CCCBDB calculation results Page

using model chemistry: M06-2X/6-311G**

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 M06-2X/6-311G**

	hartrees
Energy at 0K	-209.164534
Energy at 298.15K	-209.170531
HF Energy	-209.164534
Nuclear repulsion energy	119.569146

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 M06-2X/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3647	3647	36.87
2	A'	3134	3134	13.08
3	A'	3044	3044	43.69
4	A'	2985	2985	74.79
5	A'	1859	1859	535.60
6	A'	1545	1545	30.77
7	A'	1503	1503	10.17
8	A'	1476	1476	7.10
9	A'	1411	1411	16.36
10	A'	1311	1311	117.28
11	A'	1185	1185	28.09
12	A'	1024	1024	49.84
13	A'	625	625	15.34
14	A'	357	357	8.17
15	A"	3107	3107	22.32
16	A"	1491	1491	7.54
17	A"	1150	1150	0.46
18	A"	1068	1068	0.31
19	A"	618	618	132.74
20	A"	194	194	1.05
21	A"	58	58	0.90

Unscaled Zero Point Vibrational Energy (zpe) 16395.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16395.6 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 M06-2X/6-311G**

A	B	C
1.49485	0.14668	0.13704

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.290	-0.755	0.000
O2	1.401	-1.221	0.000
N3	0.000	0.572	0.000
C4	-1.337	1.122	0.000
H5	-0.624	-1.379	0.000
H6	0.797	1.192	0.000
H7	-2.051	0.297	0.000
H8	-1.522	1.729	0.889
H9	-1.522	1.729	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2050	1.3579	2.4839	1.1066	2.0121	2.5659	3.2001	3.2001
O2	1.2050		2.2752	3.6038	2.0312	2.4879	3.7706	4.2467	4.2467
N3	1.3579	2.2752		1.4461	2.0482	1.0098	2.0691	2.1084	2.1084
C4	2.4839	3.6038	1.4461		2.6008	2.1351	1.0909	1.0922	1.0922
H5	1.1066	2.0312	2.0482	2.6008		2.9378	2.2008	3.3549	3.3549
H6	2.0121	2.4879	1.0098	2.1351	2.9378		2.9849	2.5403	2.5403
H7	2.5659	3.7706	2.0691	1.0909	2.2008	2.9849		1.7667	1.7667
H8	3.2001	4.2467	2.1084	1.0922	3.3549	2.5403	1.7667		1.7784
H9	3.2001	4.2467	2.1084	1.0922	3.3549	2.5403	1.7667	1.7784

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	124.682	C1	N3	H6	115.604
O2	C1	N3	125.075	O2	C1	H5	122.907
N3	C1	H5	112.018	N3	C4	H7	108.479
N3	C4	H8	111.565	N3	C4	H9	111.565
C4	N3	H6	119.714	H7	C4	H8	108.051
H7	C4	H9	108.051	H8	C4	H9	109.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.307
2	O	-0.391
3	N	-0.447
4	C	-0.224
5	H	0.073
6	H	0.250
7	H	0.135
8	H	0.149
9	H	0.149

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

	x	y	z	Total
	-3.097	2.705	0.000	4.111
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.386	4.024	0.000
y	4.024	-24.250	0.000
z	0.000	0.000	-24.785

Traceless
	x	y	z
x	-1.868	4.024	0.000
y	4.024	1.336	0.000
z	0.000	0.000	0.532

Polar
3z²-r²	1.065
x²-y²	-2.136
xy	4.024
xz	0.000
yz	0.000

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

	x	y	z
x	5.619	-1.040	0.000
y	-1.040	5.593	0.000
z	0.000	0.000	3.276

<r²> (average value of r²) Å²

<r²>	88.656
(<r²>)^1/2	9.416

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-209.164534
Energy at 298.15K	-209.170531
HF Energy	-209.164534
Nuclear repulsion energy	119.569146

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 M06-2X/6-311G**

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G**

A	B	C
1.49485	0.14668	0.13704

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-209.166828
Energy at 298.15K	-209.172984
HF Energy	-209.166828
Nuclear repulsion energy	121.818261

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 M06-2X/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3690	39.59
2	A	3174	3174	0.28
3	A	3129	3129	24.53
4	A	3065	3065	35.48
5	A	3006	3006	97.48
6	A	1840	1840	375.60
7	A	1573	1573	130.64
8	A	1514	1514	9.08
9	A	1505	1505	35.52
10	A	1455	1455	20.38
11	A	1431	1431	3.04
12	A	1238	1238	81.50
13	A	1173	1173	18.80
14	A	1159	1159	0.69
15	A	1045	1045	0.33
16	A	985	985	25.10
17	A	783	783	1.63
18	A	557	557	53.29
19	A	319	319	13.74
20	A	285	285	77.23
21	A	89	89	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16508.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16508.0 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 M06-2X/6-311G**

A	B	C
0.66490	0.20666	0.16251

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.864	0.433	0.003
O2	1.352	-0.674	0.000
N3	-0.467	0.664	-0.020
C4	-1.410	-0.441	0.005
H5	1.469	1.353	0.018
H6	-0.797	1.611	0.059
H7	-2.408	-0.063	-0.210
H8	-1.127	-1.172	-0.753
H9	-1.410	-0.939	0.977

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2105	1.3511	2.4353	1.1016	2.0367	3.3155	2.6663	2.8286
O2	1.2105		2.2592	2.7719	2.0312	3.1380	3.8153	2.6388	2.9420
N3	1.3511	2.2592		1.4522	2.0555	1.0059	2.0808	2.0840	2.1101
C4	2.4353	2.7719	1.4522		3.3917	2.1423	1.0886	1.0900	1.0925
H5	1.1016	2.0312	2.0555	3.3917		2.2804	4.1334	3.7026	3.8030
H6	2.0367	3.1380	1.0059	2.1423	2.2804		2.3392	2.9179	2.7790
H7	3.3155	3.8153	2.0808	1.0886	4.1334	2.3392		1.7785	1.7811
H8	2.6663	2.6388	2.0840	1.0900	3.7026	2.9179	1.7785		1.7680
H9	2.8286	2.9420	2.1101	1.0925	3.8030	2.7790	1.7811	1.7680

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	120.576	C1	N3	H6	118.829
O2	C1	N3	123.661	O2	C1	H5	122.855
N3	C1	H5	113.482	N3	C4	H7	109.123
N3	C4	H8	109.297	N3	C4	H9	111.253
C4	N3	H6	120.180	H7	C4	H8	109.443
H7	C4	H9	109.492	H8	C4	H9	108.210

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.301
2	O	-0.398
3	N	-0.455
4	C	-0.243
5	H	0.089
6	H	0.246
7	H	0.146
8	H	0.169
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
	-2.825	2.637	0.000	3.864
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.426	2.771	0.000
y	2.771	-22.094	0.001
z	0.000	0.001	-24.812

Traceless
	x	y	z
x	-1.973	2.771	0.000
y	2.771	3.025	0.001
z	0.000	0.001	-1.052

Polar
3z²-r²	-2.103
x²-y²	-3.332
xy	2.771
xz	0.000
yz	0.001

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

	x	y	z
x	5.949	-0.123	0.000
y	-0.123	4.989	0.000
z	0.000	0.000	3.265

<r²> (average value of r²) Å²

<r²>	77.943
(<r²>)^1/2	8.829

	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: M06-2X/6-311G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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