CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-399.382221
Energy at 298.15K	-399.394587
HF Energy	-398.569356
Nuclear repulsion energy	391.508279

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3438	41.28
2	A	3561	3407	5.32
3	A	3164	3027	26.30
4	A	3141	3005	16.44
5	A	3126	2991	24.90
6	A	3106	2972	28.07
7	A	3088	2954	23.58
8	A	3075	2942	13.38
9	A	2976	2848	70.78
10	A	1696	1623	127.43
11	A	1595	1526	1.79
12	A	1583	1514	8.47
13	A	1566	1498	1.10
14	A	1493	1429	13.03
15	A	1409	1348	10.39
16	A	1387	1327	2.05
17	A	1381	1321	1.50
18	A	1369	1310	6.07
19	A	1343	1285	25.02
20	A	1296	1240	1.34
21	A	1275	1220	3.25
22	A	1247	1193	7.43
23	A	1229	1176	3.26
24	A	1160	1110	11.48
25	A	1141	1092	26.13
26	A	1113	1065	80.38
27	A	1090	1043	173.18
28	A	1007	964	21.36
29	A	969	927	21.56
30	A	945	905	0.69
31	A	917	877	7.29
32	A	883	845	32.84
33	A	848	812	37.70
34	A	788	754	10.34
35	A	727	695	48.51
36	A	662	634	114.15
37	A	628	601	106.04
38	A	589	563	40.00
39	A	513	491	16.11
40	A	489	468	35.96
41	A	350	335	3.93
42	A	266	255	2.10
43	A	169	162	0.94
44	A	41	39	0.90
45	A	33	32	0.36

Unscaled Zero Point Vibrational Energy (zpe) 32011.5 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 30628.6 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 MP2/6-31G

A	B	C
0.11443	0.05597	0.04503

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

Geometric Data calculated at MP2/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.061	0.150	0.810
C2	0.918	1.267	0.335
C3	2.037	0.514	-0.468
C4	1.534	-0.950	-0.571
N5	0.725	-1.095	0.668
C6	-1.371	0.181	-0.004
O7	-1.930	1.205	-0.426
O8	-1.904	-1.093	-0.162
H9	-0.361	0.296	1.860
H10	1.341	1.785	1.203
H11	0.389	2.013	-0.270
H12	2.983	0.543	0.088
H13	2.215	0.959	-1.455
H14	2.351	-1.682	-0.596
H15	0.934	-1.083	-1.494
H16	0.163	-1.945	0.714
H17	-2.763	-1.084	-0.640

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5602	2.4838	2.3793	1.4791	1.5429	2.4767	2.4265	1.1020	2.1899	2.2006	3.1527	3.3121	3.3388	2.7964	2.1084	3.3052
C2	1.5602		1.5694	2.4728	2.3938	2.5566	2.9485	3.7127	2.2154	1.0963	1.0962	2.2017	2.2317	3.4082	2.9780	3.3213	4.4752
C3	2.4838	1.5694		1.5515	2.3672	3.4559	4.0269	4.2676	3.3499	2.2119	2.2364	1.0972	1.0975	2.2224	2.1958	3.3101	5.0619
C4	2.3793	2.4728	1.5515		1.4871	3.1688	4.0822	3.4660	3.3252	3.2657	3.1909	2.1815	2.2117	1.0968	1.1093	2.1264	4.2997
N5	1.4791	2.3938	2.3672	1.4871		2.5443	3.6791	2.7576	2.1303	2.9939	3.2643	2.8489	3.3094	2.1411	2.1723	1.0196	3.7250
C6	1.5429	2.5566	3.4559	3.1688	2.5443		1.2406	1.3896	2.1233	3.3747	2.5551	4.3697	3.9466	4.2037	3.0219	2.7176	1.9850
O7	2.4767	2.9485	4.0269	4.0822	3.6791	1.2406		2.3127	2.9175	3.7001	2.4610	4.9835	4.2781	5.1657	3.8181	3.9494	2.4451
O8	2.4265	3.7127	4.2676	3.4660	2.7576	1.3896	2.3127		2.8986	4.5478	3.8627	5.1596	4.7808	4.3175	3.1354	2.4016	0.9822
H9	1.1020	2.2154	3.3499	3.3252	2.1303	2.1233	2.9175	2.8986		2.3553	2.8372	3.7927	4.2511	4.1595	3.8514	2.5712	3.7314
H10	2.1899	1.0963	2.2119	3.2657	2.9939	3.3747	3.7001	4.5478	2.3553		1.7687	2.3414	2.9177	4.0346	3.9584	3.9421	5.3359
H11	2.2006	1.0962	2.2364	3.1909	3.2643	2.5551	2.4610	3.8627	2.8372	1.7687		3.0027	2.4186	4.1962	3.3740	4.0847	4.4346
H12	3.1527	2.2017	1.0972	2.1815	2.8489	4.3697	4.9835	5.1596	3.7927	2.3414	3.0027		1.7731	2.4118	3.0566	3.8118	6.0153
H13	3.3121	2.2317	1.0975	2.2117	3.3094	3.9466	4.2781	4.7808	4.2511	2.9177	2.4186	1.7731		2.7812	2.4117	4.1657	5.4425
H14	3.3388	3.4082	2.2224	1.0968	2.1411	4.2037	5.1657	4.3175	4.1595	4.0346	4.1962	2.4118	2.7812		1.7809	2.5633	5.1482
H15	2.7964	2.9780	2.1958	1.1093	2.1723	3.0219	3.8181	3.1354	3.8514	3.9584	3.3740	3.0566	2.4117	1.7809		2.4924	3.7941
H16	2.1084	3.3213	3.3101	2.1264	1.0196	2.7176	3.9494	2.4016	2.5712	3.9421	4.0847	3.8118	4.1657	2.5633	2.4924		3.3366
H17	3.3052	4.4752	5.0619	4.2997	3.7250	1.9850	2.4451	0.9822	3.7314	5.3359	4.4346	6.0153	5.4425	5.1482	3.7941	3.3366

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.054	C1	C2	H10	109.820
C1	C2	H11	110.660	C1	N5	C4	106.674
C1	N5	H16	113.820	C1	C6	O7	125.346
C1	C6	O8	111.573	C2	C1	N5	103.895
C2	C1	C6	110.956	C2	C1	H9	111.485
C2	C3	C4	104.807	C2	C3	H12	110.054
C2	C3	H13	112.403	C3	C2	H10	110.902
C3	C2	H11	112.859	C3	C4	N5	102.327
C3	C4	H14	112.983	C3	C4	H15	110.120
C4	C3	H12	109.703	C4	C3	H13	112.079
C4	N5	H16	114.772	N5	C1	C6	114.676
N5	C1	H9	110.391	N5	C4	H14	111.025
N5	C4	H15	112.776	C6	C1	H9	105.584
C6	O8	H17	112.504	O7	C6	O8	123.013
H10	C2	H11	107.551	H12	C3	H13	107.783
H14	C4	H15	107.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)