CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-400.605616
Energy at 298.15K	-400.617992
HF Energy	-400.605616
Nuclear repulsion energy	394.971836

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3504	40.41
2	A	3623	3466	7.29
3	A	3177	3039	22.22
4	A	3155	3018	12.42
5	A	3133	2997	36.07
6	A	3119	2984	29.13
7	A	3101	2966	19.14
8	A	3060	2927	19.77
9	A	2961	2832	90.48
10	A	1773	1696	199.94
11	A	1569	1501	1.62
12	A	1555	1488	10.54
13	A	1533	1467	2.79
14	A	1492	1427	21.26
15	A	1397	1336	11.07
16	A	1387	1327	18.35
17	A	1375	1316	0.32
18	A	1358	1299	10.43
19	A	1354	1295	25.97
20	A	1288	1233	2.68
21	A	1261	1206	2.03
22	A	1239	1186	18.16
23	A	1227	1174	2.99
24	A	1188	1136	18.00
25	A	1144	1095	63.87
26	A	1139	1089	140.99
27	A	1111	1063	57.16
28	A	1021	977	6.85
29	A	988	946	12.33
30	A	955	914	1.94
31	A	940	899	6.42
32	A	886	848	12.87
33	A	830	794	48.00
34	A	809	774	0.62
35	A	720	689	60.90
36	A	669	640	138.29
37	A	634	606	77.98
38	A	576	551	68.34
39	A	514	492	26.88
40	A	492	470	34.82
41	A	343	328	4.48
42	A	262	251	3.09
43	A	181	173	0.59
44	A	44	43	1.64
45	A	23	22	0.53

Unscaled Zero Point Vibrational Energy (zpe) 32134.5 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 30739.9 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 HSEh1PBE/6-31G

A	B	C
0.12095	0.05574	0.04459

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.059	0.151	0.803
C2	0.906	1.258	0.325
C3	2.014	0.510	-0.465
C4	1.517	-0.941	-0.560
N5	0.713	-1.081	0.663
C6	-1.358	0.177	0.002
O7	-1.913	1.185	-0.420
O8	-1.873	-1.080	-0.165
H9	-0.358	0.299	1.850
H10	1.329	1.780	1.186
H11	0.372	1.994	-0.281
H12	2.956	0.542	0.090
H13	2.191	0.946	-1.452
H14	2.332	-1.670	-0.578
H15	0.921	-1.078	-1.481
H16	0.156	-1.928	0.717
H17	-2.725	-1.074	-0.646

