CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-319.454532
Energy at 298.15K
HF Energy	-319.454532
Nuclear repulsion energy	226.260978

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3109	1.18
2	A'	3347	2987	2.13
3	A'	3314	2958	1.92
4	A'	3282	2929	5.38
5	A'	1694	1512	3.14
6	A'	1670	1490	0.56
7	A'	1650	1473	0.27
8	A'	1638	1461	35.92
9	A'	1579	1409	0.29
10	A'	1512	1349	9.04
11	A'	1407	1256	46.91
12	A'	1231	1098	1.13
13	A'	1135	1013	4.72
14	A'	1119	999	4.21
15	A'	1066	951	191.11
16	A'	979	873	3.29
17	A'	619	552	0.15
18	A'	389	347	1.09
19	A'	354	316	0.24
20	A'	152	136	0.19
21	A"	3483	3108	2.58
22	A"	3452	3081	0.96
23	A"	3391	3026	4.33
24	A"	1688	1506	4.45
25	A"	1408	1257	0.04
26	A"	1343	1198	0.43
27	A"	1215	1084	0.81
28	A"	960	857	1.69
29	A"	803	717	4.04
30	A"	231	206	0.01
31	A"	194	173	0.90
32	A"	84	75	0.36
33	A"	31i	28i	0.02

Unscaled Zero Point Vibrational Energy (zpe) 24920.7 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 22239.2 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 B3LYP/STO-3G

A	B	C
0.66279	0.04268	0.04104

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.922	2.305	0.000
C2	-1.547	0.795	0.000
C3	0.000	0.587	0.000
O4	0.246	-0.886	0.000
N5	1.735	-1.052	0.000
O6	1.973	-2.302	0.000
H7	-3.016	2.424	0.000
H8	-1.518	2.806	0.893
H9	-1.518	2.806	-0.893
H10	-1.973	0.302	-0.891
H11	-1.973	0.302	0.891
H12	0.456	1.052	0.900
H13	0.456	1.052	-0.900

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5555	2.5776	3.8576	4.9633	6.0325	1.1005	1.1008	1.1008	2.1923	2.1923	2.8350	2.8350
C2	1.5555		1.5606	2.4576	3.7652	4.6883	2.1936	2.2007	2.2007	1.1038	1.1038	2.2110	2.2110
C3	2.5776	1.5606		1.4937	2.3862	3.4983	3.5313	2.8333	2.8333	2.1834	2.1834	1.1113	1.1113
O4	3.8576	2.4576	1.4937		1.4981	2.2334	4.6472	4.1886	4.1886	2.6699	2.6699	2.1473	2.1473
N5	4.9633	3.7652	2.3862	1.4981		1.2726	5.8862	5.1246	5.1246	4.0462	4.0462	2.6207	2.6207
O6	6.0325	4.6883	3.4983	2.2334	1.2726		6.8721	6.2514	6.2514	4.8111	4.8111	3.7890	3.7890
H7	1.1005	2.1936	3.5313	4.6472	5.8862	6.8721		1.7851	1.7851	2.5267	2.5267	3.8407	3.8407
H8	1.1008	2.2007	2.8333	4.1886	5.1246	6.2514	1.7851		1.7855	3.1080	2.5452	2.6416	3.1928
H9	1.1008	2.2007	2.8333	4.1886	5.1246	6.2514	1.7851	1.7855		2.5452	3.1080	3.1928	2.6416
H10	2.1923	1.1038	2.1834	2.6699	4.0462	4.8111	2.5267	3.1080	2.5452		1.7818	3.1100	2.5423
H11	2.1923	1.1038	2.1834	2.6699	4.0462	4.8111	2.5267	2.5452	3.1080	1.7818		2.5423	3.1100
H12	2.8350	2.2110	1.1113	2.1473	2.6207	3.7890	3.8407	2.6416	3.1928	3.1100	2.5423		1.8010
H13	2.8350	2.2110	1.1113	2.1473	2.6207	3.7890	3.8407	3.1928	2.6416	2.5423	3.1100	1.8010

picture of Propyl nitrite state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.624	C1	C2	H10	109.893
C1	C2	H11	109.893	C2	C1	H7	110.188
C2	C1	H8	110.724	C2	C1	H9	110.724
C2	C3	O4	107.132	C2	C3	H12	110.563
C2	C3	H13	110.563	C3	C2	H10	108.853
C3	C2	H11	108.853	C3	O4	N5	105.799
O4	C3	H12	110.172	O4	C3	H13	110.172
O4	N5	O6	107.149	H7	C1	H8	108.368
H7	C1	H9	108.368	H8	C1	H9	108.391
H10	C2	H11	107.628	H12	C3	H13	108.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	C	-0.132
3	C	-0.047
4	O	-0.114
5	N	0.036
6	O	-0.080
7	H	0.079
8	H	0.075
9	H	0.075
10	H	0.080
11	H	0.080
12	H	0.083
13	H	0.083

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

	x	y	z	Total
	-1.168	1.725	0.000	2.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.993	1.117	0.000
y	1.117	-35.350	0.000
z	0.000	0.000	-31.899

Traceless
	x	y	z
x	-1.369	1.117	0.000
y	1.117	-1.903	0.000
z	0.000	0.000	3.272

Polar
3z²-r²	6.544
x²-y²	0.357
xy	1.117
xz	0.000
yz	0.000

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

	x	y	z
x	4.759	-1.895	0.000
y	-1.895	5.103	0.000
z	0.000	0.000	2.734

<r²> (average value of r²) Å²

<r²>	255.366
(<r²>)^1/2	15.980

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-319.455200
Energy at 298.15K	-319.463746
HF Energy	-319.455200
Nuclear repulsion energy	233.763360

