CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-401.039499
Energy at 298.15K	-401.051596
HF Energy	-401.039499
Nuclear repulsion energy	391.463417

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3576	42.98
2	A	3446	3428	4.25
3	A	3058	3042	22.48
4	A	3029	3013	17.20
5	A	3013	2998	27.30
6	A	3006	2990	54.94
7	A	2989	2973	23.17
8	A	2949	2933	21.59
9	A	2858	2843	95.68
10	A	1720	1711	254.13
11	A	1489	1481	0.57
12	A	1476	1468	5.24
13	A	1459	1452	0.93
14	A	1399	1392	15.66
15	A	1321	1314	6.68
16	A	1301	1294	9.07
17	A	1291	1284	0.71
18	A	1278	1271	3.34
19	A	1269	1262	18.21
20	A	1218	1211	1.28
21	A	1195	1188	0.89
22	A	1168	1162	6.71
23	A	1165	1159	3.57
24	A	1093	1087	62.24
25	A	1085	1080	125.21
26	A	1065	1060	80.40
27	A	1032	1026	20.54
28	A	957	952	7.70
29	A	913	908	8.55
30	A	890	886	2.01
31	A	875	870	3.75
32	A	845	840	41.91
33	A	803	799	39.75
34	A	748	744	0.77
35	A	702	698	39.16
36	A	646	643	97.71
37	A	602	599	51.70
38	A	571	568	18.77
39	A	489	487	35.78
40	A	460	458	11.29
41	A	330	329	2.74
42	A	246	245	2.53
43	A	179	178	0.21
44	A	59	59	0.30
45	A	27	27	2.30

Unscaled Zero Point Vibrational Energy (zpe) 30653.6 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 30491.1 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/6-31+G**

A	B	C
0.11800	0.05472	0.04396

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.056	0.139	0.792
C2	0.925	1.267	0.331
C3	2.051	0.520	-0.465
C4	1.548	-0.944	-0.565
N5	0.746	-1.090	0.667
C6	-1.391	0.171	-0.009
O7	-1.949	1.181	-0.411
O8	-1.927	-1.079	-0.163
H9	-0.366	0.282	1.844
H10	1.341	1.785	1.205
H11	0.395	2.014	-0.273
H12	2.998	0.551	0.094
H13	2.233	0.963	-1.455
H14	2.366	-1.681	-0.588
H15	0.947	-1.081	-1.492
H16	0.181	-1.941	0.693
H17	-2.784	-0.986	-0.626

