CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-395.782109
Energy at 298.15K	-395.793497
HF Energy	-395.782109
Nuclear repulsion energy	383.192359

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3479	3219	28.81
2	A	3364	3113	2.89
3	A	3353	3102	0.27
4	A	3335	3085	4.02
5	A	3306	3059	6.39
6	A	3253	3010	3.25
7	A	3243	3001	3.03
8	A	3223	2982	2.63
9	A	3169	2932	15.40
10	A	1781	1648	47.47
11	A	1629	1507	1.88
12	A	1618	1497	2.05
13	A	1611	1491	0.79
14	A	1478	1368	2.72
15	A	1419	1313	11.24
16	A	1401	1296	6.11
17	A	1382	1278	9.99
18	A	1375	1272	1.37
19	A	1335	1235	6.10
20	A	1305	1207	1.83
21	A	1297	1200	5.98
22	A	1256	1162	3.83
23	A	1209	1119	6.10
24	A	1178	1090	6.80
25	A	1118	1035	2.66
26	A	1114	1031	81.32
27	A	1093	1012	37.95
28	A	1054	975	10.21
29	A	969	897	4.01
30	A	946	875	0.72
31	A	937	867	6.25
32	A	884	818	10.14
33	A	825	763	4.27
34	A	757	701	1.72
35	A	702	650	7.19
36	A	623	576	34.18
37	A	596	552	36.17
38	A	547	506	18.16
39	A	475	439	6.34
40	A	420	389	19.89
41	A	278	257	5.10
42	A	204	189	1.68
43	A	150	139	0.53
44	A	64	60	0.40
45	A	41	38	0.44

Unscaled Zero Point Vibrational Energy (zpe) 32398.1 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 29974.7 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/STO-3G

A	B	C
0.10881	0.05378	0.04354

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.142	0.815
C2	0.935	1.273	0.347
C3	2.054	0.528	-0.473
C4	1.545	-0.945	-0.585
N5	0.753	-1.103	0.670
C6	-1.402	0.181	-0.006
O7	-1.973	1.202	-0.428
O8	-1.912	-1.110	-0.152
H9	-0.352	0.278	1.875
H10	1.366	1.785	1.221
H11	0.398	2.027	-0.251
H12	3.007	0.553	0.078
H13	2.224	0.983	-1.462
H14	2.363	-1.686	-0.628
H15	0.932	-1.067	-1.509
H16	0.163	-1.962	0.679
H17	-2.788	-1.003	-0.640

