CCCBDB calculation results Page

using model chemistry: M06-2X/6-311G**

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 M06-2X/6-311G**

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-323.581589
Energy at 298.15K	-323.590754
HF Energy	-323.581589
Nuclear repulsion energy	244.527440

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 M06-2X/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3136	20.12
2	A	3134	3134	19.68
3	A	3127	3127	23.65
4	A	3098	3098	8.24
5	A	3073	3073	18.63
6	A	3056	3056	22.04
7	A	3051	3051	9.42
8	A	1837	1837	241.78
9	A	1520	1520	12.53
10	A	1507	1507	8.73
11	A	1497	1497	4.43
12	A	1484	1484	2.39
13	A	1428	1428	8.19
14	A	1416	1416	8.52
15	A	1382	1382	0.32
16	A	1316	1316	19.29
17	A	1301	1301	2.59
18	A	1196	1196	10.24
19	A	1136	1136	50.00
20	A	1114	1114	15.16
21	A	1027	1027	5.82
22	A	949	949	226.55
23	A	893	893	42.66
24	A	885	885	203.35
25	A	793	793	7.15
26	A	655	655	12.42
27	A	468	468	5.33
28	A	397	397	2.35
29	A	293	293	0.83
30	A	273	273	0.39
31	A	185	185	0.61
32	A	101	101	1.04
33	A	64	64	0.06

Unscaled Zero Point Vibrational Energy (zpe) 23394.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23394.3 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 M06-2X/6-311G**

A	B	C
0.24286	0.07364	0.06149

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.156	-0.925	0.183
C2	-1.749	0.459	-0.315
C3	-0.403	0.899	0.223
O4	0.569	-0.029	-0.284
N5	1.779	0.208	0.310
O6	2.542	-0.555	-0.145
H7	-3.132	-1.209	-0.213
H8	-2.216	-0.944	1.274
H9	-1.429	-1.675	-0.131
H10	-1.710	0.474	-1.407
H11	-2.486	1.208	-0.010
H12	-0.139	1.904	-0.114
H13	-0.379	0.867	1.316

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5262	2.5299	2.9065	4.0971	4.7235	1.0909	1.0930	1.0906	2.1645	2.1666	3.4869	2.7664
C2	1.5262		1.5146	2.3692	3.5921	4.4122	2.1697	2.1705	2.1655	1.0931	1.0940	2.1725	2.1683
C3	2.5299	1.5146		1.4361	2.2909	3.3047	3.4759	2.7903	2.7926	2.1317	2.1189	1.0923	1.0936
O4	2.9065	2.3692	1.4361		1.3684	2.0461	3.8857	3.3194	2.5928	2.5901	3.3076	2.0649	2.0640
N5	4.0971	3.5921	2.2909	1.3684		1.1706	5.1385	4.2678	3.7452	3.8977	4.3931	2.5951	2.4710
O6	4.7235	4.4122	3.3047	2.0461	1.1706		5.7117	4.9795	4.1248	4.5524	5.3298	3.6374	3.5622
H7	1.0909	2.1697	3.4759	3.8857	5.1385	5.7117		1.7664	1.7680	2.5071	2.5099	4.3198	3.7718
H8	1.0930	2.1705	2.7903	3.3194	4.2678	4.9795	1.7664		1.7680	3.0751	2.5203	3.7881	2.5797
H9	1.0906	2.1655	2.7926	2.5928	3.7452	4.1248	1.7680	1.7680		2.5151	3.0726	3.8035	3.1071
H10	2.1645	1.0931	2.1317	2.5901	3.8977	4.5524	2.5071	3.0751	2.5151		1.7588	2.4865	3.0559
H11	2.1666	1.0940	2.1189	3.3076	4.3931	5.3298	2.5099	2.5203	3.0726	1.7588		2.4510	2.5127
H12	3.4869	2.1725	1.0923	2.0649	2.5951	3.6374	4.3198	3.7881	3.8035	2.4865	2.4510		1.7822
H13	2.7664	2.1683	1.0936	2.0640	2.4710	3.5622	3.7718	2.5797	3.1071	3.0559	2.5127	1.7822

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	112.612	C1	C2	H10	110.364
C1	C2	H11	110.476	C2	C1	H7	110.910
C2	C1	H8	110.850	C2	C1	H9	110.592
C2	C3	O4	106.797	C2	C3	H12	111.879
C2	C3	H13	111.460	C3	C2	H10	108.583
C3	C2	H11	107.547	C3	O4	N5	109.523
O4	C3	H12	108.751	O4	C3	H13	108.602
O4	N5	O6	107.128	H7	C1	H8	107.971
H7	C1	H9	108.281	H8	C1	H9	108.131
H10	C2	H11	107.057	H12	C3	H13	109.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.403
2	C	-0.292
3	C	-0.105
4	O	-0.290
5	N	0.230
6	O	-0.193
7	H	0.147
8	H	0.141
9	H	0.145
10	H	0.159
11	H	0.148
12	H	0.162
13	H	0.151

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

	x	y	z	Total
	2.456	-0.835	0.819	2.720
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.753	0.383	-0.835
y	0.383	-35.152	-1.095
z	-0.835	-1.095	-37.105

Traceless
	x	y	z
x	-2.625	0.383	-0.835
y	0.383	2.777	-1.095
z	-0.835	-1.095	-0.152

Polar
3z²-r²	-0.304
x²-y²	-3.601
xy	0.383
xz	-0.835
yz	-1.095

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

	x	y	z
x	8.820	-1.043	0.045
y	-1.043	6.940	-0.044
z	0.045	-0.044	5.924

<r²> (average value of r²) Å²

<r²>	186.302
(<r²>)^1/2	13.649

	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: M06-2X/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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