CCCBDB calculation results Page

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

Energy calculated at TPSSh/3-21G*

	hartrees
Energy at 0K	-398.966785
Energy at 298.15K	-398.979128
HF Energy	-398.966785
Nuclear repulsion energy	396.471834

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 TPSSh/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3466	3347	15.07
2	A	3419	3302	1.43
3	A	3157	3048	20.16
4	A	3132	3025	11.35
5	A	3112	3005	29.26
6	A	3101	2995	33.32
7	A	3085	2979	17.99
8	A	3066	2961	13.08
9	A	2965	2863	65.86
10	A	1747	1687	141.95
11	A	1568	1514	2.28
12	A	1554	1501	10.50
13	A	1536	1483	1.63
14	A	1457	1407	11.90
15	A	1370	1323	7.55
16	A	1365	1319	5.14
17	A	1350	1303	6.93
18	A	1343	1297	5.64
19	A	1329	1284	11.28
20	A	1282	1238	1.32
21	A	1244	1201	5.26
22	A	1215	1174	5.75
23	A	1199	1158	1.91
24	A	1129	1090	5.06
25	A	1097	1059	27.50
26	A	1074	1037	170.90
27	A	1063	1027	54.64
28	A	1000	966	22.15
29	A	940	908	5.06
30	A	913	882	0.65
31	A	890	860	3.46
32	A	863	833	44.95
33	A	836	808	16.93
34	A	756	730	12.85
35	A	717	692	38.67
36	A	667	644	113.67
37	A	610	589	57.19
38	A	566	547	31.14
39	A	492	475	28.62
40	A	489	472	33.83
41	A	350	338	3.73
42	A	260	251	2.88
43	A	180	174	0.67
44	A	70	68	0.44
45	A	52	50	0.89

Unscaled Zero Point Vibrational Energy (zpe) 31537.7 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 30456.0 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 TPSSh/3-21G*

A	B	C
0.11172	0.05979	0.04818

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.059	0.149	0.829
C2	0.899	1.267	0.342
C3	2.000	0.515	-0.482
C4	1.485	-0.944	-0.582
N5	0.718	-1.094	0.681
C6	-1.351	0.184	0.004
O7	-1.900	1.191	-0.433
O8	-1.837	-1.093	-0.164
H9	-0.356	0.298	1.878
H10	1.337	1.784	1.200
H11	0.345	1.998	-0.256
H12	2.952	0.538	0.057
H13	2.149	0.959	-1.471
H14	2.297	-1.677	-0.634
H15	0.858	-1.054	-1.488
H16	0.136	-1.936	0.720
H17	-2.690	-1.073	-0.672

