CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-401.108191
Energy at 298.15K	-401.120383
HF Energy	-401.108191
Nuclear repulsion energy	392.571515

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3560	3551	17.90
2	A	3431	3422	0.87
3	A	3046	3039	33.76
4	A	3017	3009	19.28
5	A	3006	2999	32.87
6	A	2994	2987	69.83
7	A	2980	2973	19.45
8	A	2940	2933	26.01
9	A	2847	2840	97.53
10	A	1738	1734	226.63
11	A	1502	1498	1.11
12	A	1490	1486	5.58
13	A	1471	1467	1.64
14	A	1417	1414	14.07
15	A	1332	1328	7.51
16	A	1315	1312	4.57
17	A	1304	1300	1.33
18	A	1294	1291	5.01
19	A	1287	1284	3.81
20	A	1231	1228	2.06
21	A	1204	1201	1.04
22	A	1178	1175	6.24
23	A	1176	1173	2.82
24	A	1099	1096	42.21
25	A	1094	1091	143.67
26	A	1069	1066	82.50
27	A	1039	1037	24.61
28	A	967	965	10.06
29	A	916	913	6.48
30	A	895	893	1.34
31	A	880	878	4.72
32	A	855	853	47.66
33	A	811	809	38.99
34	A	755	753	1.77
35	A	709	708	39.00
36	A	668	666	109.45
37	A	610	609	38.18
38	A	579	578	16.81
39	A	497	496	35.98
40	A	463	462	9.62
41	A	333	332	2.54
42	A	249	248	2.66
43	A	183	183	0.26
44	A	60	60	0.14
45	A	35	35	1.87

Unscaled Zero Point Vibrational Energy (zpe) 30763.6 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 30686.7 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 BLYP/6-311G*

A	B	C
0.11873	0.05506	0.04421

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.056	0.143	0.795
C2	0.920	1.267	0.327
C3	2.041	0.518	-0.470
C4	1.537	-0.943	-0.563
N5	0.745	-1.085	0.674
C6	-1.389	0.172	-0.004
O7	-1.947	1.171	-0.411
O8	-1.905	-1.081	-0.165
H9	-0.360	0.290	1.846
H10	1.339	1.791	1.195
H11	0.388	2.010	-0.276
H12	2.988	0.551	0.084
H13	2.220	0.958	-1.459
H14	2.353	-1.679	-0.589
H15	0.935	-1.082	-1.486
H16	0.176	-1.930	0.697
H17	-2.755	-0.990	-0.637

