CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-400.852421
Energy at 298.15K	-400.864907
HF Energy	-400.852421
Nuclear repulsion energy	399.132578

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3648	72.72
2	A	3590	3450	7.49
3	A	3148	3026	17.80
4	A	3123	3001	11.04
5	A	3102	2981	21.65
6	A	3095	2974	48.40
7	A	3078	2958	15.45
8	A	3039	2920	19.20
9	A	2952	2836	73.32
10	A	1846	1774	262.45
11	A	1522	1463	0.57
12	A	1505	1446	7.24
13	A	1485	1427	1.24
14	A	1457	1400	23.43
15	A	1378	1324	31.19
16	A	1369	1316	5.37
17	A	1334	1282	8.11
18	A	1329	1277	14.09
19	A	1318	1267	3.26
20	A	1261	1212	3.39
21	A	1246	1198	2.74
22	A	1221	1174	17.30
23	A	1205	1158	6.65
24	A	1175	1129	185.96
25	A	1162	1117	60.39
26	A	1111	1067	1.82
27	A	1088	1046	5.75
28	A	1012	973	4.90
29	A	977	938	7.75
30	A	943	906	3.09
31	A	927	891	2.04
32	A	891	856	44.42
33	A	848	815	33.51
34	A	791	760	2.57
35	A	750	721	40.73
36	A	675	648	89.33
37	A	626	602	53.04
38	A	593	570	13.94
39	A	515	495	35.80
40	A	495	475	13.63
41	A	350	336	2.15
42	A	260	250	2.88
43	A	186	178	0.16
44	A	59	57	0.21
45	A	38	36	2.20

Unscaled Zero Point Vibrational Energy (zpe) 31934.0 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 30688.6 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 PBE1PBE/cc-pVTZ

A	B	C
0.12180	0.05729	0.04605

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.146	0.794
C2	0.905	1.250	0.320
C3	1.997	0.505	-0.474
C4	1.488	-0.932	-0.559
N5	0.732	-1.067	0.677
C6	-1.357	0.169	0.003
O7	-1.904	1.156	-0.405
O8	-1.858	-1.066	-0.168
H9	-0.355	0.300	1.835
H10	1.331	1.771	1.176
H11	0.366	1.980	-0.280
H12	2.943	0.531	0.067
H13	2.162	0.939	-1.460
H14	2.293	-1.667	-0.600
H15	0.866	-1.061	-1.459
H16	0.160	-1.898	0.703
H17	-2.692	-0.963	-0.642

