CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-398.944812
Energy at 298.15K	-398.957194
HF Energy	-398.944812
Nuclear repulsion energy	395.959052

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3479	3357	15.96
2	A	3449	3328	2.24
3	A	3162	3051	16.52
4	A	3137	3027	10.77
5	A	3114	3004	23.05
6	A	3107	2998	37.11
7	A	3092	2984	13.72
8	A	3062	2955	13.89
9	A	2966	2862	67.04
10	A	1774	1712	150.12
11	A	1575	1520	2.10
12	A	1562	1507	11.36
13	A	1543	1489	1.66
14	A	1474	1422	13.41
15	A	1378	1329	9.51
16	A	1373	1325	4.07
17	A	1362	1314	6.02
18	A	1352	1305	4.69
19	A	1341	1294	13.60
20	A	1288	1243	1.09
21	A	1250	1206	4.59
22	A	1224	1181	8.10
23	A	1210	1168	1.57
24	A	1138	1098	6.47
25	A	1111	1072	38.81
26	A	1090	1052	190.97
27	A	1070	1033	35.95
28	A	1006	970	19.04
29	A	947	914	3.60
30	A	918	886	0.45
31	A	894	863	3.30
32	A	867	837	35.93
33	A	842	812	25.88
34	A	767	741	10.20
35	A	724	699	44.02
36	A	671	647	101.24
37	A	622	601	78.62
38	A	579	559	38.28
39	A	501	483	17.33
40	A	494	477	40.96
41	A	354	342	3.87
42	A	268	258	3.03
43	A	175	169	0.70
44	A	66	64	0.76
45	A	32	31	0.58

Unscaled Zero Point Vibrational Energy (zpe) 31704.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 30591.3 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 B3LYP/3-21G

A	B	C
0.11353	0.05874	0.04727

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.061	0.150	0.826
C2	0.900	1.267	0.338
C3	2.004	0.514	-0.479
C4	1.494	-0.946	-0.575
N5	0.713	-1.093	0.678
C6	-1.354	0.184	0.004
O7	-1.899	1.187	-0.433
O8	-1.844	-1.087	-0.164
H9	-0.358	0.301	1.874
H10	1.336	1.786	1.195
H11	0.349	1.995	-0.260
H12	2.953	0.540	0.063
H13	2.159	0.954	-1.467
H14	2.306	-1.677	-0.620
H15	0.876	-1.061	-1.485
H16	0.133	-1.933	0.715
H17	-2.696	-1.069	-0.671