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5635	2.4826	2.3640	1.4731	1.5574	2.4729	2.4285	1.1055	2.1981	2.2031	3.1589	3.3117	3.3288	2.7767	2.0962	3.2749
C2	1.5635		1.5684	2.4656	2.3875	2.5843	2.9689	3.7252	2.2187	1.0987	1.0975	2.2057	2.2346	3.4074	2.9720	3.3125	4.4440
C3	2.4826	1.5684		1.5509	2.3617	3.4895	4.0543	4.2976	3.3509	2.2127	2.2387	1.1000	1.0999	2.2268	2.1987	3.3003	5.0669
C4	2.3640	2.4656	1.5509		1.4780	3.1923	4.0947	3.5007	3.3122	3.2601	3.1884	2.1841	2.2135	1.1009	1.1130	2.1084	4.3331
N5	1.4731	2.3875	2.3617	1.4780		2.5716	3.6852	2.7985	2.1223	2.9856	3.2628	2.8446	3.3066	2.1325	2.1685	1.0215	3.7613
C6	1.5574	2.5843	3.4895	3.1923	2.5716		1.2217	1.3687	2.1198	3.3979	2.5804	4.4062	3.9818	4.2280	3.0382	2.7244	1.9135
O7	2.4729	2.9689	4.0543	4.0947	3.6852	1.2217		2.2736	2.8970	3.7150	2.4915	5.0118	4.3159	5.1802	3.8297	3.9367	2.3324
O8	2.4285	3.7252	4.2976	3.5007	2.7985	1.3687	2.2736		2.8834	4.5560	3.8694	5.1934	4.8112	4.3549	3.1660	2.4323	0.9795
H9	1.1055	2.2187	3.3509	3.3122	2.1223	2.1198	2.8970	2.8834		2.3626	2.8390	3.8009	4.2544	4.1508	3.8348	2.5627	3.6821
H10	2.1981	1.0987	2.2127	3.2601	2.9856	3.3979	3.7150	4.5560	2.3626		1.7702	2.3457	2.9237	4.0352	3.9553	3.9365	5.2970
H11	2.2031	1.0975	2.2387	3.1884	3.2628	2.5804	2.4915	3.8694	2.8390	1.7702		3.0082	2.4246	4.1997	3.3715	4.0771	4.3859
H12	3.1589	2.2057	1.1000	2.1841	2.8446	4.4062	5.0118	5.1934	3.8009	2.3457	3.0082		1.7761	2.4181	3.0632	3.8080	6.0260
H13	3.3117	2.2346	1.0999	2.2135	3.3066	3.9818	4.3159	4.8112	4.2544	2.9237	2.4246	1.7761		2.7864	2.4155	4.1544	5.4464
H14	3.3288	3.4074	2.2268	1.1009	2.1325	4.2280	5.1802	4.3549	4.1508	4.0352	4.1997	2.4181	2.7864		1.7862	2.5454	5.1966
H15	2.7767	2.9720	2.1987	1.1130	2.1685	3.0382	3.8297	3.1660	3.8348	3.9553	3.3715	3.0632	2.4155	1.7862		2.4694	3.8313
H16	2.0962	3.3125	3.3003	2.1084	1.0215	2.7244	3.9367	2.4323	2.5627	3.9365	4.0771	3.8080	4.1544	2.5454	2.4694		3.3830
H17	3.2749	4.4440	5.0669	4.3331	3.7613	1.9135	2.3324	0.9795	3.6821	5.2970	4.3859	6.0260	5.4464	5.1966	3.8313	3.3830

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.871	C1	C2	H10	110.088
C1	C2	H11	110.549	C1	N5	C4	106.467
C1	N5	H16	113.089	C1	C6	O7	125.263
C1	C6	O8	112.028	C2	C1	N5	103.630
C2	C1	C6	111.802	C2	C1	H9	111.308
C2	C3	C4	104.444	C2	C3	H12	110.265
C2	C3	H13	112.561	C3	C2	H10	110.893
C3	C2	H11	113.039	C3	C4	N5	102.445
C3	C4	H14	113.122	C3	C4	H15	110.167
C4	C3	H12	109.784	C4	C3	H13	112.111
C4	N5	H16	113.777	N5	C1	C6	116.087
N5	C1	H9	109.964	N5	C4	H14	110.719
N5	C4	H15	112.883	C6	C1	H9	104.218
C6	O8	H17	108.013	O7	C6	O8	122.630
H10	C2	H11	107.418	H12	C3	H13	107.670
H14	C4	H15	107.570

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.085
2	C	-0.253
3	C	-0.262
4	C	-0.194
5	N	-0.324
6	C	0.262
7	O	-0.407
8	O	-0.419
9	H	0.159
10	H	0.144
11	H	0.170
12	H	0.149
13	H	0.140
14	H	0.132
15	H	0.133
16	H	0.289
17	H	0.364

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

	x	y	z	Total
	0.369	-1.241	-0.493	1.386
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.117	6.250	-1.418
y	6.250	-50.903	2.656
z	-1.418	2.656	-49.134

Traceless
	x	y	z
x	1.902	6.250	-1.418
y	6.250	-2.278	2.656
z	-1.418	2.656	0.376

Polar
3z²-r²	0.753
x²-y²	2.786
xy	6.250
xz	-1.418
yz	2.656

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

	x	y	z
x	12.287	-0.081	0.222
y	-0.081	11.487	0.143
z	0.222	0.143	9.690

<r²> (average value of r²) Å²

<r²>	268.463
(<r²>)^1/2	16.385

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: BLYP/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)