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 CCSD/6-31G*

	hartrees
Energy at 0K	-322.698024
Energy at 298.15K
HF Energy	-321.734213
Nuclear repulsion energy	233.866460

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	2977	27.15
2	A'	3085	2913	28.29
3	A'	3074	2903	28.14
4	A'	3069	2898	9.15
5	A'	1755	1657	155.21
6	A'	1573	1486	11.24
7	A'	1559	1472	2.77
8	A'	1547	1461	2.05
9	A'	1472	1390	0.76
10	A'	1464	1383	27.52
11	A'	1368	1292	11.91
12	A'	1194	1128	4.42
13	A'	1113	1051	38.49
14	A'	1081	1021	10.90
15	A'	962	909	204.44
16	A'	909	858	283.70
17	A'	687	649	9.72
18	A'	406	383	0.38
19	A'	361	341	0.48
20	A'	160	151	0.38
21	A"	3147	2972	69.25
22	A"	3129	2955	3.84
23	A"	3114	2940	3.49
24	A"	1552	1466	7.62
25	A"	1352	1276	0.00
26	A"	1301	1229	0.14
27	A"	1222	1154	1.05
28	A"	923	872	1.35
29	A"	780	737	1.52
30	A"	242	229	0.02
31	A"	206	195	0.99
32	A"	103	97	1.71
33	A"	27i	25i	0.14

Unscaled Zero Point Vibrational Energy (zpe) 23518.8 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 22208.8 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 CCSD/6-31G*

A	B	C
0.71605	0.04527	0.04362

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

Geometric Data calculated at CCSD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.953	2.181	0.000
C2	-1.513	0.715	0.000
C3	0.000	0.585	0.000
O4	0.300	-0.829	0.000
N5	1.694	-1.009	0.000
O6	1.961	-2.169	0.000
H7	-3.046	2.258	0.000
H8	-1.579	2.707	0.887
H9	-1.579	2.707	-0.887
H10	-1.911	0.196	-0.882
H11	-1.911	0.196	0.882
H12	0.440	1.051	0.891
H13	0.440	1.051	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5300	2.5219	3.7596	4.8450	5.8513	1.0957	1.0974	1.0974	2.1717	2.1717	2.7923	2.7923
C2	1.5300		1.5186	2.3817	3.6410	4.5151	2.1752	2.1817	2.1817	1.0975	1.0975	2.1730	2.1730
C3	2.5219	1.5186		1.4457	2.3261	3.3809	3.4754	2.7902	2.7902	2.1399	2.1399	1.0978	1.0978
O4	3.7596	2.3817	1.4457		1.4052	2.1338	4.5530	4.1019	4.1019	2.5917	2.5917	2.0854	2.0854
N5	4.8450	3.6410	2.3261	1.4052		1.1903	5.7570	5.0312	5.0312	3.9017	3.9017	2.5712	2.5712
O6	5.8513	4.5151	3.3809	2.1338	1.1903		6.6836	6.0909	6.0909	4.6218	4.6218	3.6711	3.6711
H7	1.0957	2.1752	3.4754	4.5530	5.7570	6.6836		1.7719	1.7719	2.5136	2.5136	3.7954	3.7954
H8	1.0974	2.1817	2.7902	4.1019	5.0312	6.0909	1.7719		1.7746	3.0892	2.5327	2.6117	3.1598
H9	1.0974	2.1817	2.7902	4.1019	5.0312	6.0909	1.7719	1.7746		2.5327	3.0892	3.1598	2.6117
H10	2.1717	1.0975	2.1399	2.5917	3.9017	4.6218	2.5136	3.0892	2.5327		1.7631	3.0660	2.5015
H11	2.1717	1.0975	2.1399	2.5917	3.9017	4.6218	2.5136	2.5327	3.0892	1.7631		2.5015	3.0660
H12	2.7923	2.1730	1.0978	2.0854	2.5712	3.6711	3.7954	2.6117	3.1598	3.0660	2.5015		1.7824
H13	2.7923	2.1730	1.0978	2.0854	2.5712	3.6711	3.7954	3.1598	2.6117	2.5015	3.0660	1.7824

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	111.629	C1	C2	H10	110.400
C1	C2	H11	110.400	C2	C1	H7	110.793
C2	C1	H8	111.205	C2	C1	H9	111.205
C2	C3	O4	106.898	C2	C3	H12	111.290
C2	C3	H13	111.290	C3	C2	H10	108.698
C3	C2	H11	108.698	C3	O4	N5	109.352
O4	C3	H12	109.392	O4	C3	H13	109.392
O4	N5	O6	110.325	H7	C1	H8	107.789
H7	C1	H9	107.789	H8	C1	H9	107.906
H10	C2	H11	106.875	H12	C3	H13	108.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-322.699631
Energy at 298.15K	-322.708735
HF Energy	-321.733901
Nuclear repulsion energy	241.528973

