CCCBDB calculation results Page

using model chemistry: LSDA/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 LSDA/cc-pVTZ

	hartrees
Energy at 0K	-208.193503
Energy at 298.15K	-208.199629
HF Energy	-208.193503
Nuclear repulsion energy	119.928591

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3464	27.31
2	A'	3043	3010	6.44
3	A'	2952	2920	42.73
4	A'	2807	2776	93.63
5	A'	1800	1781	443.70
6	A'	1475	1459	29.80
7	A'	1424	1409	9.30
8	A'	1387	1372	5.86
9	A'	1324	1309	15.83
10	A'	1278	1264	50.26
11	A'	1154	1142	14.30
12	A'	989	978	44.11
13	A'	611	605	14.98
14	A'	338	335	8.42
15	A"	3013	2980	15.05
16	A"	1404	1389	7.91
17	A"	1101	1089	0.00
18	A"	991	980	2.09
19	A"	634	627	102.77
20	A"	226	224	0.68
21	A"	139	138	0.14

Unscaled Zero Point Vibrational Energy (zpe) 15796.0 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 15623.8 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 LSDA/cc-pVTZ

A	B	C
1.48911	0.14864	0.13872

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	-0.743	0.000
O2	1.395	-1.220	0.000
N3	0.000	0.573	0.000
C4	-1.321	1.110	0.000
H5	-0.654	-1.361	0.000
H6	0.808	1.195	0.000
H7	-2.032	0.271	0.000
H8	-1.523	1.721	0.893
H9	-1.523	1.721	-0.893

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2106	1.3465	2.4508	1.1219	2.0084	2.5267	3.1830	3.1830
O2	1.2106		2.2719	3.5786	2.0541	2.4854	3.7372	4.2384	4.2384
N3	1.3465	2.2719		1.4261	2.0420	1.0193	2.0544	2.1062	2.1062
C4	2.4508	3.5786	1.4261		2.5597	2.1304	1.1000	1.1010	1.1010
H5	1.1219	2.0541	2.0420	2.5597		2.9447	2.1358	3.3247	3.3247
H6	2.0084	2.4854	1.0193	2.1304	2.9447		2.9863	2.5510	2.5510
H7	2.5267	3.7372	2.0544	1.1000	2.1358	2.9863		1.7778	1.7778
H8	3.1830	4.2384	2.1062	1.1010	3.3247	2.5510	1.7778		1.7869
H9	3.1830	4.2384	2.1062	1.1010	3.3247	2.5510	1.7778	1.7869

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	124.219	C1	N3	H6	115.498
O2	C1	N3	125.279	O2	C1	H5	123.406
N3	C1	H5	111.315	N3	C4	H7	108.141
N3	C4	H8	112.272	N3	C4	H9	112.272
C4	N3	H6	120.282	H7	C4	H8	107.744
H7	C4	H9	107.744	H8	C4	H9	108.475

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.077
2	O	-0.281
3	N	-0.079
4	C	-0.220
5	H	0.021
6	H	0.154
7	H	0.102
8	H	0.114
9	H	0.114

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

	x	y	z	Total
	-2.907	2.872	0.000	4.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.577	3.871	0.000
y	3.871	-24.552	0.000
z	0.000	0.000	-24.960

Traceless
	x	y	z
x	-1.821	3.871	0.000
y	3.871	1.217	0.000
z	0.000	0.000	0.604

Polar
3z²-r²	1.209
x²-y²	-2.026
xy	3.871
xz	0.000
yz	0.000

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

	x	y	z
x	6.518	-1.120	0.000
y	-1.120	6.494	0.000
z	0.000	0.000	3.895

<r²> (average value of r²) Å²

<r²>	88.001
(<r²>)^1/2	9.381

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-208.193503
Energy at 298.15K	-208.199629
HF Energy	-208.193503
Nuclear repulsion energy	119.928591

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 LSDA/cc-pVTZ

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

A	B	C
1.48911	0.14864	0.13872

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

Geometric Data calculated at LSDA/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 LSDA/cc-pVTZ

	hartrees
Energy at 0K	-208.195789
Energy at 298.15K	-208.201945
HF Energy	-208.195789
Nuclear repulsion energy	122.374523

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3547	3508	27.53
2	A	3057	3024	0.46
3	A	3027	2994	14.18
4	A	2961	2929	36.02
5	A	2852	2821	106.23
6	A	1782	1763	289.46
7	A	1508	1492	90.76
8	A	1424	1409	9.20
9	A	1417	1402	16.23
10	A	1360	1345	20.21
11	A	1350	1335	7.48
12	A	1202	1189	36.47
13	A	1110	1098	22.00
14	A	1103	1091	0.26
15	A	985	974	28.11
16	A	973	962	0.28
17	A	756	747	0.05
18	A	550	544	43.42
19	A	301	297	57.47
20	A	299	296	16.30
21	A	124	123	0.29

Unscaled Zero Point Vibrational Energy (zpe) 15843.2 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 15670.5 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 LSDA/cc-pVTZ

A	B	C
0.65963	0.21232	0.16572

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.853	0.439	0.005
O2	1.346	-0.673	-0.001
N3	-0.471	0.659	-0.019
C4	-1.391	-0.443	0.004
H5	1.452	1.377	0.015
H6	-0.811	1.613	0.053
H7	-2.398	-0.078	-0.226
H8	-1.087	-1.182	-0.748
H9	-1.395	-0.940	0.985

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2161	1.3426	2.4114	1.1131	2.0366	3.3001	2.6375	2.8139
O2	1.2161		2.2532	2.7472	2.0525	3.1430	3.7981	2.5955	2.9257
N3	1.3426	2.2532		1.4357	2.0531	1.0149	2.0734	2.0738	2.1020
C4	2.4114	2.7472	1.4357		3.3759	2.1369	1.0955	1.0977	1.0997
H5	1.1131	2.0525	2.0531	3.3759		2.2750	4.1229	3.6847	3.7968
H6	2.0366	3.1430	1.0149	2.1369	2.2750		2.3360	2.9205	2.7802
H7	3.3001	3.7981	2.0734	1.0955	4.1229	2.3360		1.7923	1.7933
H8	2.6375	2.5955	2.0738	1.0977	3.6847	2.9205	1.7923		1.7769
H9	2.8139	2.9257	2.1020	1.0997	3.7968	2.7802	1.7933	1.7769

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	120.393	C1	N3	H6	118.853
O2	C1	N3	123.355	O2	C1	H5	123.518
N3	C1	H5	113.122	N3	C4	H7	109.260
N3	C4	H8	109.155	N3	C4	H9	111.310
C4	N3	H6	120.402	H7	C4	H8	109.613
H7	C4	H9	109.552	H8	C4	H9	107.926

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.088
2	O	-0.299
3	N	-0.106
4	C	-0.244
5	H	0.046
6	H	0.156
7	H	0.115
8	H	0.128
9	H	0.115

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

	x	y	z	Total
	-2.899	2.541	-0.001	3.855
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.675	2.354	0.001
y	2.354	-22.429	-0.002
z	0.001	-0.002	-24.980

Traceless
	x	y	z
x	-1.970	2.354	0.001
y	2.354	2.899	-0.002
z	0.001	-0.002	-0.928

Polar
3z²-r²	-1.857
x²-y²	-3.246
xy	2.354
xz	0.001
yz	-0.002

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

	x	y	z
x	6.943	0.044	0.000
y	0.044	5.808	-0.000
z	0.000	-0.000	3.885

<r²> (average value of r²) Å²

<r²>	77.014
(<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: LSDA/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)