CCCBDB calculation results Page

using model chemistry: B3PW91/TZVP

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 B3PW91/TZVP

	hartrees
Energy at 0K	-209.198898
Energy at 298.15K	-209.204975
HF Energy	-209.198898
Nuclear repulsion energy	119.504251

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 B3PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3489	27.26
2	A'	3128	3017	14.84
3	A'	3033	2925	52.98
4	A'	2934	2829	90.85
5	A'	1805	1741	520.77
6	A'	1533	1479	20.20
7	A'	1487	1434	6.14
8	A'	1466	1413	5.08
9	A'	1397	1347	9.18
10	A'	1309	1262	112.02
11	A'	1167	1125	28.27
12	A'	1016	980	46.35
13	A'	616	594	14.46
14	A'	343	330	8.35
15	A"	3091	2981	26.40
16	A"	1482	1429	6.96
17	A"	1148	1107	0.29
18	A"	1037	1000	1.18
19	A"	628	606	126.19
20	A"	207	200	0.52
21	A"	106	102	0.47

Unscaled Zero Point Vibrational Energy (zpe) 16274.9 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 15693.9 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 B3PW91/TZVP

A	B	C
1.49931	0.14650	0.13692

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.754	0.000
O2	1.399	-1.228	0.000
N3	0.000	0.570	0.000
C4	-1.331	1.128	0.000
H5	-0.631	-1.378	0.000
H6	0.795	1.191	0.000
H7	-2.055	0.311	0.000
H8	-1.512	1.738	0.889
H9	-1.512	1.738	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2114	1.3542	2.4801	1.1080	2.0116	2.5701	3.1984	3.1984
O2	1.2114		2.2783	3.6062	2.0359	2.4939	3.7813	4.2503	4.2503
N3	1.3542	2.2783		1.4432	2.0477	1.0095	2.0708	2.1075	2.1075
C4	2.4801	3.6062	1.4432		2.6019	2.1274	1.0912	1.0935	1.0935
H5	1.1080	2.0359	2.0477	2.6019		2.9391	2.2090	3.3584	3.3584
H6	2.0116	2.4939	1.0095	2.1274	2.9391		2.9829	2.5324	2.5324
H7	2.5701	3.7813	2.0708	1.0912	2.2090	2.9829		1.7669	1.7669
H8	3.1984	4.2503	2.1075	1.0935	3.3584	2.5324	1.7669		1.7778
H9	3.1984	4.2503	2.1075	1.0935	3.3584	2.5324	1.7669	1.7778

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	124.866	C1	N3	H6	115.887
O2	C1	N3	125.158	O2	C1	H5	122.684
N3	C1	H5	112.158	N3	C4	H7	108.798
N3	C4	H8	111.623	N3	C4	H9	111.623
C4	N3	H6	119.247	H7	C4	H8	107.951
H7	C4	H9	107.951	H8	C4	H9	108.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.203
2	O	-0.364
3	N	-0.266
4	C	-0.259
5	H	0.034
6	H	0.250
7	H	0.124
8	H	0.139
9	H	0.139

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

	x	y	z	Total
	-3.181	2.896	0.000	4.302
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.766	4.245	0.000
y	4.245	-24.497	0.000
z	0.000	0.000	-24.831

Traceless
	x	y	z
x	-2.102	4.245	0.000
y	4.245	1.301	0.000
z	0.000	0.000	0.801

Polar
3z²-r²	1.602
x²-y²	-2.269
xy	4.245
xz	0.000
yz	0.000

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

	x	y	z
x	6.066	-1.168	0.000
y	-1.168	6.087	0.000
z	0.000	0.000	3.695

<r²> (average value of r²) Å²

<r²>	88.867
(<r²>)^1/2	9.427

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-209.198898
Energy at 298.15K	-209.204975
HF Energy	-209.198898
Nuclear repulsion energy	119.504251

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 B3PW91/TZVP

Rotational Constants (cm^-1) from geometry optimized at B3PW91/TZVP

A	B	C
1.49931	0.14650	0.13692

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-209.199602
Energy at 298.15K
HF Energy	-209.199602
Nuclear repulsion energy	121.180829

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 B3PW91/TZVP

Rotational Constants (cm^-1) from geometry optimized at B3PW91/TZVP

A	B	C
1.49931	0.14650	0.13692

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.433	0.004
O2	1.376	-0.669	-0.000
N3	-0.470	0.654	-0.019
C4	-1.423	-0.439	0.005
H5	1.454	1.365	0.016
H6	-0.798	1.602	0.056
H7	-2.417	-0.048	-0.212
H8	-1.155	-1.177	-0.751
H9	-1.436	-0.936	0.978

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2159	1.3508	2.4465	1.1035	2.0312	3.3213	2.6890	2.8470
O2	1.2159		2.2713	2.8090	2.0351	3.1444	3.8493	2.6884	2.9890
N3	1.3508	2.2713		1.4504	2.0514	1.0060	2.0784	2.0872	2.1108
C4	2.4465	2.8090	1.4504		3.3958	2.1353	1.0893	1.0901	1.0930
H5	1.1035	2.0351	2.0514	3.3958		2.2646	4.1268	3.7220	3.8169
H6	2.0312	3.1444	1.0060	2.1353	2.2646		2.3272	2.9157	2.7750
H7	3.3213	3.8493	2.0784	1.0893	4.1268	2.3272		1.7770	1.7798
H8	2.6890	2.6884	2.0872	1.0901	3.7220	2.9157	1.7770		1.7681
H9	2.8470	2.9890	2.1108	1.0930	3.8169	2.7750	1.7798	1.7681

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	121.663	C1	N3	H6	118.304
O2	C1	N3	124.395	O2	C1	H5	122.585
N3	C1	H5	113.017	N3	C4	H7	109.018
N3	C4	H8	109.671	N3	C4	H9	111.411
C4	N3	H6	119.653	H7	C4	H8	109.245
H7	C4	H9	109.292	H8	C4	H9	108.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.205
2	O	-0.377
3	N	-0.286
4	C	-0.265
5	H	0.052
6	H	0.249
7	H	0.120
8	H	0.155
9	H	0.145

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

	x	y	z	Total
	-3.157	2.787	0.031	4.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.553	2.792	0.015
y	2.792	-22.366	0.131
z	0.015	0.131	-24.927

Traceless
	x	y	z
x	-1.906	2.792	0.015
y	2.792	2.874	0.131
z	0.015	0.131	-0.968

Polar
3z²-r²	-1.935
x²-y²	-3.187
xy	2.792
xz	0.015
yz	0.131

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

	x	y	z
x	6.066	-1.168	0.000
y	-1.168	6.087	0.000
z	0.000	0.000	3.695

<r²> (average value of r²) Å²

<r²>	78.400
(<r²>)^1/2	8.854

	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: B3PW91/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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