-0.762	0.000
O2	1.422	-1.253	0.000
N3	0.000	0.578	0.000
C4	-1.347	1.147	0.000
H5	-0.636	-1.381	0.000
H6	0.798	1.204	0.000
H7	-2.070	0.328	0.000
H8	-1.520	1.760	0.891
H9	-1.520	1.760	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2483	1.3685	2.5050	1.1015	2.0344	2.5862	3.2213	3.2213
O2	1.2483		2.3193	3.6648	2.0626	2.5356	3.8341	4.3049	4.3049
N3	1.3685	2.3193		1.4618	2.0604	1.0136	2.0856	2.1214	2.1214
C4	2.5050	3.6648	1.4618		2.6263	2.1450	1.0933	1.0952	1.0952
H5	1.1015	2.0626	2.0604	2.6263		2.9561	2.2311	3.3826	3.3826
H6	2.0344	2.5356	1.0136	2.1450	2.9561		2.9989	2.5445	2.5445
H7	2.5862	3.8341	2.0856	1.0933	2.2311	2.9989		1.7743	1.7743
H8	3.2213	4.3049	2.1214	1.0952	3.3826	2.5445	1.7743		1.7820
H9	3.2213	4.3049	2.1214	1.0952	3.3826	2.5445	1.7743	1.7820

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	124.480	C1	N3	H6	116.519
O2	C1	N3	124.763	O2	C1	H5	122.627
N3	C1	H5	112.610	N3	C4	H7	108.561
N3	C4	H8	111.316	N3	C4	H9	111.316
C4	N3	H6	119.000	H7	C4	H8	108.333
H7	C4	H9	108.333	H8	C4	H9	108.890

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.355
2	O	-0.462
3	N	-0.613
4	C	-0.277
5	H	0.126
6	H	0.341
7	H	0.176
8	H	0.177
9	H	0.177

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

	x	y	z	Total
	-3.277	3.023	0.000	4.458
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	5.484	-1.197	0.000
y	-1.197	5.556	0.000
z	0.000	0.000	2.757

<r²> (average value of r²) Å²

<r²>	90.754
(<r²>)^1/2	9.526

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-209.141527
Energy at 298.15K	-209.147675
HF Energy	-209.141527
Nuclear repulsion energy	117.868808

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 TPSSh/6-31G

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

A	B	C
1.47048	0.14229	0.13301

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

Geometric Data calculated at TPSSh/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 TPSSh/6-31G

	hartrees
Energy at 0K	-209.143496
Energy at 298.15K	-209.149718
HF Energy	-209.143496
Nuclear repulsion energy	120.212171

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 TPSSh/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3485	14.85
2	A	3175	3055	1.73
3	A	3120	3001	40.63
4	A	3053	2937	36.41
5	A	3026	2911	124.32
6	A	1707	1642	224.17
7	A	1581	1521	56.69
8	A	1557	1498	11.14
9	A	1530	1472	61.38
10	A	1478	1422	30.05
11	A	1421	1367	18.74
12	A	1233	1187	66.71
13	A	1177	1133	34.08
14	A	1175	1130	2.09
15	A	1018	979	0.79
16	A	960	924	13.44
17	A	765	736	0.31
18	A	603	580	121.98
19	A	352	338	58.79
20	A	295	284	14.81
21	A	100	96	0.71

Unscaled Zero Point Vibrational Energy (zpe) 16472.9 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 15848.6 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 TPSSh/6-31G

A	B	C
0.64068	0.20267	0.15862

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	0.451	0.001
O2	1.401	-0.677	0.001
N3	-0.484	0.664	-0.012
C4	-1.435	-0.452	0.002
H5	1.450	1.385	0.007
H6	-0.830	1.612	0.046
H7	-2.434	-0.078	-0.226
H8	-1.145	-1.189	-0.750
H9	-1.451	-0.952	0.977

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2479	1.3681	2.4726	1.1017	2.0567	3.3508	2.7018	2.8797
O2	1.2479		2.3139	2.8452	2.0626	3.1968	3.8887	2.7034	3.0273
N3	1.3681	2.3139		1.4661	2.0650	1.0107	2.0971	2.1012	2.1268
C4	2.4726	2.8452	1.4661		3.4207	2.1514	1.0913	1.0926	1.0956
H5	1.1017	2.0626	2.0650	3.4207		2.2920	4.1575	3.7330	3.8498
H6	2.0567	3.1968	1.0107	2.1514	2.2920		2.3458	2.9291	2.7975
H7	3.3508	3.8887	2.0971	1.0913	4.1575	2.3458		1.7812	1.7831
H8	2.7018	2.7034	2.1012	1.0926	3.7330	2.9291	1.7812		1.7703
H9	2.8797	3.0273	2.1268	1.0956	3.8498	2.7975	1.7831	1.7703

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	121.446	C1	N3	H6	118.904
O2	C1	N3	124.323	O2	C1	H5	122.652
N3	C1	H5	113.024	N3	C4	H7	109.297
N3	C4	H8	109.550	N3	C4	H9	111.425
C4	N3	H6	119.460	H7	C4	H8	109.297
H7	C4	H9	109.240	H8	C4	H9	107.998

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.347
2	O	-0.461
3	N	-0.619
4	C	-0.285
5	H	0.135
6	H	0.330
7	H	0.170
8	H	0.214
9	H	0.170

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

	x	y	z	Total
	-3.132	2.726	-0.001	4.152
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	5.925	-0.241	-0.000
y	-0.241	4.857	-0.000
z	-0.000	-0.000	2.748

<r²> (average value of r²) Å²

<r²>	79.346
(<r²>)^1/2	8.908

	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: TPSSh/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)