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	2983	27.93
2	A	3147	2972	39.34
3	A	3142	2967	18.03
4	A	3112	2939	15.48
5	A	3087	2915	24.33
6	A	3073	2902	16.22
7	A	3068	2897	20.33
8	A	1761	1663	166.08
9	A	1559	1472	8.75
10	A	1554	1467	6.97
11	A	1542	1456	2.25
12	A	1536	1451	1.55
13	A	1473	1391	5.29
14	A	1446	1365	14.58
15	A	1423	1343	4.54
16	A	1338	1263	3.08
17	A	1323	1249	10.57
18	A	1226	1158	10.93
19	A	1151	1086	11.59
20	A	1126	1063	36.64
21	A	1033	976	16.07
22	A	963	910	122.55
23	A	903	852	7.77
24	A	888	839	293.11
25	A	808	763	8.14
26	A	638	603	10.16
27	A	469	443	4.23
28	A	394	372	2.61
29	A	291	275	0.69
30	A	254	240	1.04
31	A	178	168	0.32
32	A	112	106	1.04
33	A	56	53	0.07

Unscaled Zero Point Vibrational Energy (zpe) 23616.5 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 22301.0 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 CCSD/6-31G*

A	B	C
0.24851	0.06950	0.05916

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

Geometric Data calculated at CCSD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.182	-0.925	0.186
C2	-1.758	0.458	-0.315
C3	-0.407	0.900	0.221
O4	0.571	-0.033	-0.291
N5	1.793	0.214	0.316
O6	2.574	-0.560	-0.143
H7	-3.167	-1.197	-0.210
H8	-2.242	-0.942	1.282
H9	-1.464	-1.689	-0.128
H10	-1.722	0.470	-1.413
H11	-2.496	1.215	-0.012
H12	-0.147	1.910	-0.119
H13	-0.382	0.877	1.318

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5302	2.5457	2.9322	4.1365	4.7807	1.0964	1.0978	1.0949	2.1706	2.1712	3.5031	2.7866
C2	1.5302		1.5196	2.3803	3.6149	4.4533	2.1759	2.1778	2.1753	1.0979	1.0993	2.1785	2.1761
C3	2.5457	1.5196		1.4452	2.3059	3.3389	3.4933	2.8082	2.8182	2.1406	2.1253	1.0971	1.0975
O4	2.9322	2.3803	1.4452		1.3870	2.0764	3.9156	3.3484	2.6281	2.6015	3.3224	2.0788	2.0798
N5	4.1365	3.6149	2.3059	1.3870		1.1921	5.1836	4.3068	3.7978	3.9254	4.4159	2.6126	2.4844
O6	4.7807	4.4533	3.3389	2.0764	1.1921		5.7764	5.0367	4.1921	4.5964	5.3728	3.6746	3.5969
H7	1.0964	2.1759	3.4933	3.9156	5.1836	5.7764		1.7739	1.7752	2.5128	2.5113	4.3346	3.7936
H8	1.0978	2.1778	2.8082	3.3484	4.3068	5.0367	1.7739		1.7753	3.0859	2.5275	3.8062	2.6015
H9	1.0949	2.1753	2.8182	2.6281	3.7978	4.1921	1.7752	1.7753		2.5262	3.0841	3.8329	3.1374
H10	2.1706	1.0979	2.1406	2.6015	3.9254	4.5964	2.5128	3.0859	2.5262		1.7644	2.4959	3.0683
H11	2.1712	1.0993	2.1253	3.3224	4.4159	5.3728	2.5113	2.5275	3.0841	1.7644		2.4525	2.5199
H12	3.5031	2.1785	1.0971	2.0788	2.6126	3.6746	4.3346	3.8062	3.8329	2.4959	2.4525		1.7853
H13	2.7866	2.1761	1.0975	2.0798	2.4844	3.5969	3.7936	2.6015	3.1374	3.0683	2.5199	1.7853

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	113.173	C1	C2	H10	110.280
C1	C2	H11	110.249	C2	C1	H7	110.797
C2	C1	H8	110.862	C2	C1	H9	110.837
C2	C3	O4	106.779	C2	C3	H12	111.704
C2	C3	H13	111.487	C3	C2	H10	108.657
C3	C2	H11	107.406	C3	O4	N5	108.990
O4	C3	H12	108.934	O4	C3	H13	108.991
O4	N5	O6	106.991	H7	C1	H8	107.890
H7	C1	H9	108.216	H8	C1	H9	108.124
H10	C2	H11	106.836	H12	C3	H13	108.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD/6-31G*

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: CCSD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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