CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS Os out of place	¹A^'
1	2	no	CS Os in plane	¹A^'

Conformer 1 (CS Os out of place)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ

	hartrees
Energy at 0K	-244.810484
Energy at 298.15K
HF Energy	-244.572842
Nuclear repulsion energy	124.473133

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=FULLultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3217	3082	1.46	50.10	0.74	0.85
2	A'	3108	2978	1.36	110.60	0.02	0.03
3	A'	1468	1406	11.44	9.59	0.75	0.86
4	A'	1417	1358	74.10	6.20	0.57	0.72
5	A'	1394	1336	19.66	1.12	0.61	0.76
6	A'	1128	1080	1.04	0.55	0.62	0.77
7	A'	932	893	11.69	11.68	0.09	0.17
8	A'	670	642	23.05	7.22	0.50	0.67
9	A'	606	580	5.19	1.54	0.71	0.83
10	A"	3246	3110	0.21	44.89	0.75	0.86
11	A"	1665	1596	192.93	4.88	0.75	0.86
12	A"	1454	1393	30.67	12.79	0.75	0.86
13	A"	1103	1057	7.24	3.97	0.75	0.86
14	A"	480	460	0.39	1.69	0.75	0.86
15	A"	5i	5i	0.09	0.36	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10940.9 cm^-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 10483.6 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 B2PLYP=FULLultrafine/cc-pVDZ

A	B	C
0.40514	0.35188	0.19539

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.322	0.000
N2	-0.012	0.174	0.000
H3	1.054	-1.631	0.000
H4	-0.497	-1.664	0.911
H5	-0.497	-1.664	-0.911
O6	0.001	0.730	-1.094
O7	0.001	0.730	1.094

Atom - Atom Distances (Å)

	C1	N2	H3	H4	H5	O6	O7
C1		1.4961	1.0971	1.0936	1.0936	2.3251	2.3251
N2	1.4961		2.0963	2.1086	2.1086	1.2273	1.2273
H3	1.0971	2.0963		1.7991	1.7991	2.8068	2.8068
H4	1.0936	2.1086	1.7991		1.8226	3.1626	2.4520
H5	1.0936	2.1086	1.7991	1.8226		2.4520	3.1626
O6	2.3251	1.2273	2.8068	3.1626	2.4520		2.1889
O7	2.3251	1.2273	2.8068	2.4520	3.1626	2.1889

picture of Methane, nitro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.895	C1	N2	O7	116.895
N2	C1	H3	106.867	N2	C1	H4	108.009
N2	C1	H5	108.009	H3	C1	H4	110.418
H3	C1	H5	110.418	H4	C1	H5	112.879
O6	N2	O7	126.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.076
2	N	0.199
3	H	0.083
4	H	0.066
5	H	0.066
6	O	-0.245
7	O	-0.245

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

	x	y	z	Total
	0.053	-3.338	0.000	3.338
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.297	-0.119	0.003
y	-0.119	-22.025	0.000
z	0.003	0.000	-26.076

Traceless
	x	y	z
x	2.753	-0.119	0.003
y	-0.119	1.662	0.000
z	0.003	0.000	-4.415

Polar
3z²-r²	-8.831
x²-y²	0.728
xy	-0.119
xz	0.003
yz	0.000

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

	x	y	z
x	2.449	-0.007	-0.001
y	-0.007	3.873	-0.001
z	-0.001	-0.001	4.797

<r²> (average value of r²) Å²

<r²>	64.292
(<r²>)^1/2	8.018

Conformer 2 (CS Os in plane)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ

	hartrees
Energy at 0K	-244.810480
Energy at 298.15K
HF Energy	-244.572841
Nuclear repulsion energy	124.472042

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=FULLultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3246	3110	0.76	43.66	0.75	0.86
2	A'	3109	2979	1.47	110.09	0.01	0.03
3	A'	1665	1596	193.31	4.86	0.75	0.85
4	A'	1455	1394	30.34	11.65	0.75	0.86
5	A'	1417	1358	73.76	6.51	0.57	0.72
6	A'	1393	1335	20.01	1.23	0.61	0.76
7	A'	1102	1056	7.16	4.27	0.69	0.82
8	A'	932	893	11.73	11.54	0.09	0.17
9	A'	666	638	24.47	7.42	0.50	0.67
10	A'	477	457	0.62	1.76	0.75	0.86
11	A"	3216	3081	0.69	51.86	0.75	0.86
12	A"	1467	1406	11.47	10.60	0.75	0.86
13	A"	1127	1080	0.86	0.35	0.75	0.86
14	A"	612	587	3.86	1.34	0.75	0.86
15	A"	12i	12i	0.24	0.23	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10935.9 cm^-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 10478.8 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 B2PLYP=FULLultrafine/cc-pVDZ

A	B	C
0.40545	0.35163	0.19536

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.042	-1.321	0.000
N2	0.000	0.174	0.000
H3	1.088	-1.638	0.000
H4	-0.492	-1.661	0.895
H5	-0.492	-1.661	-0.895
O6	1.071	0.773	0.000
O7	-1.116	0.686	0.000

Atom - Atom Distances (Å)

	C1	N2	H3	H4	H5	O6	O7
C1		1.4963	1.0928	1.0958	1.0958	2.3335	2.3171
N2	1.4963		2.1138	2.1000	2.1000	1.2271	1.2274
H3	1.0928	2.1138		1.8155	1.8155	2.4110	3.2025
H4	1.0958	2.1000	1.8155		1.7899	3.0276	2.5878
H5	1.0958	2.1000	1.8155	1.7899		3.0276	2.5878
O6	2.3335	1.2271	2.4110	3.0276	3.0276		2.1888
O7	2.3171	1.2274	3.2025	2.5878	2.5878	2.1888

picture of Methane, nitro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.588	C1	N2	O7	116.231
N2	C1	H3	108.453	N2	C1	H4	107.215
N2	C1	H5	107.215	H3	C1	H4	112.103
H3	C1	H5	112.103	H4	C1	H5	109.507
O6	N2	O7	126.181

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.076
2	N	0.199
3	H	0.061
4	H	0.077
5	H	0.077
6	O	-0.242
7	O	-0.248

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

	x	y	z	Total
	0.085	-3.336	0.000	3.337
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.068	-0.044	0.003
y	-0.044	-22.025	0.013
z	0.003	0.013	-21.307

Traceless
	x	y	z
x	-4.402	-0.044	0.003
y	-0.044	1.663	0.013
z	0.003	0.013	2.740

Polar
3z²-r²	5.480
x²-y²	-4.043
xy	-0.044
xz	0.003
yz	0.013

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

	x	y	z
x	4.795	0.074	-0.001
y	0.074	3.878	-0.001
z	-0.001	-0.001	2.448

<r²> (average value of r²) Å²

<r²>	64.297
(<r²>)^1/2	8.019

All results from a given calculation for CH₃NO₂ (Methane, nitro-)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS Os out of place)

Conformer 2 (CS Os in plane)

	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 CH3NO2 (Methane, nitro-)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS Os out of place)

Conformer 2 (CS Os in plane)

All results from a given calculation for CH₃NO₂ (Methane, nitro-)