CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-322.880325
Energy at 298.15K	-322.889379
HF Energy	-321.845318
Nuclear repulsion energy	241.541899

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 MP2/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3019	23.96
2	A	3174	3009	33.61
3	A	3163	2998	19.78
4	A	3143	2979	10.63
5	A	3095	2934	37.44
6	A	3090	2929	12.53
7	A	3086	2925	16.39
8	A	1631	1546	155.84
9	A	1533	1453	8.28
10	A	1523	1444	6.76
11	A	1512	1433	3.91
12	A	1499	1421	2.38
13	A	1446	1371	9.20
14	A	1429	1354	11.75
15	A	1404	1331	1.11
16	A	1324	1255	6.96
17	A	1312	1244	7.43
18	A	1208	1145	12.73
19	A	1137	1078	7.05
20	A	1108	1050	30.65
21	A	1021	968	13.21
22	A	944	895	49.76
23	A	898	852	2.17
24	A	822	779	231.61
25	A	778	738	241.16
26	A	599	568	108.01
27	A	453	429	28.90
28	A	388	368	2.37
29	A	283	268	2.97
30	A	250	237	0.92
31	A	183	174	0.45
32	A	117	111	1.03
33	A	52	49	0.11

Unscaled Zero Point Vibrational Energy (zpe) 23394.8 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 22175.9 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 MP2/TZVP

A	B	C
0.25461	0.06835	0.05868

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.505	-2.081	0.149
N2	-1.532	0.178	0.419
O3	-2.517	0.472	-0.150
O4	-0.602	-0.474	-0.465
C5	1.793	-0.373	-0.175
H6	1.932	-0.601	-1.233
H7	2.606	-0.861	0.369
C8	0.497	-1.000	0.295
H9	0.319	-0.785	1.352
H10	2.790	1.544	-0.282
H11	1.718	1.371	1.109
H12	1.043	1.629	-0.504
C13	1.838	1.131	0.051

Atom - Atom Distances (Å)

	H1	N2	O3	O4	C5	H6	H7	C8	H9	H10	H11	H12	C13
H1		3.0536	3.9674	2.0459	2.1638	2.4773	2.4398	1.0909	1.7779	4.3061	3.7820	3.8054	3.4788
N2	3.0536		1.1744	1.4391	3.4225	3.9164	4.2672	2.3494	2.2860	4.5866	3.5301	3.0970	3.5215
O3	3.9674	1.1744		2.1588	4.3920	4.7031	5.3190	3.3835	3.4466	5.4150	4.5079	3.7599	4.4085
O4	2.0459	1.4391	2.1588		2.4149	2.6512	3.3378	1.4361	2.0612	3.9508	3.3559	2.6707	2.9657
C5	2.1638	3.4225	4.3920	2.4149		1.0918	1.0936	1.5146	2.1624	2.1626	2.1664	2.1630	1.5213
H6	2.4773	3.9164	4.7031	2.6512	1.0918		1.7581	2.1340	3.0532	2.4981	3.0695	2.5097	2.1586
H7	2.4398	4.2672	5.3190	3.3378	1.0936	1.7581		2.1152	2.4908	2.4978	2.5129	3.0669	2.1585
C8	1.0909	2.3494	3.3835	1.4361	1.5146	2.1340	2.1152		1.0935	3.4725	2.7877	2.8015	2.5293
H9	1.7779	2.2860	3.4466	2.0612	2.1624	3.0532	2.4908	1.0935		3.7683	2.5812	3.1304	2.7699
H10	4.3061	4.5866	5.4150	3.9508	2.1626	2.4981	2.4978	3.4725	3.7683		1.7651	1.7625	1.0898
H11	3.7820	3.5301	4.5079	3.3559	2.1664	3.0695	2.5129	2.7877	2.5812	1.7651		1.7673	1.0916
H12	3.8054	3.0970	3.7599	2.6707	2.1630	2.5097	3.0669	2.8015	3.1304	1.7625	1.7673		1.0895
C13	3.4788	3.5215	4.4085	2.9657	1.5213	2.1586	2.1585	2.5293	2.7699	1.0898	1.0916	1.0895

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	134.601	C1	C2	H10	65.043
C1	C2	H11	69.692	C2	C1	H7	101.346
C2	C1	H8	41.435	C2	C1	H9	48.042
C2	C3	O4	38.492	C2	C3	H12	47.867
C2	C3	H13	35.661	C3	C2	H10	129.875
C3	C2	H11	141.406	C3	O4	N5	147.532
O4	C3	H12	44.067	O4	C3	H13	36.504
O4	N5	O6	90.057	H7	C1	H8	59.913
H7	C1	H9	70.403	H8	C1	H9	35.570
H10	C2	H11	20.240	H12	C3	H13	12.343

