CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-400.034139
Energy at 298.15K	-400.046716
HF Energy	-398.779597
Nuclear repulsion energy	399.847384

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=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3559	72.02
2	A	3617	3379	5.77
3	A	3243	3030	16.60
4	A	3222	3011	9.59
5	A	3190	2981	31.15
6	A	3177	2968	23.98
7	A	3162	2955	18.44
8	A	3133	2927	14.84
9	A	3053	2853	60.01
10	A	1843	1722	180.79
11	A	1584	1480	0.91
12	A	1565	1462	5.25
13	A	1543	1442	0.48
14	A	1476	1379	17.65
15	A	1413	1320	19.46
16	A	1399	1308	11.32
17	A	1369	1279	6.72
18	A	1354	1265	2.18
19	A	1348	1259	23.17
20	A	1291	1206	0.43
21	A	1288	1203	4.22
22	A	1252	1169	16.23
23	A	1236	1155	2.91
24	A	1180	1103	176.87
25	A	1173	1096	75.88
26	A	1134	1060	4.54
27	A	1111	1038	8.49
28	A	1026	959	7.12
29	A	995	930	9.89
30	A	963	900	4.31
31	A	945	883	7.71
32	A	929	868	71.24
33	A	870	813	14.17
34	A	802	750	5.97
35	A	766	716	35.44
36	A	691	646	106.18
37	A	632	590	44.20
38	A	601	562	21.73
39	A	517	483	13.33
40	A	510	477	31.99
41	A	371	346	1.96
42	A	273	256	2.64
43	A	188	176	0.49
44	A	58	54	0.15
45	A	38	35	1.35

Unscaled Zero Point Vibrational Energy (zpe) 32668.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 30525.6 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=FULL/6-31G**

A	B	C
0.11702	0.05922	0.04788

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	0.149	0.812
C2	0.912	1.249	0.333
C3	1.983	0.497	-0.485
C4	1.450	-0.932	-0.577
N5	0.732	-1.069	0.685
C6	-1.342	0.174	0.001
O7	-1.893	1.174	-0.417
O8	-1.835	-1.079	-0.160
H9	-0.351	0.300	1.852
H10	1.351	1.759	1.187
H11	0.374	1.987	-0.255
H12	2.936	0.503	0.039
H13	2.136	0.938	-1.468
H14	2.241	-1.677	-0.648
H15	0.804	-1.039	-1.460
H16	0.146	-1.894	0.713
H17	-2.668	-0.979	-0.644

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5361	2.4348	2.3111	1.4523	1.5278	2.4421	2.3758	1.0941	2.1654	2.1669	3.1029	3.2538	3.2721	2.7015	2.0552	3.2029
C2	1.5361		1.5438	2.4241	2.3520	2.5194	2.9041	3.6338	2.1914	1.0871	1.0869	2.1777	2.1997	3.3605	2.9093	3.2577	4.3288
C3	2.4348	1.5438		1.5282	2.3216	3.3764	3.9353	4.1431	3.3093	2.1880	2.2057	1.0877	1.0879	2.1954	2.1684	3.2450	4.8829
C4	2.3111	2.4241	1.5282		1.4586	3.0586	3.9544	3.3144	3.2655	3.2190	3.1283	2.1559	2.1823	1.0890	1.0996	2.0711	4.1193
N5	1.4523	2.3520	2.3216	1.4586		2.5135	3.6246	2.7022	2.1003	2.9384	3.2184	2.7839	3.2615	2.1037	2.1466	1.0124	3.6518
C6	1.5278	2.5194	3.3764	3.0586	2.5135		1.2156	1.3554	2.1037	3.3428	2.5096	4.2915	3.8520	4.0854	2.8655	2.6457	1.8718
O7	2.4421	2.9041	3.9353	3.9544	3.6246	1.2156		2.2681	2.8787	3.6657	2.4132	4.8968	4.1701	5.0273	3.6412	3.8533	2.3003
O8	2.3758	3.6338	4.1431	3.3144	2.7022	1.3554	2.2681		2.8547	4.4738	3.7796	5.0303	4.6415	4.1486	2.9416	2.3128	0.9688
H9	1.0941	2.1914	3.3093	3.2655	2.1003	2.1037	2.8787	2.8547		2.3384	2.7951	3.7600	4.1969	4.1089	3.7546	2.5224	3.6378
H10	2.1654	1.0871	2.1880	3.2190	2.9384	3.3428	3.6657	4.4738	2.3384		1.7574	2.3254	2.8874	3.9955	3.8904	3.8761	5.1967
H11	2.1669	1.0869	2.2057	3.1283	3.2184	2.5096	2.4132	3.7796	2.7951	1.7574		2.9763	2.3826	4.1317	3.2859	4.0072	4.2668
H12	3.1029	2.1777	1.0877	2.1559	2.7839	4.2915	4.8968	5.0303	3.7600	2.3254	2.9763		1.7609	2.3890	3.0288	3.7402	5.8375
H13	3.2538	2.1997	1.0879	2.1823	3.2615	3.8520	4.1701	4.6415	4.1969	2.8874	2.3826	1.7609		2.7427	2.3844	4.0912	5.2381
H14	3.2721	3.3605	2.1954	1.0890	2.1037	4.0854	5.0273	4.1486	4.1089	3.9955	4.1317	2.3890	2.7427		1.7699	2.5080	4.9591
H15	2.7015	2.9093	2.1684	1.0996	2.1466	2.8655	3.6412	2.9416	3.7546	3.8904	3.2859	3.0288	2.3844	1.7699		2.4256	3.5673
H16	2.0552	3.2577	3.2450	2.0711	1.0124	2.6457	3.8533	2.3128	2.5224	3.8761	4.0072	3.7402	4.0912	2.5080	2.4256		3.2550
H17	3.2029	4.3288	4.8829	4.1193	3.6518	1.8718	2.3003	0.9688	3.6378	5.1967	4.2668	5.8375	5.2381	4.9591	3.5673	3.2550

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.471	C1	C2	H10	110.098
C1	C2	H11	110.224	C1	N5	C4	105.115
C1	N5	H16	111.752	C1	C6	O7	125.409
C1	C6	O8	110.829	C2	C1	N5	103.787
C2	C1	C6	110.626	C2	C1	H9	111.748
C2	C3	C4	104.197	C2	C3	H12	110.491
C2	C3	H13	112.251	C3	C2	H10	111.356
C3	C2	H11	112.800	C3	C4	N5	101.999
C3	C4	H14	112.957	C3	C4	H15	110.143
C4	C3	H12	109.859	C4	C3	H13	111.961
C4	N5	H16	112.647	N5	C1	C6	114.983
N5	C1	H9	110.349	N5	C4	H14	110.491
N5	C4	H15	113.345	C6	C1	H9	105.510
C6	O8	H17	106.090	O7	C6	O8	123.726
H10	C2	H11	107.882	H12	C3	H13	108.066
H14	C4	H15	107.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)