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3484	3109	1.59
2	A	3483	3108	1.63
3	A	3446	3075	0.82
4	A	3406	3039	1.07
5	A	3340	2981	1.94
6	A	3314	2958	1.75
7	A	3290	2936	5.01
8	A	1691	1509	3.12
9	A	1685	1504	4.21
10	A	1656	1478	1.23
11	A	1645	1468	35.35
12	A	1621	1447	2.76
13	A	1576	1406	0.85
14	A	1500	1338	2.50
15	A	1471	1312	33.59
16	A	1391	1241	0.77
17	A	1339	1195	9.57
18	A	1246	1112	12.55
19	A	1192	1064	7.52
20	A	1149	1025	11.07
21	A	1067	952	77.66
22	A	1051	938	66.71
23	A	970	866	19.14
24	A	918	819	6.07
25	A	838	748	5.10
26	A	597	533	1.03
27	A	456	407	1.26
28	A	363	324	2.00
29	A	279	249	0.24
30	A	216	192	0.55
31	A	169	151	0.03
32	A	89	79	0.20
33	A	35	32	0.02

Unscaled Zero Point Vibrational Energy (zpe) 24985.4 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 22297.0 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 B3LYP/STO-3G

A	B	C
0.23694	0.06475	0.05563

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.264	-0.934	0.199
C2	-1.828	0.462	-0.324
C3	-0.433	0.904	0.215
O4	0.574	-0.057	-0.309
N5	1.861	0.249	0.336
O6	2.703	-0.569	-0.145
H7	-3.256	-1.202	-0.195
H8	-2.319	-0.941	1.299
H9	-1.547	-1.708	-0.115
H10	-1.799	0.460	-1.428
H11	-2.567	1.226	-0.020
H12	-0.187	1.933	-0.132
H13	-0.417	0.899	1.327

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5534	2.5952	3.0136	4.2936	4.9923	1.1008	1.1012	1.1009	2.1928	2.1923	3.5562	2.8365
C2	1.5534		1.5599	2.4573	3.7536	4.6502	2.1965	2.2007	2.1977	1.1044	1.1050	2.2124	2.2156
C3	2.5952	1.5599		1.4869	2.3884	3.4830	3.5465	2.8530	2.8589	2.1825	2.1707	1.1132	1.1127
O4	3.0136	2.4573	1.4869		1.4717	2.1960	3.9995	3.4256	2.6944	2.6742	3.4043	2.1376	2.1385
N5	4.2936	3.7536	2.3884	1.4717		1.2685	5.3456	4.4515	3.9554	4.0685	4.5478	2.6924	2.5682
O6	4.9923	4.6502	3.4830	2.1960	1.2685		5.9932	5.2385	4.3996	4.7932	5.5680	3.8224	3.7494
H7	1.1008	2.1965	3.5465	3.9995	5.3456	5.9932		1.7829	1.7850	2.5311	2.5298	4.3879	3.8462
H8	1.1012	2.2007	2.8530	3.4256	4.4515	5.2385	1.7829		1.7846	3.1097	2.5493	3.8543	2.6465
H9	1.1009	2.1977	2.8589	2.6944	3.9554	4.3996	1.7850	1.7846		2.5469	3.1074	3.8865	3.1865
H10	2.1928	1.1044	2.1825	2.6742	4.0685	4.7932	2.5311	3.1097	2.5469		1.7764	2.5391	3.1136
H11	2.1923	1.1050	2.1707	3.4043	4.5478	5.5680	2.5298	2.5493	3.1074	1.7764		2.4849	2.5579
H12	3.5562	2.2124	1.1132	2.1376	2.6924	3.8224	4.3879	3.8543	3.8865	2.5391	2.4849		1.8037
H13	2.8365	2.2156	1.1127	2.1385	2.5682	3.7494	3.8462	2.6465	3.1865	3.1136	2.5579	1.8037

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	112.940	C1	C2	H10	110.043
C1	C2	H11	109.971	C2	C1	H7	110.536
C2	C1	H8	110.848	C2	C1	H9	110.629
C2	C3	O4	107.488	C2	C3	H12	110.604
C2	C3	H13	110.879	C3	C2	H10	108.798
C3	C2	H11	107.863	C3	O4	N5	107.661
O4	C3	H12	109.759	O4	C3	H13	109.858
O4	N5	O6	106.291	H7	C1	H8	108.127
H7	C1	H9	108.336	H8	C1	H9	108.272
H10	C2	H11	107.030	H12	C3	H13	108.251

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.219
2	C	-0.132
3	C	-0.050
4	O	-0.114
5	N	0.038
6	O	-0.082
7	H	0.077
8	H	0.075
9	H	0.078
10	H	0.078
11	H	0.077
12	H	0.083
13	H	0.092

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

	x	y	z	Total
	1.782	-0.665	0.406	1.945
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.925	0.356	-0.233
y	0.356	-32.069	-0.723
z	-0.233	-0.723	-33.841

Traceless
	x	y	z
x	-1.970	0.356	-0.233
y	0.356	2.314	-0.723
z	-0.233	-0.723	-0.344

Polar
3z²-r²	-0.688
x²-y²	-2.856
xy	0.356
xz	-0.233
yz	-0.723

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

	x	y	z
x	5.763	-1.190	0.041
y	-1.190	3.598	0.000
z	0.041	0.000	2.947

<r²> (average value of r²) Å²

<r²>	201.117
(<r²>)^1/2	14.182

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

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: B3LYP/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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