CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-400.128373
Energy at 298.15K	-400.140753
HF Energy	-398.819511
Nuclear repulsion energy	399.785808

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3732	3617	74.49
2	A	3528	3419	4.66
3	A	3187	3089	18.80
4	A	3166	3069	8.37
5	A	3138	3042	24.56
6	A	3122	3025	26.14
7	A	3112	3016	24.64
8	A	3106	3011	12.78
9	A	3016	2923	55.25
10	A	1778	1724	199.90
11	A	1523	1476	0.68
12	A	1495	1449	7.33
13	A	1471	1426	1.64
14	A	1429	1385	13.98
15	A	1381	1339	27.45
16	A	1349	1308	13.69
17	A	1312	1271	1.18
18	A	1298	1258	1.59
19	A	1293	1253	5.96
20	A	1274	1234	3.18
21	A	1238	1200	4.53
22	A	1213	1176	18.74
23	A	1203	1166	2.79
24	A	1139	1104	254.30
25	A	1124	1089	10.09
26	A	1096	1062	10.37
27	A	1086	1052	16.14
28	A	986	955	5.84
29	A	977	947	12.21
30	A	939	910	3.23
31	A	923	894	0.45
32	A	892	865	48.01
33	A	849	823	9.85
34	A	782	758	28.45
35	A	745	722	14.61
36	A	708	686	17.46
37	A	628	609	61.79
38	A	582	564	59.82
39	A	566	548	28.95
40	A	423	410	11.00
41	A	340	330	2.66
42	A	252	245	1.82
43	A	161	156	0.90
44	A	70	68	0.21
45	A	25	24	0.82

Unscaled Zero Point Vibrational Energy (zpe) 31827.8 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 30847.5 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/aug-cc-pVDZ

A	B	C
0.11499	0.05887	0.05115

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.148	0.811
C2	0.920	1.255	0.337
C3	2.002	0.499	-0.485
C4	1.466	-0.940	-0.578
N5	0.732	-1.079	0.685
C6	-1.354	0.176	-0.000
O7	-1.897	1.181	-0.419
O8	-1.861	-1.076	-0.161
H9	-0.358	0.298	1.860
H10	1.361	1.766	1.203
H11	0.382	2.004	-0.258
H12	2.964	0.505	0.047
H13	2.157	0.945	-1.477
H14	2.265	-1.693	-0.643
H15	0.814	-1.051	-1.470
H16	0.149	-1.912	0.714
H17	-2.701	-0.975	-0.639

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5466	2.4522	2.3265	1.4607	1.5356	2.4477	2.3926	1.1035	2.1825	2.1846	3.1296	3.2773	3.2959	2.7179	2.0724	3.2237
C2	1.5466		1.5550	2.4405	2.3674	2.5397	2.9183	3.6635	2.2069	1.0978	1.0978	2.1960	2.2174	3.3854	2.9316	3.2820	4.3638
C3	2.4522	1.5550		1.5385	2.3388	3.4059	3.9589	4.1845	3.3332	2.2059	2.2233	1.0989	1.0990	2.2132	2.1867	3.2689	4.9309
C4	2.3265	2.4405	1.5385		1.4674	3.0872	3.9793	3.3561	3.2871	3.2415	3.1538	2.1732	2.2000	1.0995	1.1103	2.0855	4.1674
N5	1.4607	2.3674	2.3388	1.4674		2.5290	3.6386	2.7284	2.1130	2.9591	3.2428	2.8099	3.2864	2.1189	2.1571	1.0180	3.6813
C6	1.5356	2.5397	3.4059	3.0872	2.5290		1.2167	1.3605	2.1132	3.3686	2.5335	4.3302	3.8853	4.1231	2.8922	2.6700	1.8839
O7	2.4477	2.9183	3.9589	3.9793	3.6386	1.2167		2.2716	2.8882	3.6868	2.4281	4.9297	4.1962	5.0627	3.6653	3.8778	2.3116
O8	2.3926	3.6635	4.1845	3.3561	2.7284	1.3605	2.2716		2.8692	4.5082	3.8111	5.0818	4.6861	4.1998	2.9786	2.3467	0.9712
H9	1.1035	2.2069	3.3332	3.2871	2.1130	2.1132	2.8882	2.8692		2.3545	2.8184	3.7903	4.2286	4.1363	3.7792	2.5408	3.6544
H10	2.1825	1.0978	2.2059	3.2415	2.9591	3.3686	3.6868	4.5082	2.3545		1.7754	2.3440	2.9141	4.0236	3.9215	3.9038	5.2356
H11	2.1846	1.0978	2.2233	3.1538	3.2428	2.5335	2.4281	3.8111	2.8184	1.7754		3.0012	2.3998	4.1668	3.3144	4.0418	4.3038
H12	3.1296	2.1960	1.0989	2.1732	2.8099	4.3302	4.9297	5.0818	3.7903	2.3440	3.0012		1.7799	2.4075	3.0564	3.7700	5.8949
H13	3.2773	2.2174	1.0990	2.2000	3.2864	3.8853	4.1962	4.6861	4.2286	2.9141	2.3998	1.7799		2.7689	2.4050	4.1228	5.2901
H14	3.2959	3.3854	2.2132	1.0995	2.1189	4.1231	5.0627	4.1998	4.1363	4.0236	4.1668	2.4075	2.7689		1.7892	2.5232	5.0172
H15	2.7179	2.9316	2.1867	1.1103	2.1571	2.8922	3.6653	2.9786	3.7792	3.9215	3.3144	3.0564	2.4050	1.7892		2.4405	3.6127
H16	2.0724	3.2820	3.2689	2.0855	1.0180	2.6700	3.8778	2.3467	2.5408	3.9038	4.0418	3.7700	4.1228	2.5232	2.4405		3.2909
H17	3.2237	4.3638	4.9309	4.1674	3.6813	1.8839	2.3116	0.9712	3.6544	5.2356	4.3038	5.8949	5.2901	5.0172	3.6127	3.2909

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.488	C1	C2	H10	110.082
C1	C2	H11	110.255	C1	N5	C4	105.227
C1	N5	H16	112.234	C1	C6	O7	125.173
C1	C6	O8	111.267	C2	C1	N5	103.816
C2	C1	C6	110.972	C2	C1	H9	111.678
C2	C3	C4	104.164	C2	C3	H12	110.494
C2	C3	H13	112.193	C3	C2	H10	111.341
C3	C2	H11	112.740	C3	C4	N5	102.145
C3	C4	H14	113.006	C3	C4	H15	110.244
C4	C3	H12	109.852	C4	C3	H13	111.969
C4	N5	H16	112.843	N5	C1	C6	115.119
N5	C1	H9	110.208	N5	C4	H14	110.453
N5	C4	H15	112.881	C6	C1	H9	105.218
C6	O8	H17	106.604	O7	C6	O8	123.529
H10	C2	H11	107.923	H12	C3	H13	108.150
H14	C4	H15	108.123

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)