CCCBDB calculation results Page

using model chemistry: M06-2X/aug-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 M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.193122
Energy at 298.15K	-209.199128
HF Energy	-209.193122
Nuclear repulsion energy	119.717254

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3626	3466	40.53
2	A'	3135	2996	10.16
3	A'	3050	2915	42.78
4	A'	2994	2862	57.90
5	A'	1821	1741	584.69
6	A'	1540	1472	26.76
7	A'	1496	1429	11.15
8	A'	1472	1407	9.06
9	A'	1402	1340	15.50
10	A'	1312	1254	125.29
11	A'	1182	1129	26.85
12	A'	1021	976	44.57
13	A'	623	595	14.41
14	A'	356	340	8.06
15	A"	3111	2973	16.20
16	A"	1490	1424	6.52
17	A"	1151	1100	0.72
18	A"	1065	1018	1.13
19	A"	606	579	117.47
20	A"	194	186	0.50
21	A"	67	64	0.52

Unscaled Zero Point Vibrational Energy (zpe) 16356.2 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 15631.6 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/aug-cc-pVTZ

A	B	C
1.49920	0.14712	0.13743

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	-0.752	0.000
O2	1.401	-1.219	0.000
N3	0.000	0.570	0.000
C4	-1.336	1.119	0.000
H5	-0.620	-1.380	0.000
H6	0.795	1.190	0.000
H7	-2.049	0.297	0.000
H8	-1.518	1.726	0.887
H9	-1.518	1.726	-0.887

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2077	1.3528	2.4771	1.1034	2.0076	2.5605	3.1916	3.1916
O2	1.2077		2.2721	3.5996	2.0272	2.4843	3.7679	4.2404	4.2404
N3	1.3528	2.2721		1.4445	2.0466	1.0082	2.0670	2.1044	2.1044
C4	2.4771	3.5996	1.4445		2.6002	2.1320	1.0886	1.0900	1.0900
H5	1.1034	2.0272	2.0466	2.6002		2.9343	2.2032	3.3531	3.3531
H6	2.0076	2.4843	1.0082	2.1320	2.9343		2.9808	2.5346	2.5346
H7	2.5605	3.7679	2.0670	1.0886	2.2032	2.9808		1.7639	1.7639
H8	3.1916	4.2404	2.1044	1.0900	3.3531	2.5346	1.7639		1.7738
H9	3.1916	4.2404	2.1044	1.0900	3.3531	2.5346	1.7639	1.7738

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	124.599	C1	N3	H6	115.720
O2	C1	N3	124.991	O2	C1	H5	122.543
N3	C1	H5	112.467	N3	C4	H7	108.561
N3	C4	H8	111.495	N3	C4	H9	111.495
C4	N3	H6	119.681	H7	C4	H8	108.127
H7	C4	H9	108.127	H8	C4	H9	108.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.109
2	O	-0.689
3	N	-0.090
4	C	-0.846
5	H	0.565
6	H	0.241
7	H	0.330
8	H	0.299
9	H	0.299

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

	x	y	z	Total
	-3.270	2.812	0.000	4.313
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.104	4.283	0.000
y	4.283	-24.547	0.000
z	0.000	0.000	-24.997

Traceless
	x	y	z
x	-2.332	4.283	0.000
y	4.283	1.503	0.000
z	0.000	0.000	0.828

Polar
3z²-r²	1.657
x²-y²	-2.557
xy	4.283
xz	0.000
yz	0.000

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

	x	y	z
x	6.584	-1.158	0.000
y	-1.158	6.464	0.000
z	0.000	0.000	4.272

<r²> (average value of r²) Å²

<r²>	88.696
(<r²>)^1/2	9.418

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.193122
Energy at 298.15K	-209.199128
HF Energy	-209.193122
Nuclear repulsion energy	119.717254

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/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/aug-cc-pVTZ

A	B	C
1.49920	0.14712	0.13743

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

Geometric Data calculated at M06-2X/aug-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 M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.195314
Energy at 298.15K	-209.201473
HF Energy	-209.195314
Nuclear repulsion energy	122.260046

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3689	3526	47.60
2	A	3168	3028	9.27
3	A	3125	2987	11.35
4	A	3065	2929	21.25
5	A	3020	2886	78.55
6	A	1805	1726	387.51
7	A	1549	1481	145.82
8	A	1511	1444	23.01
9	A	1490	1424	10.37
10	A	1457	1393	14.54
11	A	1422	1359	5.18
12	A	1247	1192	50.17
13	A	1177	1125	1.83
14	A	1155	1104	0.75
15	A	1055	1008	0.01
16	A	988	944	19.31
17	A	780	745	6.94
18	A	500	477	23.07
19	A	282	269	15.96
20	A	272	260	73.30
21	A	149	142	4.61

Unscaled Zero Point Vibrational Energy (zpe) 16451.6 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 15722.8 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/aug-cc-pVTZ

A	B	C
0.64948	0.21370	0.16575

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.434	0.002
O2	1.355	-0.674	0.001
N3	-0.466	0.660	-0.019
C4	-1.412	-0.439	0.004
H5	1.465	1.352	0.018
H6	-0.791	1.607	0.060
H7	-2.407	-0.055	-0.200
H8	-1.139	-1.166	-0.758
H9	-1.406	-0.941	0.972

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2121	1.3479	2.4357	1.0987	2.0284	3.3120	2.6719	2.8247
O2	1.2121		2.2576	2.7764	2.0291	3.1322	3.8178	2.6524	2.9393
N3	1.3479	2.2576		1.4502	2.0517	1.0039	2.0766	2.0813	2.1051
C4	2.4357	2.7764	1.4502		3.3888	2.1386	1.0865	1.0878	1.0900
H5	1.0987	2.0291	2.0517	3.3888		2.2710	4.1258	3.7041	3.7967
H6	2.0284	3.1322	1.0039	2.1386	2.2710		2.3326	2.9113	2.7753
H7	3.3120	3.8178	2.0766	1.0865	4.1258	2.3326		1.7756	1.7777
H8	2.6719	2.6524	2.0813	1.0878	3.7041	2.9113	1.7756		1.7647
H9	2.8247	2.9393	2.1051	1.0900	3.7967	2.7753	1.7777	1.7647

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	120.984	C1	N3	H6	118.461
O2	C1	N3	123.651	O2	C1	H5	122.753
N3	C1	H5	113.596	N3	C4	H7	109.052
N3	C4	H8	109.351	N3	C4	H9	111.135
C4	N3	H6	120.154	H7	C4	H8	109.501
H7	C4	H9	109.530	H8	C4	H9	108.251

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.195
2	O	-0.668
3	N	-0.031
4	C	-0.841
5	H	0.544
6	H	0.231
7	H	0.328
8	H	0.326
9	H	0.306

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

	x	y	z	Total
	-2.927	2.759	0.020	4.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.376	2.870	0.001
y	2.870	-22.725	0.077
z	0.001	0.077	-25.101

Traceless
	x	y	z
x	-1.463	2.870	0.001
y	2.870	2.514	0.077
z	0.001	0.077	-1.051

Polar
3z²-r²	-2.102
x²-y²	-2.652
xy	2.870
xz	0.001
yz	0.077

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

	x	y	z
x	6.755	-0.115	-0.009
y	-0.115	5.975	-0.009
z	-0.009	-0.009	4.323

<r²> (average value of r²) Å²

<r²>	77.010
(<r²>)^1/2	8.776

	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/aug-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)