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5706	2.4964	2.3842	1.4881	1.5826	2.5236	2.4435	1.1107	2.2059	2.2111	3.1710	3.3255	3.3538	2.7974	2.1187	3.3063
C2	1.5706		1.5751	2.4821	2.4046	2.6030	3.0097	3.7454	2.2324	1.1007	1.1015	2.2108	2.2400	3.4280	2.9863	3.3421	4.4737
C3	2.4964	1.5751		1.5621	2.3781	3.5041	4.0831	4.3023	3.3715	2.2187	2.2446	1.1013	1.1016	2.2410	2.2074	3.3316	5.0810
C4	2.3842	2.4821	1.5621		1.4920	3.2068	4.1241	3.4875	3.3388	3.2780	3.2026	2.1956	2.2238	1.1053	1.1149	2.1313	4.3338
N5	1.4881	2.4046	2.3781	1.4920		2.5972	3.7344	2.7884	2.1403	3.0030	3.2812	2.8586	3.3249	2.1488	2.1858	1.0421	3.7770
C6	1.5826	2.6030	3.5041	3.2068	2.5972		1.2438	1.3951	2.1563	3.4260	2.5895	4.4253	3.9883	4.2483	3.0430	2.7398	1.9303
O7	2.5236	3.0097	4.0831	4.1241	3.7344	1.2438		2.3288	2.9639	3.7689	2.5163	5.0476	4.3279	5.2140	3.8411	3.9743	2.3603
O8	2.4435	3.7454	4.3023	3.4875	2.7884	1.3951	2.3288		2.9095	4.5831	3.8962	5.1973	4.8164	4.3400	3.1512	2.3918	1.0091
H9	1.1107	2.2324	3.3715	3.3388	2.1403	2.1563	2.9639	2.9095		2.3776	2.8538	3.8201	4.2743	4.1831	3.8610	2.5903	3.7285
H10	2.2059	1.1007	2.2187	3.2780	3.0030	3.4260	3.7689	4.5831	2.3776		1.7782	2.3493	2.9283	4.0575	3.9711	3.9720	5.3378
H11	2.2111	1.1015	2.2446	3.2026	3.2812	2.5895	2.5163	3.8962	2.8538	1.7782		3.0149	2.4268	4.2180	3.3816	4.1020	4.4137
H12	3.1710	2.2108	1.1013	2.1956	2.8586	4.4253	5.0476	5.1973	3.8201	2.3493	3.0149		1.7800	2.4343	3.0732	3.8436	6.0434
H13	3.3255	2.2400	1.1016	2.2238	3.3249	3.9883	4.3279	4.8164	4.2743	2.9283	2.4268	1.7800		2.7999	2.4231	4.1834	5.4533
H14	3.3538	3.4280	2.2410	1.1053	2.1488	4.2483	5.2140	4.3400	4.1831	4.0575	4.2180	2.4343	2.7999		1.7911	2.5743	5.1968
H15	2.7974	2.9863	2.2074	1.1149	2.1858	3.0430	3.8411	3.1512	3.8610	3.9711	3.3816	3.0732	2.4231	1.7911		2.4859	3.8208
H16	2.1187	3.3421	3.3316	2.1313	1.0421	2.7398	3.9743	2.3918	2.5903	3.9720	4.1020	3.8436	4.1834	2.5743	2.4859		3.3719
H17	3.3063	4.4737	5.0810	4.3338	3.7770	1.9303	2.3603	1.0091	3.7285	5.3378	4.4137	6.0434	5.4533	5.1968	3.8208	3.3719

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.043	C1	C2	H10	110.088
C1	C2	H11	110.445	C1	N5	C4	106.264
C1	N5	H16	112.532	C1	C6	O7	126.043
C1	C6	O8	110.129	C2	C1	N5	103.617
C2	C1	C6	111.278	C2	C1	H9	111.575
C2	C3	C4	104.597	C2	C3	H12	110.132
C2	C3	H13	112.413	C3	C2	H10	110.783
C3	C2	H11	112.793	C3	C4	N5	102.254
C3	C4	H14	113.195	C3	C4	H15	109.972
C4	C3	H12	109.839	C4	C3	H13	112.044
C4	N5	H16	113.303	N5	C1	C6	115.480
N5	C1	H9	110.036	N5	C4	H14	110.771
N5	C4	H15	113.162	C6	C1	H9	105.022
C6	O8	H17	105.684	O7	C6	O8	123.777
H10	C2	H11	107.697	H12	C3	H13	107.807
H14	C4	H15	107.555

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.013
2	C	-0.134
3	C	-0.130
4	C	-0.072
5	N	-0.280
6	C	0.160
7	O	-0.198
8	O	-0.196
9	H	0.083
10	H	0.076
11	H	0.079
12	H	0.076
13	H	0.072
14	H	0.076
15	H	0.058
16	H	0.154
17	H	0.189

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

	x	y	z	Total
	-0.754	-0.263	-1.028	1.302
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.074	4.124	-0.744
y	4.124	-46.853	3.632
z	-0.744	3.632	-43.950

Traceless
	x	y	z
x	4.327	4.124	-0.744
y	4.124	-4.341	3.632
z	-0.744	3.632	0.014

Polar
3z²-r²	0.027
x²-y²	5.779
xy	4.124
xz	-0.744
yz	3.632

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

	x	y	z
x	6.623	0.181	0.346
y	0.181	5.884	0.073
z	0.346	0.073	4.514

<r²> (average value of r²) Å²

<r²>	270.701
(<r²>)^1/2	16.453

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: BLYP/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)