CCCBDB calculation results Page

using model chemistry: PBEPBE/cc-pVTZ

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 PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-209.032327
Energy at 298.15K	-209.038347
HF Energy	-209.032327
Nuclear repulsion energy	118.734282

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3486	16.81
2	A'	3045	3024	12.59
3	A'	2953	2933	54.15
4	A'	2824	2804	100.54
5	A'	1746	1734	414.54
6	A'	1481	1470	15.44
7	A'	1428	1418	3.84
8	A'	1408	1399	6.47
9	A'	1342	1332	11.21
10	A'	1263	1255	82.91
11	A'	1127	1119	24.52
12	A'	980	973	41.94
13	A'	595	591	12.46
14	A'	331	329	7.43
15	A"	3003	2982	26.44
16	A"	1431	1421	5.51
17	A"	1108	1101	0.09
18	A"	988	981	2.76
19	A"	607	603	94.85
20	A"	207	205	0.77
21	A"	114	114	0.36

Unscaled Zero Point Vibrational Energy (zpe) 15745.1 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15636.5 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 PBEPBE/cc-pVTZ

A	B	C
1.48125	0.14468	0.13521

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.759	0.000
O2	1.406	-1.241	0.000
N3	0.000	0.574	0.000
C4	-1.335	1.137	0.000
H5	-0.648	-1.377	0.000
H6	0.804	1.196	0.000
H7	-2.061	0.313	0.000
H8	-1.519	1.753	0.894
H9	-1.519	1.753	-0.894

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2215	1.3636	2.4933	1.1177	2.0241	2.5781	3.2184	3.2184
O2	1.2215		2.2960	3.6287	2.0587	2.5103	3.7994	4.2796	4.2796
N3	1.3636	2.2960		1.4487	2.0564	1.0168	2.0772	2.1200	2.1200
C4	2.4933	3.6287	1.4487		2.6067	2.1399	1.0981	1.1005	1.1005
H5	1.1177	2.0587	2.0564	2.6067		2.9552	2.2033	3.3696	3.3696
H6	2.0241	2.5103	1.0168	2.1399	2.9552		2.9981	2.5506	2.5506
H7	2.5781	3.7994	2.0772	1.0981	2.2033	2.9981		1.7786	1.7786
H8	3.2184	4.2796	2.1200	1.1005	3.3696	2.5506	1.7786		1.7872
H9	3.2184	4.2796	2.1200	1.1005	3.3696	2.5506	1.7786	1.7872

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	124.868	C1	N3	H6	115.720
O2	C1	N3	125.196	O2	C1	H5	123.248
N3	C1	H5	111.556	N3	C4	H7	108.519
N3	C4	H8	111.807	N3	C4	H9	111.807
C4	N3	H6	119.412	H7	C4	H8	107.994
H7	C4	H9	107.994	H8	C4	H9	108.578

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.113
2	O	-0.297
3	N	-0.064
4	C	-0.186
5	H	0.009
6	H	0.133
7	H	0.095
8	H	0.099
9	H	0.099

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

	x	y	z	Total
	-2.880	2.810	0.000	4.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.535	3.819	0.000
y	3.819	-24.568	0.000
z	0.000	0.000	-24.905

Traceless
	x	y	z
x	-1.799	3.819	0.000
y	3.819	1.152	0.000
z	0.000	0.000	0.647

Polar
3z²-r²	1.294
x²-y²	-1.968
xy	3.819
xz	0.000
yz	0.000

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

	x	y	z
x	6.515	-1.171	0.000
y	-1.171	6.559	0.000
z	0.000	0.000	3.882

<r²> (average value of r²) Å²

<r²>	89.755
(<r²>)^1/2	9.474

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-209.032327
Energy at 298.15K	-209.038347
HF Energy	-209.032327
Nuclear repulsion energy	118.734282

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 PBEPBE/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/cc-pVTZ

A	B	C
1.48125	0.14468	0.13521

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-209.033837
Energy at 298.15K	-209.039856
HF Energy	-209.033837
Nuclear repulsion energy	120.885018

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3543	3519	14.83
2	A	3072	3051	0.87
3	A	3016	2995	25.69
4	A	2963	2943	44.24
5	A	2845	2825	125.77
6	A	1736	1724	284.69
7	A	1503	1492	71.47
8	A	1448	1438	6.46
9	A	1437	1427	27.74
10	A	1383	1373	19.75
11	A	1367	1357	2.63
12	A	1184	1175	62.54
13	A	1116	1108	22.64
14	A	1111	1103	0.49
15	A	968	961	0.28
16	A	940	934	18.21
17	A	744	739	0.14
18	A	534	530	36.84
19	A	286	284	13.19
20	A	264	262	57.51
21	A	94	94	0.04

Unscaled Zero Point Vibrational Energy (zpe) 15776.4 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15667.6 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 PBEPBE/cc-pVTZ

A	B	C
0.66088	0.20238	0.15967

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.438	0.005
O2	1.386	-0.673	-0.000
N3	-0.476	0.657	-0.019
C4	-1.430	-0.443	0.004
H5	1.453	1.383	0.016
H6	-0.808	1.612	0.054
H7	-2.430	-0.056	-0.219
H8	-1.151	-1.187	-0.751
H9	-1.445	-0.943	0.983

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2265	1.3599	2.4593	1.1127	2.0456	3.3407	2.6990	2.8650
O2	1.2265		2.2882	2.8255	2.0571	3.1683	3.8721	2.6960	3.0095
N3	1.3599	2.2882		1.4566	2.0612	1.0133	2.0901	2.0966	2.1231
C4	2.4593	2.8255	1.4566		3.4128	2.1469	1.0956	1.0967	1.0996
H5	1.1127	2.0571	2.0612	3.4128		2.2736	4.1480	3.7391	3.8405
H6	2.0456	3.1683	1.0133	2.1469	2.2736		2.3419	2.9327	2.7922
H7	3.3407	3.8721	2.0901	1.0956	4.1480	2.3419		1.7885	1.7900
H8	2.6990	2.6960	2.0966	1.0967	3.7391	2.9327	1.7885		1.7761
H9	2.8650	3.0095	2.1231	1.0996	3.8405	2.7922	1.7900	1.7761

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	121.626	C1	N3	H6	118.342
O2	C1	N3	124.355	O2	C1	H5	123.075
N3	C1	H5	112.566	N3	C4	H7	109.143
N3	C4	H8	109.589	N3	C4	H9	111.550
C4	N3	H6	119.663	H7	C4	H8	109.338
H7	C4	H9	109.260	H8	C4	H9	107.929

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.123
2	O	-0.311
3	N	-0.086
4	C	-0.201
5	H	0.024
6	H	0.133
7	H	0.099
8	H	0.120
9	H	0.099

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

	x	y	z	Total
	-2.923	2.436	0.000	3.805
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.748	2.357	0.000
y	2.357	-22.485	-0.000
z	0.000	-0.000	-24.923

Traceless
	x	y	z
x	-2.044	2.357	0.000
y	2.357	2.851	-0.000
z	0.000	-0.000	-0.807

Polar
3z²-r²	-1.614
x²-y²	-3.264
xy	2.357
xz	0.000
yz	-0.000

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

	x	y	z
x	7.027	0.003	0.000
y	0.003	5.836	0.000
z	0.000	0.000	3.873

<r²> (average value of r²) Å²

<r²>	79.197
(<r²>)^1/2	8.899

	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: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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