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-322.880325
Energy at 298.15K	-322.889379
HF Energy	-321.845315
Nuclear repulsion energy	241.542149

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 MP2/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3019	23.96
2	A	3174	3009	33.61
3	A	3163	2998	19.78
4	A	3143	2979	10.64
5	A	3095	2934	37.42
6	A	3090	2929	12.54
7	A	3086	2925	16.39
8	A	1631	1546	155.88
9	A	1533	1453	8.29
10	A	1523	1444	6.77
11	A	1512	1433	3.90
12	A	1499	1421	2.38
13	A	1446	1371	9.20
14	A	1429	1354	11.75
15	A	1404	1331	1.11
16	A	1324	1255	6.96
17	A	1312	1244	7.42
18	A	1208	1145	12.73
19	A	1137	1078	7.03
20	A	1108	1050	30.64
21	A	1021	968	13.21
22	A	944	895	49.72
23	A	898	852	2.18
24	A	822	779	231.28
25	A	778	738	241.47
26	A	599	568	108.06
27	A	453	429	28.92
28	A	388	368	2.37
29	A	283	268	2.97
30	A	250	237	0.92
31	A	183	174	0.45
32	A	117	111	1.03
33	A	52	49	0.11

Rotational Constants (cm^-1) from geometry optimized at MP2/TZVP

A	B	C
0.25461	0.06835	0.05868

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.174	-0.924	0.182
C2	-1.759	0.456	-0.312
C3	-0.414	0.894	0.221
O4	0.564	-0.031	-0.297
N5	1.785	0.207	0.316
O6	2.586	-0.547	-0.140
H7	-3.159	-1.192	-0.199
H8	-2.218	-0.945	1.273
H9	-1.463	-1.682	-0.144
H10	-1.729	0.479	-1.403
H11	-2.488	1.205	0.007
H12	-0.161	1.902	-0.112
H13	-0.393	0.858	1.313

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5233	2.5305	2.9189	4.1197	4.7856	1.0898	1.0914	1.0887	2.1630	2.1593	3.4821	2.7612
C2	1.5233		1.5117	2.3734	3.6084	4.4630	2.1650	2.1643	2.1647	1.0917	1.0926	2.1648	2.1602
C3	2.5305	1.5117		1.4430	2.3064	3.3484	3.4729	2.7825	2.8055	2.1306	2.1081	1.0910	1.0920
O4	2.9189	2.3734	1.4430		1.3880	2.0933	3.9003	3.3224	2.6184	2.5960	3.3068	2.0725	2.0732
N5	4.1197	3.6084	2.3064	1.3880		1.1914	5.1641	4.2745	3.7862	3.9219	4.3994	2.6154	2.4822
O6	4.7856	4.4630	3.3484	2.0933	1.1914		5.7812	5.0235	4.2054	4.6119	5.3705	3.6801	3.6002
H7	1.0898	2.1650	3.4729	3.9003	5.1641	5.7812		1.7641	1.7655	2.5068	2.4974	4.3091	3.7599
H8	1.0914	2.1643	2.7825	3.3224	4.2745	5.0235	1.7641		1.7663	3.0700	2.5096	3.7756	2.5659
H9	1.0887	2.1647	2.8055	2.6184	3.7862	4.2054	1.7655	1.7663		2.5147	3.0670	3.8132	3.1174
H10	2.1630	1.0917	2.1306	2.5960	3.9219	4.6119	2.5068	3.0700	2.5147		1.7577	2.4804	3.0499
H11	2.1593	1.0926	2.1081	3.3068	4.3994	5.3705	2.4974	2.5096	3.0670	1.7577		2.4328	2.4931
H12	3.4821	2.1648	1.0910	2.0725	2.6154	3.6801	4.3091	3.7756	3.8132	2.4804	2.4328		1.7810
H13	2.7612	2.1602	1.0920	2.0732	2.4822	3.6002	3.7599	2.5659	3.1174	3.0499	2.4931	1.7810

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	112.977	C1	C2	H10	110.531
C1	C2	H11	110.173	C2	C1	H7	110.795
C2	C1	H8	110.646	C2	C1	H9	110.837
C2	C3	O4	106.865	C2	C3	H12	111.537
C2	C3	H13	111.108	C3	C2	H10	108.781
C3	C2	H11	106.985	C3	O4	N5	109.101
O4	C3	H12	108.957	O4	C3	H13	108.953
O4	N5	O6	108.256	H7	C1	H8	107.956
H7	C1	H9	108.275	H8	C1	H9	108.227
H10	C2	H11	107.167	H12	C3	H13	109.341

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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: MP2/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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