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 CID/3-21G

	hartrees
Energy at 0K	-320.487862
Energy at 298.15K	-320.496624
HF Energy	-319.922815
Nuclear repulsion energy	230.549491

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	2989	25.71
2	A'	3166	2950	17.35
3	A'	3151	2935	19.70
4	A'	3134	2920	13.93
5	A'	1647	1535	5.85
6	A'	1628	1517	4.65
7	A'	1618	1508	2.67
8	A'	1539	1433	21.90
9	A'	1528	1424	34.33
10	A'	1475	1374	62.59
11	A'	1420	1322	20.81
12	A'	1208	1125	0.77
13	A'	1086	1012	67.81
14	A'	1052	980	12.48
15	A'	960	894	136.43
16	A'	901	840	252.70
17	A'	653	609	2.00
18	A'	390	363	1.35
19	A'	362	337	0.25
20	A'	153	143	0.21
21	A"	3221	3001	56.97
22	A"	3193	2974	0.23
23	A"	3185	2967	13.37
24	A"	1628	1516	9.17
25	A"	1411	1315	0.14
26	A"	1347	1255	0.12
27	A"	1250	1164	0.79
28	A"	973	907	1.83
29	A"	816	760	2.85
30	A"	247	230	0.00
31	A"	182	170	1.95
32	A"	102	95	1.94
33	A"	4	4	0.52

Unscaled Zero Point Vibrational Energy (zpe) 23919.0 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 22282.9 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 CID/3-21G

A	B	C
0.69688	0.04398	0.04235

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

Geometric Data calculated at CID/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.934	2.242	0.000
C2	-1.523	0.753	0.000
C3	0.000	0.602	0.000
O4	0.261	-0.846	0.000
N5	1.718	-1.054	0.000
O6	1.963	-2.237	0.000
H7	-3.019	2.339	0.000
H8	-1.546	2.749	0.885
H9	-1.546	2.749	-0.885
H10	-1.920	0.248	-0.880
H11	-1.920	0.248	0.880
H12	0.436	1.060	0.888
H13	0.436	1.060	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5440	2.5351	3.7884	4.9194	5.9361	1.0899	1.0914	1.0914	2.1793	2.1793	2.7935	2.7935
C2	1.5440		1.5303	2.3961	3.7110	4.5922	2.1802	2.1833	2.1833	1.0899	1.0899	2.1726	2.1726
C3	2.5351	1.5303		1.4716	2.3868	3.4513	3.4831	2.7896	2.7896	2.1418	2.1418	1.0897	1.0897
O4	3.7884	2.3961	1.4716		1.4714	2.1973	4.5722	4.1199	4.1199	2.5944	2.5944	2.1092	2.1092
N5	4.9194	3.7110	2.3868	1.4714		1.2072	5.8272	5.0896	5.0896	3.9633	3.9633	2.6267	2.6267
O6	5.9361	4.5922	3.4513	2.1973	1.2072		6.7642	6.1605	6.1605	4.6930	4.6930	3.7392	3.7392
H7	1.0899	2.1802	3.4831	4.5722	5.8272	6.7642		1.7671	1.7671	2.5207	2.5207	3.7904	3.7904
H8	1.0914	2.1833	2.7896	4.1199	5.0896	6.1605	1.7671		1.7702	3.0840	2.5289	2.6048	3.1509
H9	1.0914	2.1833	2.7896	4.1199	5.0896	6.1605	1.7671	1.7702		2.5289	3.0840	3.1509	2.6048
H10	2.1793	1.0899	2.1418	2.5944	3.9633	4.6930	2.5207	3.0840	2.5289		1.7604	3.0557	2.4923
H11	2.1793	1.0899	2.1418	2.5944	3.9633	4.6930	2.5207	2.5289	3.0840	1.7604		2.4923	3.0557
H12	2.7935	2.1726	1.0897	2.1092	2.6267	3.7392	3.7904	2.6048	3.1509	3.0557	2.4923		1.7756
H13	2.7935	2.1726	1.0897	2.1092	2.6267	3.7392	3.7904	3.1509	2.6048	2.4923	3.0557	1.7756

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	111.099	C1	C2	H10	110.478
C1	C2	H11	110.478	C2	C1	H7	110.546
C2	C1	H8	110.706	C2	C1	H9	110.706
C2	C3	O4	105.899	C2	C3	H12	110.922
C2	C3	H13	110.922	C3	C2	H10	108.482
C3	C2	H11	108.482	C3	O4	N5	108.388
O4	C3	H12	109.976	O4	C3	H13	109.976
O4	N5	O6	109.846	H7	C1	H8	108.208
H7	C1	H9	108.208	H8	C1	H9	108.376
H10	C2	H11	107.722	H12	C3	H13	109.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-320.489746
Energy at 298.15K	-320.498861
HF Energy	-319.923751
Nuclear repulsion energy	238.861974

