CCCBDB calculation results Page

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

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-398.402882
Energy at 298.15K	-398.415320
HF Energy	-398.131302
Nuclear repulsion energy	396.203103

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3498	3498	22.01
2	A	3469	3469	2.86
3	A	3187	3187	16.76
4	A	3164	3164	10.19
5	A	3141	3141	24.72
6	A	3132	3132	27.73
7	A	3117	3117	15.47
8	A	3098	3098	11.49
9	A	3002	3002	59.99
10	A	1747	1747	131.22
11	A	1596	1596	2.01
12	A	1582	1582	11.54
13	A	1563	1563	1.56
14	A	1484	1484	12.56
15	A	1394	1394	9.77
16	A	1386	1386	2.90
17	A	1375	1375	4.37
18	A	1366	1366	5.83
19	A	1354	1354	15.85
20	A	1303	1303	1.31
21	A	1265	1265	5.27
22	A	1238	1238	7.63
23	A	1224	1224	0.95
24	A	1148	1148	4.77
25	A	1117	1117	31.60
26	A	1093	1093	177.87
27	A	1077	1077	54.26
28	A	1013	1013	24.47
29	A	953	953	5.39
30	A	923	923	0.27
31	A	896	896	3.37
32	A	878	878	40.28
33	A	850	850	21.49
34	A	775	775	14.93
35	A	729	729	38.12
36	A	674	674	106.50
37	A	625	625	75.79
38	A	585	585	33.91
39	A	506	506	17.62
40	A	498	498	40.83
41	A	362	362	3.81
42	A	272	272	2.88
43	A	180	180	0.79
44	A	69	69	0.65
45	A	37	37	0.55

Unscaled Zero Point Vibrational Energy (zpe) 31971.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 31971.9 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 B2PLYP/3-21G*

A	B	C
0.11263	0.05922	0.04768

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.061	0.151	0.830
C2	0.901	1.266	0.342
C3	2.001	0.512	-0.480
C4	1.485	-0.946	-0.579
N5	0.710	-1.094	0.679
C6	-1.349	0.186	0.004
O7	-1.893	1.192	-0.437
O8	-1.839	-1.089	-0.163
H9	-0.356	0.302	1.877
H10	1.340	1.782	1.197
H11	0.352	1.996	-0.255
H12	2.950	0.533	0.057
H13	2.153	0.953	-1.467
H14	2.294	-1.679	-0.630
H15	0.862	-1.056	-1.484
H16	0.127	-1.931	0.716
H17	-2.688	-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		1.5515	2.4696	2.3625	1.4727	1.5310	2.4590	2.3846	1.0975	2.1809	2.1797	3.1324	3.2896	3.3210	2.7687	2.0939	3.2642
C2	1.5515		1.5666	2.4665	2.3919	2.5189	2.9014	3.6481	2.2059	1.0909	1.0908	2.1951	2.2216	3.3997	2.9540	3.3105	4.4019
C3	2.4696	1.5666		1.5498	2.3642	3.4007	3.9531	4.1725	3.3397	2.2053	2.2297	1.0915	1.0915	2.2154	2.1820	3.3027	4.9531
C4	2.3625	2.4665	1.5498		1.4846	3.1076	4.0010	3.3536	3.3132	3.2587	3.1696	2.1770	2.2008	1.0924	1.1041	2.1187	4.1764
N5	1.4727	2.3919	2.3642	1.4846		2.5170	3.6401	2.6848	2.1262	2.9899	3.2480	2.8378	3.2982	2.1364	2.1683	1.0203	3.6568
C6	1.5310	2.5189	3.4007	3.1076	2.5170		1.2261	1.3757	2.1231	3.3469	2.4976	4.3141	3.8752	4.1418	2.9409	2.6774	1.9576
O7	2.4590	2.9014	3.9531	4.0010	3.6401	1.2261		2.2983	2.9171	3.6697	2.3914	4.9131	4.1816	5.0808	3.7075	3.8945	2.4118
O8	2.3846	3.6481	4.1725	3.3536	2.6848	1.3757	2.2983		2.8800	4.4941	3.7849	5.0616	4.6698	4.2014	3.0077	2.3129	0.9898
H9	1.0975	2.2059	3.3397	3.3132	2.1262	2.1231	2.9171	2.8800		2.3514	2.8133	3.7808	4.2306	4.1509	3.8239	2.5627	3.7179
H10	2.1809	1.0909	2.2053	3.2587	2.9899	3.3469	3.6697	4.4941	2.3514		1.7686	2.3353	2.9057	4.0284	3.9331	3.9357	5.2785
H11	2.1797	1.0908	2.2297	3.1696	3.2480	2.4976	2.3914	3.7849	2.8133	1.7686		2.9983	2.4080	4.1733	3.3295	4.0513	4.3394
H12	3.1324	2.1951	1.0915	2.1770	2.8378	4.3141	4.9131	5.0616	3.7808	2.3353	2.9983		1.7712	2.4074	3.0429	3.8044	5.9078
H13	3.2896	2.2216	1.0915	2.2008	3.2982	3.8752	4.1816	4.6698	4.2306	2.9057	2.4080	1.7712		2.7657	2.3880	4.1455	5.3075
H14	3.3210	3.3997	2.2154	1.0924	2.1364	4.1418	5.0808	4.2014	4.1509	4.0284	4.1733	2.4074	2.7657		1.7792	2.5630	5.0192
H15	2.7687	2.9540	2.1820	1.1041	2.1683	2.9409	3.7075	3.0077	3.8239	3.9331	3.3295	3.0429	2.3880	1.7792		2.4786	3.6425
H16	2.0939	3.3105	3.3027	2.1187	1.0203	2.6774	3.8945	2.3129	2.5627	3.9357	4.0513	3.8044	4.1455	2.5630	2.4786		3.2541
H17	3.2642	4.4019	4.9531	4.1764	3.6568	1.9576	2.4118	0.9898	3.7179	5.2785	4.3394	5.9078	5.3075	5.0192	3.6425	3.2541