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5441	2.4566	2.3522	1.4606	1.5261	2.4501	2.3966	1.0990	2.1747	2.1812	3.1230	3.2828	3.3074	2.7724	2.0919	3.2720
C2	1.5441		1.5533	2.4478	2.3710	2.5288	2.9169	3.6647	2.2002	1.0924	1.0928	2.1844	2.2148	3.3797	2.9525	3.2967	4.4229
C3	2.4566	1.5533		1.5366	2.3444	3.4204	3.9858	4.2112	3.3215	2.1932	2.2214	1.0937	1.0934	2.2058	2.1789	3.2860	5.0000
C4	2.3522	2.4478	1.5366		1.4698	3.1356	4.0386	3.4166	3.2958	3.2388	3.1631	2.1664	2.1936	1.0935	1.1062	2.1117	4.2449
N5	1.4606	2.3710	2.3444	1.4698		2.5118	3.6340	2.7158	2.1126	2.9736	3.2348	2.8276	3.2810	2.1230	2.1541	1.0157	3.6785
C6	1.5261	2.5288	3.4204	3.1356	2.5118		1.2254	1.3693	2.1042	3.3452	2.5244	4.3303	3.9109	4.1670	2.9946	2.6899	1.9635
O7	2.4501	2.9169	3.9858	4.0386	3.6340	1.2254		2.2796	2.8898	3.6670	2.4287	4.9384	4.2388	5.1188	3.7791	3.9071	2.4110
O8	2.3966	3.6647	4.2112	3.4166	2.7158	1.3693	2.2796		2.8733	4.5016	3.8089	5.1014	4.7202	4.2670	3.0893	2.3695	0.9779
H9	1.0990	2.2002	3.3215	3.2958	2.1126	2.1042	2.8898	2.8733		2.3414	2.8185	3.7607	4.2209	4.1245	3.8247	2.5515	3.7034
H10	2.1747	1.0924	2.1932	3.2388	2.9736	3.3452	3.6670	4.5016	2.3414		1.7642	2.3199	2.8976	4.0030	3.9305	3.9183	5.2857
H11	2.1812	1.0928	2.2214	3.1631	3.2348	2.5244	2.4287	3.8089	2.8185	1.7642		2.9872	2.4034	4.1662	3.3434	4.0533	4.3747
H12	3.1230	2.1844	1.0937	2.1664	2.8276	4.3303	4.9384	5.1014	3.7607	2.3199	2.9872		1.7682	2.3939	3.0389	3.7871	5.9521
H13	3.2828	2.2148	1.0934	2.1936	3.2810	3.9109	4.2388	4.7202	4.2209	2.8976	2.4034	1.7682		2.7622	2.3893	4.1364	5.3750
H14	3.3074	3.3797	2.2058	1.0935	2.1230	4.1670	5.1188	4.2670	4.1245	4.0030	4.1662	2.3939	2.7622		1.7772	2.5459	5.0922
H15	2.7724	2.9525	2.1789	1.1062	2.1541	2.9946	3.7791	3.0893	3.8247	3.9305	3.3434	3.0389	2.3893	1.7772		2.4785	3.7401
H16	2.0919	3.2967	3.2860	2.1117	1.0157	2.6899	3.9071	2.3695	2.5515	3.9183	4.0533	3.7871	4.1364	2.5459	2.4785		3.2990
H17	3.2720	4.4229	5.0000	4.2449	3.6785	1.9635	2.4110	0.9779	3.7034	5.2857	4.3747	5.9521	5.3750	5.0922	3.7401	3.2990

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.953	C1	C2	H10	109.964
C1	C2	H11	110.455	C1	N5	C4	106.772
C1	N5	H16	114.092	C1	C6	O7	125.510
C1	C6	O8	111.621	C2	C1	N5	104.169
C2	C1	C6	110.909	C2	C1	H9	111.590
C2	C3	C4	104.781	C2	C3	H12	110.009
C2	C3	H13	112.451	C3	C2	H10	110.775
C3	C2	H11	113.017	C3	C4	N5	102.461
C3	C4	H14	112.922	C3	C4	H15	110.004
C4	C3	H12	109.750	C4	C3	H13	111.937
C4	N5	H16	115.113	N5	C1	C6	114.470
N5	C1	H9	110.457	N5	C4	H14	110.982
N5	C4	H15	112.723	C6	C1	H9	105.403
C6	O8	H17	112.477	O7	C6	O8	122.838
H10	C2	H11	107.677	H12	C3	H13	107.896
H14	C4	H15	107.787

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.098
2	C	-0.330
3	C	-0.315
4	C	-0.164
5	N	-0.584
6	C	0.509
7	O	-0.421
8	O	-0.586
9	H	0.218
10	H	0.177
11	H	0.205
12	H	0.179
13	H	0.165
14	H	0.176
15	H	0.144
16	H	0.322
17	H	0.403

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.033	-1.315	-0.407	1.377
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.823	6.223	-1.284
y	6.223	-49.937	3.372
z	-1.284	3.372	-47.392

Traceless
	x	y	z
x	3.841	6.223	-1.284
y	6.223	-3.829	3.372
z	-1.284	3.372	-0.012

Polar
3z²-r²	-0.024
x²-y²	5.113
xy	6.223
xz	-1.284
yz	3.372

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.602	0.003	0.140
y	0.003	9.203	0.065
z	0.140	0.065	7.459

<r²> (average value of r²) Å²

<r²>	263.434
(<r²>)^1/2	16.231

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)