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5517	2.4700	2.3625	1.4714	1.5324	2.4576	2.3857	1.0993	2.1827	2.1804	3.1337	3.2915	3.3219	2.7719	2.0947	3.2669
C2	1.5517		1.5666	2.4663	2.3908	2.5225	2.9042	3.6500	2.2069	1.0922	1.0920	2.1958	2.2236	3.4006	2.9567	3.3117	4.4053
C3	2.4700	1.5666		1.5498	2.3635	3.4090	3.9612	4.1804	3.3405	2.2053	2.2318	1.0931	1.0929	2.2165	2.1834	3.3040	4.9637
C4	2.3625	2.4663	1.5498		1.4831	3.1181	4.0102	3.3663	3.3135	3.2586	3.1718	2.1782	2.2017	1.0941	1.1061	2.1192	4.1927
N5	1.4714	2.3908	2.3635	1.4831		2.5209	3.6405	2.6922	2.1261	2.9902	3.2476	2.8392	3.2982	2.1366	2.1686	1.0218	3.6661
C6	1.5324	2.5225	3.4090	3.1181	2.5209		1.2226	1.3728	2.1216	3.3496	2.5004	4.3224	3.8858	4.1536	2.9560	2.6827	1.9567
O7	2.4576	2.9042	3.9612	4.0102	3.6405	1.2226		2.2908	2.9125	3.6707	2.3953	4.9204	4.1942	5.0916	3.7226	3.8964	2.4052
O8	2.3857	3.6500	4.1804	3.3663	2.6922	1.3728	2.2908		2.8794	4.4962	3.7845	5.0711	4.6787	4.2173	3.0237	2.3233	0.9913
H9	1.0993	2.2069	3.3405	3.3135	2.1261	2.1216	2.9125	2.8794		2.3526	2.8150	3.7812	4.2335	4.1512	3.8284	2.5640	3.7181
H10	2.1827	1.0922	2.2053	3.2586	2.9902	3.3496	3.6707	4.4962	2.3526		1.7704	2.3340	2.9077	4.0283	3.9363	3.9379	5.2814
H11	2.1804	1.0920	2.2318	3.1718	3.2476	2.5004	2.3953	3.7845	2.8150	1.7704		3.0007	2.4118	4.1769	3.3342	4.0533	4.3400
H12	3.1337	2.1958	1.0931	2.1782	2.8392	4.3224	4.9204	5.0711	3.7812	2.3340	3.0007		1.7734	2.4084	3.0456	3.8072	5.9198
H13	3.2915	2.2236	1.0929	2.2017	3.2982	3.8858	4.1942	4.6787	4.2335	2.9077	2.4118	1.7734		2.7677	2.3887	4.1475	5.3195
H14	3.3219	3.4006	2.2165	1.0941	2.1366	4.1536	5.0916	4.2173	4.1512	4.0283	4.1769	2.4084	2.7677		1.7817	2.5640	5.0394
H15	2.7719	2.9567	2.1834	1.1061	2.1686	2.9560	3.7226	3.0237	3.8284	3.9363	3.3342	3.0456	2.3887	1.7817		2.4804	3.6630
H16	2.0947	3.3117	3.3040	2.1192	1.0218	2.6827	3.8964	2.3233	2.5640	3.9379	4.0533	3.8072	4.1475	2.5640	2.4804		3.2665
H17	3.2669	4.4053	4.9637	4.1927	3.6661	1.9567	2.4052	0.9913	3.7181	5.2814	4.3400	5.9198	5.3195	5.0394	3.6630	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	104.763	C1	C2	H10	110.069
C1	C2	H11	109.905	C1	N5	C4	106.188
C1	N5	H16	113.083	C1	C6	O7	125.891
C1	C6	O8	110.281	C2	C1	N5	104.496
C2	C1	C6	109.744	C2	C1	H9	111.567
C2	C3	C4	104.633	C2	C3	H12	110.018
C2	C3	H13	112.234	C3	C2	H10	110.816
C3	C2	H11	112.955	C3	C4	N5	102.368
C3	C4	H14	112.800	C3	C4	H15	109.455
C4	C3	H12	109.805	C4	C3	H13	111.676
C4	N5	H16	114.299	N5	C1	C6	114.104
N5	C1	H9	110.761	N5	C4	H14	111.107
N5	C4	H15	112.957	C6	C1	H9	106.278
C6	O8	H17	110.686	O7	C6	O8	123.821
H10	C2	H11	108.299	H12	C3	H13	108.436
H14	C4	H15	108.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	C	-0.365
3	C	-0.372
4	C	-0.234
5	N	-0.541
6	C	0.643
7	O	-0.478
8	O	-0.557
9	H	0.237
10	H	0.205
11	H	0.220
12	H	0.207
13	H	0.192
14	H	0.200
15	H	0.171
16	H	0.282
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
	-0.409	-1.113	-0.553	1.308
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.016	5.676	-1.232
y	5.676	-49.623	3.402
z	-1.232	3.402	-47.015

Traceless
	x	y	z
x	3.303	5.676	-1.232
y	5.676	-3.607	3.402
z	-1.232	3.402	0.304

Polar
3z²-r²	0.609
x²-y²	4.607
xy	5.676
xz	-1.232
yz	3.402

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

	x	y	z
x	9.051	0.130	0.190
y	0.130	8.709	0.179
z	0.190	0.179	7.174

<r²> (average value of r²) Å²

<r²>	255.476
(<r²>)^1/2	15.984

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)