CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G**

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 HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-208.985370
Energy at 298.15K	-208.991451
HF Energy	-208.985370
Nuclear repulsion energy	119.453189

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3492	28.21
2	A'	3156	3012	14.68
3	A'	3053	2914	52.88
4	A'	2959	2824	92.45
5	A'	1861	1776	456.03
6	A'	1547	1476	23.31
7	A'	1502	1434	13.82
8	A'	1476	1409	6.24
9	A'	1407	1342	13.84
10	A'	1318	1258	90.06
11	A'	1186	1132	24.96
12	A'	1026	979	44.96
13	A'	621	592	16.01
14	A'	346	330	8.52
15	A"	3119	2976	29.50
16	A"	1492	1424	6.37
17	A"	1154	1101	0.20
18	A"	1049	1001	0.11
19	A"	628	599	135.07
20	A"	209	199	1.28
21	A"	107	102	0.90

Unscaled Zero Point Vibrational Energy (zpe) 16436.8 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 15685.6 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 HSEh1PBE/6-31G**

A	B	C
1.49798	0.14648	0.13689

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	-0.757	0.000
O2	1.397	-1.232	0.000
N3	0.000	0.570	0.000
C4	-1.325	1.132	0.000
H5	-0.642	-1.374	0.000
H6	0.802	1.183	0.000
H7	-2.053	0.317	0.000
H8	-1.508	1.746	0.889
H9	-1.508	1.746	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2136	1.3558	2.4792	1.1103	2.0086	2.5685	3.2016	3.2016
O2	1.2136		2.2799	3.6056	2.0444	2.4870	3.7818	4.2538	4.2538
N3	1.3558	2.2799		1.4395	2.0474	1.0098	2.0685	2.1088	2.1088
C4	2.4792	3.6056	1.4395		2.5981	2.1279	1.0933	1.0956	1.0956
H5	1.1103	2.0444	2.0474	2.5981		2.9370	2.2023	3.3577	3.3577
H6	2.0086	2.4870	1.0098	2.1279	2.9370		2.9838	2.5385	2.5385
H7	2.5685	3.7818	2.0685	1.0933	2.2023	2.9838		1.7692	1.7692
H8	3.2016	4.2538	2.1088	1.0956	3.3577	2.5385	1.7692		1.7787
H9	3.2016	4.2538	2.1088	1.0956	3.3577	2.5385	1.7692	1.7787

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	124.945	C1	N3	H6	115.453
O2	C1	N3	124.985	O2	C1	H5	123.154
N3	C1	H5	111.861	N3	C4	H7	108.740
N3	C4	H8	111.856	N3	C4	H9	111.856
C4	N3	H6	119.602	H7	C4	H8	107.852
H7	C4	H9	107.852	H8	C4	H9	108.529

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.406
2	O	-0.477
3	N	-0.508
4	C	-0.242
5	H	0.080
6	H	0.290
7	H	0.152
8	H	0.150
9	H	0.150

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

	x	y	z	Total
	-2.914	2.768	0.000	4.019
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.865	3.911	0.000
y	3.911	-24.012	0.000
z	0.000	0.000	-24.451

Traceless
	x	y	z
x	-1.634	3.911	0.000
y	3.911	1.146	0.000
z	0.000	0.000	0.488

Polar
3z²-r²	0.975
x²-y²	-1.853
xy	3.911
xz	0.000
yz	0.000

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

	x	y	z
x	5.464	-1.053	0.000
y	-1.053	5.561	0.000
z	0.000	0.000	3.013

<r²> (average value of r²) Å²

<r²>	88.521
(<r²>)^1/2	9.409

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-208.985370
Energy at 298.15K	-208.991451
HF Energy	-208.985370
Nuclear repulsion energy	119.453189

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 HSEh1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G**

A	B	C
1.49798	0.14648	0.13689

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-208.987131
Energy at 298.15K	-208.993241
HF Energy	-208.987131
Nuclear repulsion energy	121.731980

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3522	27.54
2	A	3190	3044	0.53
3	A	3128	2985	29.59
4	A	3061	2921	43.60
5	A	2983	2846	117.21
6	A	1846	1762	316.04
7	A	1577	1505	101.80
8	A	1511	1442	8.27
9	A	1504	1436	34.69
10	A	1445	1379	21.87
11	A	1433	1368	0.95
12	A	1244	1187	67.31
13	A	1165	1112	22.66
14	A	1158	1106	0.51
15	A	1031	984	0.68
16	A	993	948	20.39
17	A	779	743	0.46
18	A	545	520	50.72
19	A	305	291	14.50
20	A	279	267	79.44
21	A	92	88	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16480.0 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 15726.9 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 HSEh1PBE/6-31G**

A	B	C
0.66410	0.20667	0.16247

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.860	0.436	0.004
O2	1.366	-0.671	-0.000
N3	-0.473	0.659	-0.020
C4	-1.411	-0.442	0.005
H5	1.452	1.370	0.018
H6	-0.807	1.605	0.057
H7	-2.411	-0.066	-0.218
H8	-1.126	-1.180	-0.749
H9	-1.421	-0.939	0.980

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2176	1.3510	2.4350	1.1058	2.0362	3.3162	2.6688	2.8371
O2	1.2176		2.2693	2.7868	2.0430	3.1473	3.8312	2.6516	2.9672
N3	1.3510	2.2693		1.4471	2.0518	1.0065	2.0787	2.0828	2.1109
C4	2.4350	2.7868	1.4471		3.3884	2.1354	1.0909	1.0921	1.0950
H5	1.1058	2.0430	2.0518	3.3884		2.2709	4.1274	3.7060	3.8099
H6	2.0362	3.1473	1.0065	2.1354	2.2709		2.3325	2.9164	2.7759
H7	3.3162	3.8312	2.0787	1.0909	4.1274	2.3325		1.7809	1.7825
H8	2.6688	2.6516	2.0828	1.0921	3.7060	2.9164	1.7809		1.7703
H9	2.8371	2.9672	2.1109	1.0950	3.8099	2.7759	1.7825	1.7703

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	120.935	C1	N3	H6	118.748
O2	C1	N3	124.048	O2	C1	H5	123.058
N3	C1	H5	112.891	N3	C4	H7	109.167
N3	C4	H8	109.426	N3	C4	H9	111.524
C4	N3	H6	119.910	H7	C4	H8	109.333
H7	C4	H9	109.271	H8	C4	H9	108.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.398
2	O	-0.475
3	N	-0.519
4	C	-0.248
5	H	0.088
6	H	0.283
7	H	0.144
8	H	0.186
9	H	0.144

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

	x	y	z	Total
	-2.846	2.545	0.000	3.818
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.151	2.448	0.000
y	2.448	-21.702	0.000
z	0.000	0.000	-24.469

Traceless
	x	y	z
x	-2.066	2.448	0.000
y	2.448	3.109	0.000
z	0.000	0.000	-1.043

Polar
3z²-r²	-2.086
x²-y²	-3.450
xy	2.448
xz	0.000
yz	0.000

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

	x	y	z
x	5.932	-0.093	0.000
y	-0.093	4.867	0.000
z	0.000	0.000	2.999

<r²> (average value of r²) Å²

<r²>	77.747
(<r²>)^1/2	8.817

	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: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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