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.752	C1	C2	H10	110.031
C1	C2	H11	109.940	C1	N5	C4	106.040
C1	N5	H16	113.009	C1	C6	O7	125.868
C1	C6	O8	110.133	C2	C1	N5	104.517
C2	C1	C6	109.602	C2	C1	H9	111.607
C2	C3	C4	104.641	C2	C3	H12	110.062
C2	C3	H13	112.162	C3	C2	H10	110.901
C3	C2	H11	112.859	C3	C4	N5	102.337
C3	C4	H14	112.812	C3	C4	H15	109.459
C4	C3	H12	109.799	C4	C3	H13	111.684
C4	N5	H16	114.234	N5	C1	C6	113.844
N5	C1	H9	110.786	N5	C4	H14	111.083
N5	C4	H15	112.948	C6	C1	H9	106.580
C6	O8	H17	110.637	O7	C6	O8	123.991
H10	C2	H11	108.322	H12	C3	H13	108.454
H14	C4	H15	108.197

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.180
2	C	-0.368
3	C	-0.375
4	C	-0.232
5	N	-0.552
6	C	0.652
7	O	-0.474
8	O	-0.570
9	H	0.240
10	H	0.207
11	H	0.221
12	H	0.209
13	H	0.193
14	H	0.201
15	H	0.172
16	H	0.287
17	H	0.369

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

	x	y	z	Total
	-0.462	-1.037	-0.588	1.278
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.447	5.534	-1.274
y	5.534	-50.139	3.475
z	-1.274	3.475	-47.378

Traceless
	x	y	z
x	3.312	5.534	-1.274
y	5.534	-3.727	3.475
z	-1.274	3.475	0.415

Polar
3z²-r²	0.829
x²-y²	4.692
xy	5.534
xz	-1.274
yz	3.475

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

	x	y	z
x	8.873	0.116	0.194
y	0.116	8.665	0.156
z	0.194	0.156	7.121

<r²> (average value of r²) Å²

<r²>	254.546
(<r²>)^1/2	15.954

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP/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: B2PLYP/3-21G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)