CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-209.211878
Energy at 298.15K	-209.217837
HF Energy	-209.211878
Nuclear repulsion energy	119.747540

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3649	3488	27.77
2	A'	3143	3005	15.28
3	A'	3050	2916	50.40
4	A'	2954	2824	84.38
5	A'	1831	1750	513.17
6	A'	1539	1471	27.39
7	A'	1495	1429	6.03
8	A'	1481	1416	6.67
9	A'	1399	1337	10.24
10	A'	1319	1261	111.12
11	A'	1183	1131	27.30
12	A'	1026	981	45.29
13	A'	622	595	13.44
14	A'	352	336	8.38
15	A"	3110	2974	25.58
16	A"	1495	1429	6.30
17	A"	1152	1101	0.43
18	A"	1062	1015	1.00
19	A"	627	599	113.13
20	A"	202	193	0.52
21	A"	31	30	0.32

Unscaled Zero Point Vibrational Energy (zpe) 16360.8 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 15640.9 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 wB97X-D/cc-pVTZ

A	B	C
1.50382	0.14711	0.13747

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.755	0.000
O2	1.397	-1.223	0.000
N3	0.000	0.567	0.000
C4	-1.329	1.126	0.000
H5	-0.628	-1.381	0.000
H6	0.794	1.185	0.000
H7	-2.055	0.314	0.000
H8	-1.507	1.736	0.887
H9	-1.507	1.736	-0.887

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2073	1.3526	2.4781	1.1056	2.0065	2.5714	3.1935	3.1935
O2	1.2073		2.2708	3.5986	2.0309	2.4825	3.7784	4.2395	4.2395
N3	1.3526	2.2708		1.4418	2.0465	1.0065	2.0702	2.1031	2.1031
C4	2.4781	3.5986	1.4418		2.6030	2.1242	1.0891	1.0908	1.0908
H5	1.1056	2.0309	2.0465	2.6030		2.9336	2.2153	3.3572	3.3572
H6	2.0065	2.4825	1.0065	2.1242	2.9336		2.9792	2.5270	2.5270
H7	2.5714	3.7784	2.0702	1.0891	2.2153	2.9792		1.7629	1.7629
H8	3.1935	4.2395	2.1031	1.0908	3.3572	2.5270	1.7629		1.7741
H9	3.1935	4.2395	2.1031	1.0908	3.3572	2.5270	1.7629	1.7741

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	124.927	C1	N3	H6	115.769
O2	C1	N3	124.913	O2	C1	H5	122.754
N3	C1	H5	112.332	N3	C4	H7	108.970
N3	C4	H8	111.527	N3	C4	H9	111.527
C4	N3	H6	119.305	H7	C4	H8	107.937
H7	C4	H9	107.937	H8	C4	H9	108.813

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.145
2	O	-0.341
3	N	-0.111
4	C	-0.122
5	H	0.034
6	H	0.150
7	H	0.080
8	H	0.083
9	H	0.083

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

	x	y	z	Total
	-3.097	2.794	0.000	4.171
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.444	4.097	0.000
y	4.097	-24.230	0.000
z	0.000	0.000	-24.599

Traceless
	x	y	z
x	-2.029	4.097	0.000
y	4.097	1.292	0.000
z	0.000	0.000	0.737

Polar
3z²-r²	1.475
x²-y²	-2.214
xy	4.097
xz	0.000
yz	0.000

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

	x	y	z
x	6.058	-1.062	0.000
y	-1.062	6.040	0.000
z	0.000	0.000	3.757

<r²> (average value of r²) Å²

<r²>	88.411
(<r²>)^1/2	9.403

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-209.211878
Energy at 298.15K	-209.217837
HF Energy	-209.211878
Nuclear repulsion energy	119.747540

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 wB97X-D/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/cc-pVTZ

A	B	C
1.50382	0.14711	0.13747

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

Geometric Data calculated at wB97X-D/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 wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-209.213494
Energy at 298.15K	-209.219663
HF Energy	-209.213494
Nuclear repulsion energy	121.875370

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3523	29.26
2	A	3174	3035	1.05
3	A	3117	2980	26.39
4	A	3056	2921	43.40
5	A	2971	2840	107.60
6	A	1823	1742	357.46
7	A	1574	1505	108.52
8	A	1512	1446	9.02
9	A	1511	1445	33.08
10	A	1461	1397	15.86
11	A	1431	1368	5.78
12	A	1245	1190	73.50
13	A	1175	1124	10.80
14	A	1169	1118	9.55
15	A	1037	992	0.04
16	A	980	937	21.61
17	A	780	745	1.39
18	A	539	516	41.70
19	A	309	296	13.41
20	A	271	259	68.52
21	A	118	113	0.26

Unscaled Zero Point Vibrational Energy (zpe) 16469.2 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 15744.5 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 wB97X-D/cc-pVTZ

A	B	C
0.67274	0.20534	0.16213

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.432	0.003
O2	1.368	-0.669	0.000
N3	-0.468	0.655	-0.020
C4	-1.419	-0.437	0.005
H5	1.456	1.359	0.019
H6	-0.793	1.600	0.058
H7	-2.411	-0.046	-0.207
H8	-1.152	-1.172	-0.752
H9	-1.427	-0.935	0.975

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2118	1.3484	2.4414	1.1006	2.0263	3.3149	2.6835	2.8378
O2	1.2118		2.2631	2.7966	2.0299	3.1337	3.8356	2.6774	2.9715
N3	1.3484	2.2631		1.4487	2.0485	1.0026	2.0747	2.0836	2.1066
C4	2.4414	2.7966	1.4487		3.3899	2.1318	1.0871	1.0879	1.0904
H5	1.1006	2.0299	2.0485	3.3899		2.2619	4.1206	3.7150	3.8058
H6	2.0263	3.1337	1.0026	2.1318	2.2619		2.3235	2.9101	2.7690
H7	3.3149	3.8356	2.0747	1.0871	4.1206	2.3235		1.7748	1.7765
H8	2.6835	2.6774	2.0836	1.0879	3.7150	2.9101	1.7748		1.7642
H9	2.8378	2.9715	2.1066	1.0904	3.8058	2.7690	1.7765	1.7642

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	121.538	C1	N3	H6	118.316
O2	C1	N3	124.154	O2	C1	H5	122.698
N3	C1	H5	113.148	N3	C4	H7	108.967
N3	C4	H8	109.632	N3	C4	H9	111.345
C4	N3	H6	119.733	H7	C4	H8	109.367
H7	C4	H9	109.333	H8	C4	H9	108.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.156
2	O	-0.354
3	N	-0.135
4	C	-0.139
5	H	0.048
6	H	0.149
7	H	0.081
8	H	0.111
9	H	0.082

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

	x	y	z	Total
	-2.922	2.630	0.035	3.932
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.493	2.688	0.016
y	2.688	-22.088	0.102
z	0.016	0.102	-24.632

Traceless
	x	y	z
x	-2.133	2.688	0.016
y	2.688	2.974	0.102
z	0.016	0.102	-0.841

Polar
3z²-r²	-1.682
x²-y²	-3.405
xy	2.688
xz	0.016
yz	0.102

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

	x	y	z
x	6.444	-0.086	-0.013
y	-0.086	5.417	-0.005
z	-0.013	-0.005	3.754

<r²> (average value of r²) Å²

<r²>	78.049
(<r²>)^1/2	8.835

	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: wB97X-D/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)