CCCBDB calculation results Page

using model chemistry: B1B95/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 B1B95/cc-pVTZ

	hartrees
Energy at 0K	-209.185892
Energy at 298.15K	-209.192000
HF Energy	-209.185892
Nuclear repulsion energy	120.012183

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 B1B95/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3485	27.80
2	A'	3141	3006	14.58
3	A'	3048	2917	52.25
4	A'	2948	2821	87.47
5	A'	1832	1753	501.13
6	A'	1539	1473	21.02
7	A'	1493	1429	8.26
8	A'	1468	1405	7.71
9	A'	1402	1342	13.10
10	A'	1315	1258	104.28
11	A'	1179	1128	26.21
12	A'	1020	976	42.38
13	A'	619	593	14.08
14	A'	346	331	8.16
15	A"	3104	2971	26.47
16	A"	1485	1421	5.69
17	A"	1152	1103	0.35
18	A"	1048	1003	0.98
19	A"	627	600	108.70
20	A"	210	201	0.49
21	A"	113	108	0.33

Unscaled Zero Point Vibrational Energy (zpe) 16363.9 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 15661.9 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 B1B95/cc-pVTZ

A	B	C
1.50748	0.14791	0.13818

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	-0.749	0.000
O2	1.396	-1.219	0.000
N3	0.000	0.570	0.000
C4	-1.329	1.116	0.000
H5	-0.628	-1.370	0.000
H6	0.792	1.189	0.000
H7	-2.041	0.295	0.000
H8	-1.516	1.724	0.885
H9	-1.516	1.724	-0.885

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2062	1.3493	2.4669	1.1044	2.0034	2.5504	3.1844	3.1844
O2	1.2062		2.2694	3.5891	2.0298	2.4835	3.7565	4.2335	4.2335
N3	1.3493	2.2694		1.4369	2.0385	1.0054	2.0598	2.1003	2.1003
C4	2.4669	3.5891	1.4369		2.5828	2.1218	1.0872	1.0893	1.0893
H5	1.1044	2.0298	2.0385	2.5828		2.9264	2.1838	3.3374	3.3374
H6	2.0034	2.4835	1.0054	2.1218	2.9264		2.9708	2.5283	2.5283
H7	2.5504	3.7565	2.0598	1.0872	2.1838	2.9708		1.7604	1.7604
H8	3.1844	4.2335	2.1003	1.0893	3.3374	2.5283	1.7604		1.7697
H9	3.1844	4.2335	2.1003	1.0893	3.3374	2.5283	1.7604	1.7697

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	124.574	C1	N3	H6	115.836
O2	C1	N3	125.166	O2	C1	H5	122.860
N3	C1	H5	111.974	N3	C4	H7	108.593
N3	C4	H8	111.760	N3	C4	H9	111.760
C4	N3	H6	119.590	H7	C4	H8	107.971
H7	C4	H9	107.971	H8	C4	H9	108.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.129
2	O	-0.337
3	N	-0.108
4	C	-0.224
5	H	0.041
6	H	0.164
7	H	0.108
8	H	0.113
9	H	0.113

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

	x	y	z	Total
	-3.035	2.786	0.000	4.120
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.431	4.022	0.000
y	4.022	-24.260	0.000
z	0.000	0.000	-24.599

Traceless
	x	y	z
x	-2.001	4.022	0.000
y	4.022	1.255	0.000
z	0.000	0.000	0.746

Polar
3z²-r²	1.492
x²-y²	-2.171
xy	4.022
xz	0.000
yz	0.000

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

	x	y	z
x	6.101	-1.089	0.000
y	-1.089	6.078	0.000
z	0.000	0.000	3.738

<r²> (average value of r²) Å²

<r²>	88.032
(<r²>)^1/2	9.383

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-209.185892
Energy at 298.15K	-209.192000
HF Energy	-209.185892
Nuclear repulsion energy	120.012183

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 B1B95/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/cc-pVTZ

A	B	C
1.50748	0.14791	0.13818

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

Geometric Data calculated at B1B95/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 B1B95/cc-pVTZ

	hartrees
Energy at 0K	-209.187593
Energy at 298.15K	-209.193709
HF Energy	-209.187593
Nuclear repulsion energy	122.201590

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 B1B95/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3680	3522	28.30
2	A	3175	3039	0.54
3	A	3114	2981	26.79
4	A	3057	2926	43.95
5	A	2968	2840	111.48
6	A	1819	1741	347.58
7	A	1568	1500	104.38
8	A	1502	1437	6.80
9	A	1496	1432	30.18
10	A	1447	1385	17.07
11	A	1424	1363	3.71
12	A	1236	1183	73.73
13	A	1166	1116	19.82
14	A	1154	1105	0.81
15	A	1031	987	0.01
16	A	980	938	21.17
17	A	775	741	0.89
18	A	545	522	40.47
19	A	315	301	13.59
20	A	275	264	65.37
21	A	84	80	0.09

Unscaled Zero Point Vibrational Energy (zpe) 16404.9 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 15701.1 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 B1B95/cc-pVTZ

A	B	C
0.67257	0.20733	0.16334

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	0.433	0.004
O2	1.359	-0.670	-0.000
N3	-0.467	0.656	-0.020
C4	-1.410	-0.438	0.005
H5	1.452	1.358	0.018
H6	-0.794	1.599	0.057
H7	-2.402	-0.056	-0.212
H8	-1.134	-1.171	-0.747
H9	-1.419	-0.933	0.974

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2109	1.3448	2.4306	1.0989	2.0235	3.3045	2.6662	2.8276
O2	1.2109		2.2568	2.7792	2.0297	3.1284	3.8171	2.6506	2.9555
N3	1.3448	2.2568		1.4446	2.0442	1.0014	2.0706	2.0764	2.1021
C4	2.4306	2.7792	1.4446		3.3794	2.1293	1.0850	1.0859	1.0885
H5	1.0989	2.0297	2.0442	3.3794		2.2594	4.1120	3.6974	3.7955
H6	2.0235	3.1284	1.0014	2.1293	2.2594		2.3235	2.9049	2.7652
H7	3.3045	3.8171	2.0706	1.0850	4.1120	2.3235		1.7716	1.7736
H8	2.6662	2.6506	2.0764	1.0859	3.6974	2.9049	1.7716		1.7607
H9	2.8276	2.9555	2.1021	1.0885	3.7955	2.7652	1.7736	1.7607

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	121.197	C1	N3	H6	118.444
O2	C1	N3	123.935	O2	C1	H5	122.901
N3	C1	H5	113.162	N3	C4	H7	109.054
N3	C4	H8	109.466	N3	C4	H9	111.395
C4	N3	H6	119.951	H7	C4	H8	109.388
H7	C4	H9	109.372	H8	C4	H9	108.139

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.139
2	O	-0.352
3	N	-0.133
4	C	-0.242
5	H	0.059
6	H	0.165
7	H	0.112
8	H	0.140
9	H	0.112

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

	x	y	z	Total
	-2.896	2.585	0.000	3.882
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.504	2.593	0.000
y	2.593	-22.131	0.000
z	0.000	0.000	-24.627

Traceless
	x	y	z
x	-2.125	2.593	0.000
y	2.593	2.935	0.000
z	0.000	0.000	-0.810

Polar
3z²-r²	-1.619
x²-y²	-3.373
xy	2.593
xz	0.000
yz	0.000

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

	x	y	z
x	6.512	-0.041	0.000
y	-0.041	5.436	0.000
z	0.000	0.000	3.733

<r²> (average value of r²) Å²

<r²>	77.600
(<r²>)^1/2	8.809

	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: B1B95/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)