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5601	2.4769	2.3581	1.4710	1.5547	2.4672	2.4163	1.1038	2.1952	2.1975	3.1525	3.3050	3.3222	2.7722	2.0889	3.2590
C2	1.5601		1.5660	2.4614	2.3840	2.5767	2.9618	3.7059	2.2135	1.0967	1.0950	2.2024	2.2309	3.4017	2.9674	3.3038	4.4191
C3	2.4769	1.5660		1.5486	2.3574	3.4785	4.0414	4.2681	3.3433	2.2098	2.2350	1.0979	1.0978	2.2223	2.1948	3.2917	5.0301
C4	2.3581	2.4614	1.5486		1.4756	3.1809	4.0784	3.4673	3.3047	3.2563	3.1819	2.1812	2.2100	1.0991	1.1114	2.1011	4.2929
N5	1.4710	2.3840	2.3574	1.4756		2.5680	3.6762	2.7793	2.1176	2.9822	3.2572	2.8387	3.3015	2.1293	2.1688	1.0195	3.7388
C6	1.5547	2.5767	3.4785	3.1809	2.5680		1.2144	1.3648	2.1199	3.3908	2.5707	4.3946	3.9696	4.2158	3.0279	2.7133	1.9019
O7	2.4672	2.9618	4.0414	4.0784	3.6762	1.2144		2.2662	2.8958	3.7091	2.4845	4.9987	4.3020	5.1621	3.8127	3.9185	2.3183
O8	2.4163	3.7059	4.2681	3.4673	2.7793	1.3648	2.2662		2.8824	4.5405	3.8499	5.1640	4.7794	4.3204	3.1316	2.4068	0.9770
H9	1.1038	2.2135	3.3433	3.3047	2.1176	2.1199	2.8958	2.8824		2.3584	2.8321	3.7928	4.2457	4.1431	3.8289	2.5569	3.6794
H10	2.1952	1.0967	2.2098	3.2563	2.9822	3.3908	3.7091	4.5405	2.3584		1.7654	2.3436	2.9181	4.0309	3.9501	3.9304	5.2770
H11	2.1975	1.0950	2.2350	3.1819	3.2572	2.5707	2.4845	3.8499	2.8321	1.7654		3.0035	2.4213	4.1914	3.3648	4.0644	4.3596
H12	3.1525	2.2024	1.0979	2.1812	2.8387	4.3946	4.9987	5.1640	3.7928	2.3436	3.0035		1.7715	2.4142	3.0577	3.8006	5.9900
H13	3.3050	2.2309	1.0978	2.2100	3.3015	3.9696	4.3020	4.7794	4.2457	2.9181	2.4213	1.7715		2.7799	2.4108	4.1437	5.4052
H14	3.3222	3.4017	2.2223	1.0991	2.1293	4.2158	5.1621	4.3204	4.1431	4.0309	4.1914	2.4142	2.7799		1.7819	2.5412	5.1547
H15	2.7722	2.9674	2.1948	1.1114	2.1688	3.0279	3.8127	3.1316	3.8289	3.9501	3.3648	3.0577	2.4108	1.7819		2.4623	3.7871
H16	2.0889	3.3038	3.2917	2.1011	1.0195	2.7133	3.9185	2.4068	2.5569	3.9304	4.0644	3.8006	4.1437	2.5412	2.4623		3.3548
H17	3.2590	4.4191	5.0301	4.2929	3.7388	1.9019	2.3183	0.9770	3.6794	5.2770	4.3596	5.9900	5.4052	5.1547	3.7871	3.3548

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.812	C1	C2	H10	110.215
C1	C2	H11	110.495	C1	N5	C4	106.307
C1	N5	H16	112.753	C1	C6	O7	125.556
C1	C6	O8	111.556	C2	C1	N5	103.679
C2	C1	C6	111.635	C2	C1	H9	111.233
C2	C3	C4	104.422	C2	C3	H12	110.301
C2	C3	H13	112.570	C3	C2	H10	110.952
C3	C2	H11	113.076	C3	C4	N5	102.406
C3	C4	H14	113.041	C3	C4	H15	110.115
C4	C3	H12	109.842	C4	C3	H13	112.132
C4	N5	H16	113.456	N5	C1	C6	116.118
N5	C1	H9	109.835	N5	C4	H14	110.740
N5	C4	H15	113.182	C6	C1	H9	104.491
C6	O8	H17	107.460	O7	C6	O8	122.851
H10	C2	H11	107.317	H12	C3	H13	107.576
H14	C4	H15	107.434

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.153
2	C	-0.407
3	C	-0.377
4	C	-0.262
5	N	-0.479
6	C	0.354
7	O	-0.292
8	O	-0.474
9	H	0.227
10	H	0.209
11	H	0.219
12	H	0.201
13	H	0.197
14	H	0.197
15	H	0.170
16	H	0.297
17	H	0.373

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

	x	y	z	Total
	0.047	-1.216	-0.501	1.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.030	5.844	-0.949
y	5.844	-50.116	2.450
z	-0.949	2.450	-48.205

Traceless
	x	y	z
x	2.130	5.844	-0.949
y	5.844	-2.499	2.450
z	-0.949	2.450	0.369

Polar
3z²-r²	0.737
x²-y²	3.086
xy	5.844
xz	-0.949
yz	2.450

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

	x	y	z
x	11.148	0.102	0.118
y	0.102	10.383	0.263
z	0.118	0.263	8.482

<r²> (average value of r²) Å²

<r²>	266.433
(<r²>)^1/2	16.323

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: BLYP/6-311G*

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: BLYP/6-311G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)