CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G**

	hartrees
Energy at 0K	-400.775427
Energy at 298.15K	-400.787913
HF Energy	-400.363266
Nuclear repulsion energy	397.821549

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 B2PLYP=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3783	62.60
2	A	3587	3587	4.27
3	A	3188	3188	19.82
4	A	3163	3163	13.63
5	A	3136	3136	29.15
6	A	3132	3132	40.77
7	A	3114	3114	18.85
8	A	3081	3081	19.06
9	A	2995	2995	70.89
10	A	1832	1832	209.22
11	A	1564	1564	1.07
12	A	1546	1546	4.62
13	A	1526	1526	0.47
14	A	1469	1469	17.67
15	A	1396	1396	14.70
16	A	1385	1385	11.82
17	A	1357	1357	5.38
18	A	1343	1343	23.72
19	A	1340	1340	1.88
20	A	1277	1277	2.34
21	A	1269	1269	2.64
22	A	1236	1236	15.34
23	A	1224	1224	3.13
24	A	1175	1175	210.71
25	A	1159	1159	44.60
26	A	1126	1126	6.31
27	A	1092	1092	8.55
28	A	1011	1011	6.56
29	A	974	974	7.24
30	A	944	944	2.90
31	A	927	927	5.89
32	A	906	906	62.61
33	A	857	857	24.21
34	A	793	793	2.40
35	A	754	754	39.22
36	A	686	686	105.58
37	A	629	629	47.53
38	A	598	598	17.39
39	A	510	510	29.44
40	A	501	501	16.76
41	A	358	358	2.06
42	A	266	266	2.99
43	A	186	186	0.38
44	A	57	57	0.19
45	A	39	39	1.67

Unscaled Zero Point Vibrational Energy (zpe) 32244.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32244.8 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 B2PLYP=FULL/6-31G**

A	B	C
0.11863	0.05764	0.04643

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

Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.146	0.804
C2	0.912	1.255	0.329
C3	2.004	0.505	-0.477
C4	1.484	-0.936	-0.568
N5	0.733	-1.074	0.679
C6	-1.359	0.172	0.001
O7	-1.909	1.169	-0.414
O8	-1.861	-1.075	-0.164
H9	-0.356	0.296	1.846
H10	1.341	1.772	1.186
H11	0.374	1.991	-0.267
H12	2.952	0.524	0.059
H13	2.167	0.943	-1.462
H14	2.285	-1.676	-0.618
H15	0.859	-1.057	-1.467
H16	0.154	-1.904	0.703
H17	-2.696	-0.974	-0.643

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5435	2.4482	2.3265	1.4560	1.5347	2.4453	2.3878	1.0961	2.1744	2.1751	3.1177	3.2702	3.2868	2.7272	2.0634	3.2163
C2	1.5435		1.5506	2.4357	2.3619	2.5369	2.9180	3.6547	2.1977	1.0893	1.0888	2.1842	2.2096	3.3725	2.9285	3.2704	4.3507
C3	2.4482	1.5506		1.5345	2.3334	3.4124	3.9687	4.1865	3.3184	2.1933	2.2152	1.0903	1.0903	2.2037	2.1754	3.2588	4.9297
C4	2.3265	2.4357	1.5345		1.4623	3.1036	3.9958	3.3722	3.2764	3.2297	3.1449	2.1638	2.1902	1.0915	1.1024	2.0791	4.1813
N5	1.4560	2.3619	2.3334	1.4623		2.5272	3.6337	2.7272	2.1039	2.9541	3.2276	2.8042	3.2727	2.1105	2.1503	1.0127	3.6767
C6	1.5347	2.5369	3.4124	3.1036	2.5272		1.2120	1.3537	2.1039	3.3550	2.5268	4.3258	3.8946	4.1320	2.9296	2.6628	1.8749
O7	2.4453	2.9180	3.9687	3.9958	3.6337	1.2120		2.2580	2.8775	3.6724	2.4311	4.9265	4.2149	5.0718	3.7046	3.8660	2.2940
O8	2.3878	3.6547	4.1865	3.3722	2.7272	1.3537	2.2580		2.8605	4.4921	3.7954	5.0767	4.6886	4.2138	3.0159	2.3448	0.9686
H9	1.0961	2.1977	3.3184	3.2764	2.1039	2.1039	2.8775	2.8605		2.3444	2.8055	3.7672	4.2112	4.1159	3.7801	2.5318	3.6448
H10	2.1744	1.0893	2.1933	3.2297	2.9541	3.3550	3.6724	4.4921	2.3444		1.7588	2.3284	2.8955	4.0044	3.9089	3.8935	5.2140
H11	2.1751	1.0888	2.2152	3.1449	3.2276	2.5268	2.4311	3.7954	2.8055	1.7588		2.9840	2.3965	4.1499	3.3119	4.0203	4.2847
H12	3.1177	2.1842	1.0903	2.1638	2.8042	4.3258	4.9265	5.0767	3.7672	2.3284	2.9840		1.7628	2.3970	3.0359	3.7609	5.8859
H13	3.2702	2.2096	1.0903	2.1902	3.2727	3.8946	4.2149	4.6886	4.2112	2.8955	2.3965	1.7628		2.7541	2.3903	4.1048	5.2914
H14	3.2868	3.3725	2.2037	1.0915	2.1105	4.1320	5.0718	4.2138	4.1159	4.0044	4.1499	2.3970	2.7541		1.7717	2.5179	5.0307
H15	2.7272	2.9285	2.1754	1.1024	2.1503	2.9296	3.7046	3.0159	3.7801	3.9089	3.3119	3.0359	2.3903	1.7717		2.4342	3.6502
H16	2.0634	3.2704	3.2588	2.0791	1.0127	2.6628	3.8660	2.3448	2.5318	3.8935	4.0203	3.7609	4.1048	2.5179	2.4342		3.2866
H17	3.2163	4.3507	4.9297	4.1813	3.6767	1.8749	2.2940	0.9686	3.6448	5.2140	4.2847	5.8859	5.2914	5.0307	3.6502	3.2866

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.602	C1	C2	H10	110.161
C1	C2	H11	110.244	C1	N5	C4	105.726
C1	N5	H16	112.155	C1	C6	O7	125.400
C1	C6	O8	111.367	C2	C1	N5	103.848
C2	C1	C6	111.003	C2	C1	H9	111.606
C2	C3	C4	104.275	C2	C3	H12	110.379
C2	C3	H13	112.415	C3	C2	H10	111.163
C3	C2	H11	112.962	C3	C4	N5	102.243
C3	C4	H14	113.018	C3	C4	H15	110.089
C4	C3	H12	109.886	C4	C3	H13	112.001
C4	N5	H16	113.034	N5	C1	C6	115.319
N5	C1	H9	110.257	N5	C4	H14	110.626
N5	C4	H15	113.203	C6	C1	H9	104.981
C6	O8	H17	106.493	O7	C6	O8	123.206
H10	C2	H11	107.710	H12	C3	H13	107.877
H14	C4	H15	107.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)