CCCBDB calculation results Page

using model chemistry: PBE1PBE/TZVP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at PBE1PBE/TZVP

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/TZVP

	hartrees
Energy at 0K	-323.387911
Energy at 298.15K	-323.396965
HF Energy	-323.387911
Nuclear repulsion energy	242.132610

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 PBE1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3011	23.91
2	A	3129	3003	34.33
3	A	3117	2991	18.99
4	A	3094	2969	11.57
5	A	3059	2935	31.14
6	A	3054	2931	20.73
7	A	3053	2929	8.44
8	A	1793	1720	271.66
9	A	1505	1444	10.14
10	A	1498	1437	10.56
11	A	1486	1426	4.12
12	A	1476	1416	3.16
13	A	1420	1363	8.47
14	A	1404	1348	8.49
15	A	1382	1326	1.13
16	A	1310	1257	4.73
17	A	1295	1243	10.79
18	A	1192	1143	10.59
19	A	1126	1080	9.40
20	A	1104	1060	24.24
21	A	1022	980	7.66
22	A	937	899	110.66
23	A	889	853	1.70
24	A	854	819	380.70
25	A	785	754	27.47
26	A	630	605	33.36
27	A	459	440	6.96
28	A	384	368	2.74
29	A	283	272	1.02
30	A	243	233	0.65
31	A	185	178	0.52
32	A	113	108	1.06
33	A	50	48	0.04

Unscaled Zero Point Vibrational Energy (zpe) 23233.3 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 22294.7 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 PBE1PBE/TZVP

A	B	C
0.26307	0.06706	0.05807

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

Geometric Data calculated at PBE1PBE/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.193	-0.913	0.180
C2	-1.752	0.458	-0.313
C3	-0.405	0.886	0.224
O4	0.577	-0.031	-0.288
N5	1.792	0.202	0.310
O6	2.573	-0.550	-0.141
H7	-3.177	-1.170	-0.217
H8	-2.256	-0.935	1.272
H9	-1.489	-1.686	-0.133
H10	-1.718	0.477	-1.406
H11	-2.477	1.219	-0.007
H12	-0.145	1.895	-0.108
H13	-0.383	0.853	1.316

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5220	2.5367	2.9444	4.1394	4.7903	1.0918	1.0936	1.0910	2.1618	2.1588	3.4870	2.7725
C2	1.5220		1.5117	2.3800	3.6071	4.4442	2.1656	2.1690	2.1671	1.0939	1.0947	2.1654	2.1648
C3	2.5367	1.5117		1.4385	2.3028	3.3267	3.4793	2.8004	2.8138	2.1324	2.1107	1.0929	1.0937
O4	2.9444	2.3800	1.4385		1.3738	2.0676	3.9236	3.3585	2.6516	2.6028	3.3118	2.0652	2.0687
N5	4.1394	3.6071	2.3028	1.3738		1.1744	5.1812	4.3131	3.8106	3.9164	4.3995	2.6067	2.4831
O6	4.7903	4.4442	3.3267	2.0676	1.1744		5.7836	5.0464	4.2177	4.5900	5.3524	3.6566	3.5820
H7	1.0918	2.1656	3.4793	3.9236	5.1812	5.7836		1.7658	1.7666	2.5011	2.4984	4.3125	3.7752
H8	1.0936	2.1690	2.8004	3.3585	4.3131	5.0464	1.7658		1.7678	3.0746	2.5143	3.7903	2.5902
H9	1.0910	2.1671	2.8138	2.6516	3.8106	4.2177	1.7666	1.7678		2.5200	3.0705	3.8247	3.1257
H10	2.1618	1.0939	2.1324	2.6028	3.9164	4.5900	2.5011	3.0746	2.5200		1.7562	2.4842	3.0558
H11	2.1588	1.0947	2.1107	3.3118	4.3995	5.3524	2.4984	2.5143	3.0705	1.7562		2.4296	2.5041
H12	3.4870	2.1654	1.0929	2.0652	2.6067	3.6566	4.3125	3.7903	3.8247	2.4842	2.4296		1.7804
H13	2.7725	2.1648	1.0937	2.0687	2.4831	3.5820	3.7752	2.5902	3.1257	3.0558	2.5041	1.7804

picture of Propyl nitrite state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.478	C1	C2	H10	110.392
C1	C2	H11	110.108	C2	C1	H7	110.825
C2	C1	H8	110.990	C2	C1	H9	110.988
C2	C3	O4	107.526	C2	C3	H12	111.467
C2	C3	H13	111.370	C3	C2	H10	108.791
C3	C2	H11	107.069	C3	O4	N5	109.915
O4	C3	H12	108.575	O4	C3	H13	108.800
O4	N5	O6	108.209	H7	C1	H8	107.806
H7	C1	H9	108.062	H8	C1	H9	108.040
H10	C2	H11	106.732	H12	C3	H13	109.020

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.384
2	C	-0.168
3	C	-0.156
4	O	-0.148
5	N	0.048
6	O	-0.091
7	H	0.133
8	H	0.113
9	H	0.134
10	H	0.126
11	H	0.119
12	H	0.145
13	H	0.127

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

	x	y	z	Total
	2.537	-0.927	0.790	2.814
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.988	0.567	-0.707
y	0.567	-34.946	-0.825
z	-0.707	-0.825	-37.325

Traceless
	x	y	z
x	-2.853	0.567	-0.707
y	0.567	3.210	-0.825
z	-0.707	-0.825	-0.357

Polar
3z²-r²	-0.714
x²-y²	-4.042
xy	0.567
xz	-0.707
yz	-0.825

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

	x	y	z
x	9.762	-1.070	-0.022
y	-1.070	7.356	-0.016
z	-0.022	-0.016	6.483

<r²> (average value of r²) Å²

<r²>	195.510
(<r²>)^1/2	13.982

	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 C3H7ONO (Propyl nitrite)

using model chemistry: PBE1PBE/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇ONO (Propyl nitrite)