CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/6-31G

	hartrees
Energy at 0K	-208.845240
Energy at 298.15K	-208.851385
HF Energy	-208.701435
Nuclear repulsion energy	117.790567

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3629	22.45
2	A'	3161	3161	20.16
3	A'	3065	3065	51.24
4	A'	3037	3037	79.38
5	A'	1721	1721	342.69
6	A'	1585	1585	15.09
7	A'	1522	1522	8.18
8	A'	1492	1492	3.18
9	A'	1435	1435	24.21
10	A'	1338	1338	90.32
11	A'	1178	1178	41.57
12	A'	1027	1027	42.01
13	A'	604	604	15.41
14	A'	348	348	8.27
15	A"	3132	3132	35.00
16	A"	1549	1549	8.23
17	A"	1183	1183	1.70
18	A"	1043	1043	0.73
19	A"	700	700	195.47
20	A"	211	211	0.44
21	A"	121	121	0.06

Unscaled Zero Point Vibrational Energy (zpe) 16541.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16541.4 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 B2PLYP/6-31G

A	B	C
1.47170	0.14200	0.13276

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	-0.762	0.000
O2	1.423	-1.256	0.000
N3	0.000	0.579	0.000
C4	-1.347	1.149	0.000
H5	-0.634	-1.384	0.000
H6	0.798	1.200	0.000
H7	-2.073	0.333	0.000
H8	-1.521	1.762	0.890
H9	-1.521	1.762	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2508	1.3690	2.5061	1.1002	2.0314	2.5901	3.2228	3.2228
O2	1.2508		2.3224	3.6685	2.0610	2.5347	3.8405	4.3093	4.3093
N3	1.3690	2.3224		1.4623	2.0627	1.0116	2.0879	2.1226	2.1226
C4	2.5061	3.6685	1.4623		2.6316	2.1455	1.0933	1.0947	1.0947
H5	1.1002	2.0610	2.0627	2.6316		2.9545	2.2402	3.3876	3.3876
H6	2.0314	2.5347	1.0116	2.1455	2.9545		2.9999	2.5472	2.5472
H7	2.5901	3.8405	2.0879	1.0933	2.2402	2.9999		1.7721	1.7721
H8	3.2228	4.3093	2.1226	1.0947	3.3876	2.5472	1.7721		1.7806
H9	3.2228	4.3093	2.1226	1.0947	3.3876	2.5472	1.7721	1.7806

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	124.501	C1	N3	H6	116.341
O2	C1	N3	124.803	O2	C1	H5	122.345
N3	C1	H5	112.852	N3	C4	H7	108.710
N3	C4	H8	111.414	N3	C4	H9	111.414
C4	N3	H6	119.157	H7	C4	H8	108.179
H7	C4	H9	108.179	H8	C4	H9	108.837

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.372
2	O	-0.457
3	N	-0.622
4	C	-0.236
5	H	0.114
6	H	0.335
7	H	0.164
8	H	0.164
9	H	0.164

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

	x	y	z	Total
	-3.293	2.980	0.000	4.441
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.853	4.337	0.000
y	4.337	-24.726	0.000
z	0.000	0.000	-25.003

Traceless
	x	y	z
x	-1.988	4.337	0.000
y	4.337	1.202	0.000
z	0.000	0.000	0.786

Polar
3z²-r²	1.573
x²-y²	-2.126
xy	4.337
xz	0.000
yz	0.000

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

	x	y	z
x	5.413	-1.202	0.000
y	-1.202	5.488	0.000
z	0.000	0.000	2.711

<r²> (average value of r²) Å²

<r²>	91.085
(<r²>)^1/2	9.544

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-208.845240
Energy at 298.15K	-208.851385
HF Energy	-208.701435
Nuclear repulsion energy	117.790567

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 B2PLYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G

A	B	C
1.47170	0.14200	0.13276

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

Geometric Data calculated at B2PLYP/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 B2PLYP/6-31G

	hartrees
Energy at 0K	-208.847086
Energy at 298.15K	-208.853270
HF Energy	-208.703234
Nuclear repulsion energy	120.057352

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3658	3658	23.01
2	A	3194	3194	1.41
3	A	3139	3139	36.55
4	A	3073	3073	31.74
5	A	3053	3053	114.06
6	A	1700	1700	203.32
7	A	1595	1595	66.76
8	A	1567	1567	11.03
9	A	1547	1547	63.29
10	A	1495	1495	31.26
11	A	1432	1432	21.51
12	A	1244	1244	71.67
13	A	1191	1191	34.64
14	A	1189	1189	2.40
15	A	1025	1025	1.50
16	A	962	962	13.17
17	A	773	773	0.47
18	A	591	591	124.06
19	A	345	345	62.97
20	A	305	305	14.46
21	A	73	73	0.73

Unscaled Zero Point Vibrational Energy (zpe) 16575.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16575.1 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 B2PLYP/6-31G

A	B	C
0.64188	0.20137	0.15788

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	0.451	0.000
O2	1.406	-0.677	0.001
N3	-0.485	0.664	-0.012
C4	-1.438	-0.452	0.003
H5	1.451	1.384	0.008
H6	-0.828	1.610	0.049
H7	-2.437	-0.074	-0.219
H8	-1.157	-1.188	-0.754
H9	-1.453	-0.957	0.974

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2497	1.3690	2.4752	1.1010	2.0543	3.3528	2.7114	2.8832
O2	1.2497		2.3181	2.8523	2.0612	3.1973	3.8960	2.7203	3.0327
N3	1.3690	2.3181		1.4672	2.0663	1.0084	2.0970	2.1050	2.1303
C4	2.4752	2.8523	1.4672		3.4231	2.1510	1.0912	1.0923	1.0952
H5	1.1010	2.0612	2.0663	3.4231		2.2910	4.1592	3.7416	3.8535
H6	2.0543	3.1973	1.0084	2.1510	2.2910		2.3451	2.9299	2.7997
H7	3.3528	3.8960	2.0970	1.0912	4.1592	2.3451		1.7790	1.7812
H8	2.7114	2.7203	2.1050	1.0923	3.7416	2.9299	1.7790		1.7685
H9	2.8832	3.0327	2.1303	1.0952	3.8535	2.7997	1.7812	1.7685

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	121.514	C1	N3	H6	118.769
O2	C1	N3	124.494	O2	C1	H5	122.401
N3	C1	H5	113.105	N3	C4	H7	109.225
N3	C4	H8	109.793	N3	C4	H9	111.659
C4	N3	H6	119.504	H7	C4	H8	109.122
H7	C4	H9	109.108	H8	C4	H9	107.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.366
2	O	-0.458
3	N	-0.627
4	C	-0.245
5	H	0.122
6	H	0.325
7	H	0.157
8	H	0.204
9	H	0.157

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

	x	y	z	Total
	-3.105	2.742	0.000	4.142
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.931	3.005	-0.000
y	3.005	-22.311	0.000
z	-0.000	0.000	-25.029

Traceless
	x	y	z
x	-2.261	3.005	-0.000
y	3.005	3.169	0.000
z	-0.000	0.000	-0.908

Polar
3z²-r²	-1.816
x²-y²	-3.620
xy	3.005
xz	-0.000
yz	0.000

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

	x	y	z
x	5.844	-0.315	0.000
y	-0.315	4.796	0.000
z	0.000	0.000	2.704

<r²> (average value of r²) Å²

<r²>	79.817
(<r²>)^1/2	8.934

	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: B2PLYP/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)