CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-400.161335
Energy at 298.15K	-400.173836
HF Energy	-398.865993
Nuclear repulsion energy	399.971622

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3622	76.19
2	A	3576	3398	6.85
3	A	3190	3031	16.44
4	A	3166	3008	12.57
5	A	3137	2981	29.45
6	A	3126	2970	26.35
7	A	3110	2955	21.88
8	A	3090	2937	15.36
9	A	3007	2857	62.89
10	A	1831	1740	194.82
11	A	1548	1470	0.52
12	A	1526	1450	7.90
13	A	1503	1428	0.73
14	A	1454	1381	17.18
15	A	1392	1323	21.77
16	A	1382	1313	8.58
17	A	1338	1271	7.57
18	A	1330	1264	6.57
19	A	1325	1259	2.16
20	A	1274	1210	2.36
21	A	1264	1201	3.42
22	A	1230	1169	13.04
23	A	1220	1159	6.09
24	A	1174	1115	249.42
25	A	1157	1099	12.93
26	A	1115	1059	2.52
27	A	1096	1041	7.63
28	A	1014	964	5.27
29	A	983	934	10.61
30	A	950	902	7.09
31	A	931	885	8.22
32	A	919	873	67.94
33	A	858	816	7.53
34	A	789	749	14.55
35	A	763	725	29.71
36	A	680	646	82.29
37	A	630	599	49.37
38	A	597	567	25.62
39	A	516	491	16.40
40	A	503	478	27.24
41	A	368	350	2.11
42	A	269	256	2.20
43	A	180	171	0.52
44	A	50	47	0.53
45	A	28	26	0.78

Unscaled Zero Point Vibrational Energy (zpe) 32198.9 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 30595.4 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 MP2/6-311G**

A	B	C
0.11528	0.05978	0.04854

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	0.152	0.813
C2	0.917	1.253	0.332
C3	1.987	0.494	-0.491
C4	1.445	-0.938	-0.575
N5	0.730	-1.071	0.692
C6	-1.347	0.176	0.001
O7	-1.890	1.170	-0.417
O8	-1.835	-1.074	-0.163
H9	-0.353	0.309	1.856
H10	1.363	1.763	1.189
H11	0.378	1.995	-0.259
H12	2.946	0.498	0.034
H13	2.136	0.934	-1.480
H14	2.238	-1.688	-0.650
H15	0.788	-1.043	-1.457
H16	0.140	-1.894	0.722
H17	-2.665	-0.963	-0.643

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5413	2.4414	2.3122	1.4544	1.5313	2.4373	2.3765	1.0977	2.1747	2.1749	3.1134	3.2619	3.2791	2.6979	2.0567	3.1956
C2	1.5413		1.5494	2.4305	2.3593	2.5286	2.9064	3.6379	2.1964	1.0921	1.0914	2.1861	2.2074	3.3710	2.9140	3.2654	4.3239
C3	2.4414	1.5494		1.5339	2.3299	3.3850	3.9369	4.1444	3.3191	2.1960	2.2132	1.0928	1.0929	2.2023	2.1758	3.2539	4.8778
C4	2.3122	2.4305	1.5339		1.4612	3.0606	3.9492	3.3086	3.2708	3.2277	3.1379	2.1647	2.1915	1.0937	1.1046	2.0738	4.1109
N5	1.4544	2.3593	2.3299	1.4612		2.5186	3.6216	2.7038	2.1047	2.9460	3.2297	2.7936	3.2733	2.1108	2.1499	1.0136	3.6499
C6	1.5313	2.5286	3.3850	3.0606	2.5186		1.2077	1.3519	2.1085	3.3574	2.5206	4.3049	3.8597	4.0922	2.8577	2.6482	1.8578
O7	2.4373	2.9064	3.9369	3.9492	3.6216	1.2077		2.2589	2.8757	3.6760	2.4189	4.9037	4.1711	5.0265	3.6266	3.8478	2.2810
O8	2.3765	3.6379	4.1444	3.3086	2.7038	1.3519	2.2589		2.8613	4.4838	3.7852	5.0366	4.6406	4.1475	2.9246	2.3141	0.9653
H9	1.0977	2.1964	3.3191	3.2708	2.1047	2.1085	2.8757	2.8613		2.3457	2.8023	3.7732	4.2085	4.1204	3.7553	2.5262	3.6348
H10	2.1747	1.0921	2.1960	3.2277	2.9460	3.3574	3.6760	4.4838	2.3457		1.7670	2.3331	2.8995	4.0074	3.8994	3.8847	5.1977
H11	2.1749	1.0914	2.2132	3.1379	3.2297	2.5206	2.4189	3.7852	2.8023	1.7670		2.9876	2.3887	4.1451	3.2914	4.0186	4.2617
H12	3.1134	2.1861	1.0928	2.1647	2.7936	4.3049	4.9037	5.0366	3.7732	2.3331	2.9876		1.7714	2.3972	3.0418	3.7510	5.8377
H13	3.2619	2.2074	1.0929	2.1915	3.2733	3.8597	4.1711	4.6406	4.2085	2.8995	2.3887	1.7714		2.7527	2.3932	4.1029	5.2299
H14	3.2791	3.3710	2.2023	1.0937	2.1108	4.0922	5.0265	4.1475	4.1204	4.0074	4.1451	2.3972	2.7527		1.7805	2.5152	4.9563
H15	2.6979	2.9140	2.1758	1.1046	2.1499	2.8577	3.6266	2.9246	3.7553	3.8994	3.2914	3.0418	2.3932	1.7805		2.4273	3.5485
H16	2.0567	3.2654	3.2539	2.0738	1.0136	2.6482	3.8478	2.3141	2.5262	3.8847	4.0186	3.7510	4.1029	2.5152	2.4273		3.2553
H17	3.1956	4.3239	4.8778	4.1109	3.6499	1.8578	2.2810	0.9653	3.6348	5.1977	4.2617	5.8377	5.2299	4.9563	3.5485	3.2553

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.356	C1	C2	H10	110.174
C1	C2	H11	110.233	C1	N5	C4	104.942
C1	N5	H16	111.641	C1	C6	O7	125.297
C1	C6	O8	110.875	C2	C1	N5	103.876
C2	C1	C6	110.760	C2	C1	H9	111.563
C2	C3	C4	104.050	C2	C3	H12	110.468
C2	C3	H13	112.163	C3	C2	H10	111.297
C3	C2	H11	112.723	C3	C4	N5	102.109
C3	C4	H14	112.816	C3	C4	H15	110.039
C4	C3	H12	109.855	C4	C3	H13	111.994
C4	N5	H16	112.592	N5	C1	C6	115.008
N5	C1	H9	110.333	N5	C4	H14	110.593
N5	C4	H15	113.106	C6	C1	H9	105.453
C6	O8	H17	105.373	O7	C6	O8	123.807
H10	C2	H11	108.041	H12	C3	H13	108.282
H14	C4	H15	108.184

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2/6-311G**

States and conformations

	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 C5H9NO2 (Proline)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)