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5347	2.4345	2.3141	1.4479	1.5279	2.4284	2.3804	1.0957	2.1665	2.1663	3.1042	3.2561	3.2737	2.7156	2.0567	3.2053
C2	1.5347		1.5420	2.4228	2.3503	2.5271	2.9033	3.6388	2.1874	1.0889	1.0885	2.1758	2.2011	3.3583	2.9170	3.2575	4.3319
C3	2.4345	1.5420		1.5263	2.3226	3.4042	3.9558	4.1744	3.3026	2.1847	2.2077	1.0901	1.0898	2.1953	2.1683	3.2459	4.9164
C4	2.3141	2.4228	1.5263		1.4543	3.1013	3.9857	3.3714	3.2625	3.2157	3.1329	2.1559	2.1832	1.0912	1.1020	2.0713	4.1808
N5	1.4479	2.3503	2.3226	1.4543		2.5189	3.6142	2.7249	2.0962	2.9434	3.2149	2.7953	3.2609	2.1034	2.1403	1.0097	3.6709
C6	1.5279	2.5271	3.4042	3.1013	2.5189		1.2003	1.3441	2.0918	3.3416	2.5163	4.3157	3.8878	4.1296	2.9315	2.6573	1.8656
O7	2.4284	2.9033	3.9558	3.9857	3.6142	1.2003		2.2352	2.8547	3.6530	2.4191	4.9103	4.2063	5.0618	3.7015	3.8489	2.2731
O8	2.3804	3.6388	4.1744	3.3714	2.7249	1.3441	2.2352		2.8531	4.4755	3.7743	5.0657	4.6746	4.2166	3.0150	2.3501	0.9645
H9	1.0957	2.1874	3.3026	3.2625	2.0962	2.0918	2.8547	2.8531		2.3323	2.7958	3.7498	4.1953	4.1000	3.7681	2.5258	3.6321
H10	2.1665	1.0889	2.1847	3.2157	2.9434	3.3416	3.6530	4.4755	2.3323		1.7590	2.3177	2.8869	3.9877	3.8969	3.8807	5.1929
H11	2.1663	1.0885	2.2077	3.1329	3.2149	2.5163	2.4191	3.7743	2.7958	1.7590		2.9768	2.3875	4.1372	3.3003	4.0065	4.2604
H12	3.1042	2.1758	1.0901	2.1559	2.7953	4.3157	4.9103	5.0657	3.7498	2.3177	2.9768		1.7628	2.3866	3.0293	3.7488	5.8730
H13	3.2561	2.2011	1.0898	2.1832	3.2609	3.8878	4.2063	4.6746	4.1953	2.8869	2.3875	1.7628		2.7475	2.3832	4.0912	5.2773
H14	3.2737	3.3583	2.1953	1.0912	2.1034	4.1296	5.0618	4.2166	4.1000	3.9877	4.1372	2.3866	2.7475		1.7725	2.5104	5.0347
H15	2.7156	2.9170	2.1683	1.1020	2.1403	2.9315	3.7015	3.0150	3.7681	3.8969	3.3003	3.0293	2.3832	1.7725		2.4242	3.6524
H16	2.0567	3.2575	3.2459	2.0713	1.0097	2.6573	3.8489	2.3501	2.5258	3.8807	4.0065	3.7488	4.0912	2.5104	2.4242		3.2886
H17	3.2053	4.3319	4.9164	4.1808	3.6709	1.8656	2.2731	0.9645	3.6321	5.1929	4.2604	5.8730	5.2773	5.0347	3.6524	3.2886

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.607	C1	C2	H10	110.173
C1	C2	H11	110.182	C1	N5	C4	105.757
C1	N5	H16	112.395	C1	C6	O7	125.356
C1	C6	O8	111.804	C2	C1	N5	103.960
C2	C1	C6	111.209	C2	C1	H9	111.429
C2	C3	C4	104.296	C2	C3	H12	110.330
C2	C3	H13	112.372	C3	C2	H10	111.104
C3	C2	H11	112.996	C3	C4	N5	102.354
C3	C4	H14	112.952	C3	C4	H15	110.121
C4	C3	H12	109.846	C4	C3	H13	112.054
C4	N5	H16	113.178	N5	C1	C6	115.633
N5	C1	H9	110.235	N5	C4	H14	110.638
N5	C4	H15	112.979	C6	C1	H9	104.545
C6	O8	H17	106.674	O7	C6	O8	122.826
H10	C2	H11	107.776	H12	C3	H13	107.930
H14	C4	H15	107.837

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.051
2	C	-0.183
3	C	-0.178
4	C	-0.088
5	N	-0.209
6	C	0.269
7	O	-0.300
8	O	-0.259
9	H	0.111
10	H	0.102
11	H	0.111
12	H	0.093
13	H	0.097
14	H	0.094
15	H	0.061
16	H	0.115
17	H	0.217

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

	x	y	z	Total
	0.184	-1.399	-0.362	1.456
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.354	5.917	-1.031
y	5.917	-49.343	2.453
z	-1.031	2.453	-47.336

Traceless
	x	y	z
x	1.986	5.917	-1.031
y	5.917	-2.498	2.453
z	-1.031	2.453	0.512

Polar
3z²-r²	1.024
x²-y²	2.990
xy	5.917
xz	-1.031
yz	2.453

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

	x	y	z
x	11.067	0.033	0.037
y	0.033	10.387	0.192
z	0.037	0.192	8.750

<r²> (average value of r²) Å²

<r²>	257.427
(<r²>)^1/2	16.045

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBE1PBE/cc-pVTZ

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: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)