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5511	2.4681	2.3603	1.4733	1.5330	2.4632	2.3850	1.1004	2.1822	2.1814	3.1333	3.2897	3.3210	2.7673	2.0968	3.2664
C2	1.5511		1.5668	2.4667	2.3919	2.5192	2.9047	3.6482	2.2078	1.0938	1.0938	2.1979	2.2233	3.4023	2.9558	3.3140	4.4029
C3	2.4681	1.5668		1.5502	2.3629	3.4016	3.9577	4.1723	3.3414	2.2080	2.2324	1.0946	1.0944	2.2176	2.1861	3.3050	4.9552
C4	2.3603	2.4667	1.5502		1.4853	3.1081	4.0049	3.3522	3.3143	3.2614	3.1712	2.1802	2.2023	1.0951	1.1077	2.1209	4.1787
N5	1.4733	2.3919	2.3629	1.4853		2.5244	3.6493	2.6915	2.1269	2.9889	3.2516	2.8358	3.3001	2.1364	2.1739	1.0244	3.6675
C6	1.5330	2.5192	3.4016	3.1081	2.5244		1.2274	1.3768	2.1251	3.3490	2.4966	4.3179	3.8758	4.1448	2.9391	2.6867	1.9577
O7	2.4632	2.9047	3.9577	4.0049	3.6493	1.2274		2.3008	2.9199	3.6739	2.3922	4.9203	4.1857	5.0873	3.7093	3.9055	2.4104
O8	2.3850	3.6482	4.1723	3.3522	2.6915	1.3768	2.3008		2.8808	4.4959	3.7846	5.0642	4.6696	4.2019	3.0032	2.3206	0.9934
H9	1.1004	2.2078	3.3414	3.3143	2.1269	2.1251	2.9199	2.8808		2.3527	2.8169	3.7840	4.2340	4.1537	3.8254	2.5642	3.7197
H10	2.1822	1.0938	2.2080	3.2614	2.9889	3.3490	3.6739	4.4959	2.3527		1.7744	2.3384	2.9107	4.0328	3.9381	3.9384	5.2812
H11	2.1814	1.0938	2.2324	3.1712	3.2516	2.4966	2.3922	3.7846	2.8169	1.7744		3.0041	2.4097	4.1778	3.3307	4.0579	4.3381
H12	3.1333	2.1979	1.0946	2.1802	2.8358	4.3179	4.9203	5.0642	3.7840	2.3384	3.0041		1.7770	2.4105	3.0505	3.8061	5.9131
H13	3.2897	2.2233	1.0944	2.2023	3.3001	3.8758	4.1857	4.6696	4.2340	2.9107	2.4097	1.7770		2.7693	2.3913	4.1506	5.3087
H14	3.3210	3.4023	2.2176	1.0951	2.1364	4.1448	5.0873	4.2019	4.1537	4.0328	4.1778	2.4105	2.7693		1.7853	2.5632	5.0240
H15	2.7673	2.9558	2.1861	1.1077	2.1739	2.9391	3.7093	3.0032	3.8254	3.9381	3.3307	3.0505	2.3913	1.7853		2.4841	3.6408
H16	2.0968	3.3140	3.3050	2.1209	1.0244	2.6867	3.9055	2.3206	2.5642	3.9384	4.0579	3.8061	4.1506	2.5632	2.4841		3.2665
H17	3.2664	4.4029	4.9552	4.1787	3.6675	1.9577	2.4104	0.9934	3.7197	5.2812	4.3381	5.9131	5.3087	5.0240	3.6408	3.2665

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.673	C1	C2	H10	109.987
C1	C2	H11	109.922	C1	N5	C4	105.834
C1	N5	H16	112.938	C1	C6	O7	125.976
C1	C6	O8	109.986	C2	C1	N5	104.504
C2	C1	C6	109.543	C2	C1	H9	111.618
C2	C3	C4	104.624	C2	C3	H12	110.082
C2	C3	H13	112.104	C3	C2	H10	110.928
C3	C2	H11	112.876	C3	C4	N5	102.206
C3	C4	H14	112.795	C3	C4	H15	109.545
C4	C3	H12	109.843	C4	C3	H13	111.605
C4	N5	H16	114.097	N5	C1	C6	114.206
N5	C1	H9	110.625	N5	C4	H14	110.867
N5	C4	H15	113.135	C6	C1	H9	106.448
C6	O8	H17	110.330	O7	C6	O8	124.027
H10	C2	H11	108.411	H12	C3	H13	108.542
H14	C4	H15	108.284

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.211
2	C	-0.392
3	C	-0.406
4	C	-0.273
5	N	-0.542
6	C	0.636
7	O	-0.479
8	O	-0.555
9	H	0.259
10	H	0.223
11	H	0.236
12	H	0.225
13	H	0.209
14	H	0.218
15	H	0.189
16	H	0.292
17	H	0.370

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

	x	y	z	Total
	-0.432	-1.120	-0.572	1.329
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.166	0.131	0.195
y	0.131	8.879	0.186
z	0.195	0.186	7.326

<r²> (average value of r²) Å²

<r²>	252.808
(<r²>)^1/2	15.900

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: TPSSh/3-21G*

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: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)