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3008	24.86
2	A	3213	2993	30.96
3	A	3203	2984	26.08
4	A	3188	2970	6.16
5	A	3157	2941	23.77
6	A	3148	2933	8.34
7	A	3140	2925	18.98
8	A	1637	1525	9.33
9	A	1627	1515	8.32
10	A	1614	1503	1.69
11	A	1605	1495	3.56
12	A	1539	1434	63.54
13	A	1522	1418	12.02
14	A	1478	1377	30.57
15	A	1467	1367	16.81
16	A	1389	1294	0.36
17	A	1356	1264	5.61
18	A	1253	1167	7.75
19	A	1177	1097	12.21
20	A	1099	1024	40.49
21	A	1029	959	87.72
22	A	997	929	26.90
23	A	893	832	188.51
24	A	887	826	106.10
25	A	834	777	1.43
26	A	621	579	2.30
27	A	473	440	2.85
28	A	375	349	3.00
29	A	286	266	1.15
30	A	266	248	2.85
31	A	160	149	0.36
32	A	115	108	2.07
33	A	51	47	0.38

Unscaled Zero Point Vibrational Energy (zpe) 24012.8 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 22370.3 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 CID/3-21G

A	B	C
0.24576	0.06793	0.05811

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

Geometric Data calculated at CID/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.157	-0.957	0.189
C2	-1.797	0.451	-0.316
C3	-0.448	0.923	0.222
O4	0.546	-0.023	-0.294
N5	1.816	0.221	0.314
O6	2.628	-0.552	-0.143
H7	-3.120	-1.280	-0.210
H8	-2.217	-0.972	1.280
H9	-1.393	-1.668	-0.123
H10	-1.753	0.457	-1.406
H11	-2.559	1.174	-0.013
H12	-0.212	1.932	-0.117
H13	-0.436	0.907	1.312

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5387	2.5410	2.9005	4.1464	4.8132	1.0910	1.0923	1.0890	2.1689	2.1784	3.4960	2.7746
C2	1.5387		1.5271	2.3911	3.6753	4.5404	2.1814	2.1791	2.1661	1.0910	1.0933	2.1780	2.1707
C3	2.5410	1.5271		1.4667	2.3725	3.4307	3.4899	2.8003	2.7797	2.1382	2.1393	1.0902	1.0904
O4	2.9005	2.3911	1.4667		1.4295	2.1528	3.8764	3.3189	2.5488	2.5990	3.3405	2.1049	2.1000
N5	4.1464	3.6753	2.3725	1.4295		1.2106	5.1861	4.3161	3.7502	3.9696	4.4904	2.6886	2.5569
O6	4.8132	4.5404	3.4307	2.1528	1.2106		5.7936	5.0670	4.1729	4.6696	5.4684	3.7733	3.6919
H7	1.0910	2.1814	3.4899	3.8764	5.1861	5.7936		1.7683	1.7716	2.5126	2.5253	4.3335	3.7820
H8	1.0923	2.1791	2.8003	3.3189	4.3161	5.0670	1.7683		1.7690	3.0770	2.5293	3.7956	2.5897
H9	1.0890	2.1661	2.7797	2.5488	3.7502	4.1729	1.7716	1.7690		2.5079	3.0743	3.7888	3.0993
H10	2.1689	1.0910	2.1382	2.5990	3.9696	4.6696	2.5126	3.0770	2.5079		1.7617	2.4925	3.0542
H11	2.1784	1.0933	2.1393	3.3405	4.4904	5.4684	2.5253	2.5293	3.0743	1.7617		2.4685	2.5180
H12	3.4960	2.1780	1.0902	2.1049	2.6886	3.7733	4.3335	3.7956	3.7888	2.4925	2.4685		1.7733
H13	2.7746	2.1707	1.0904	2.1000	2.5569	3.6919	3.7820	2.5897	3.0993	3.0542	2.5180	1.7733

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	111.956	C1	C2	H10	109.965
C1	C2	H11	110.582	C2	C1	H7	110.954
C2	C1	H8	110.689	C2	C1	H9	109.858
C2	C3	O4	105.992	C2	C3	H12	111.549
C2	C3	H13	110.950	C3	C2	H10	108.365
C3	C2	H11	108.316	C3	O4	N5	110.000
O4	C3	H12	109.947	O4	C3	H13	109.539
O4	N5	O6	108.975	H7	C1	H8	108.177
H7	C1	H9	108.712	H8	C1	H9	108.378
H10	C2	H11	107.522	H12	C3	H13	108.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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