CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-400.877337
Energy at 298.15K	-400.889663
HF Energy	-400.877337
Nuclear repulsion energy	393.420921

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3489	35.55
2	A	3614	3461	6.83
3	A	3163	3029	24.32
4	A	3140	3007	14.38
5	A	3116	2984	37.07
6	A	3106	2975	33.53
7	A	3087	2956	19.52
8	A	3038	2909	22.74
9	A	2948	2823	96.98
10	A	1755	1680	196.11
11	A	1567	1501	1.90
12	A	1552	1487	9.45
13	A	1532	1467	2.96
14	A	1484	1421	20.02
15	A	1390	1332	10.60
16	A	1379	1321	11.09
17	A	1371	1313	0.19
18	A	1354	1297	9.71
19	A	1346	1289	30.75
20	A	1287	1232	3.45
21	A	1254	1201	1.60
22	A	1232	1180	11.53
23	A	1222	1170	8.31
24	A	1177	1128	22.07
25	A	1139	1091	4.24
26	A	1129	1081	186.97
27	A	1100	1053	73.57
28	A	1013	970	6.85
29	A	979	938	12.62
30	A	949	909	1.75
31	A	935	895	7.27
32	A	884	846	10.23
33	A	817	783	39.23
34	A	809	775	9.39
35	A	709	679	59.46
36	A	657	630	135.03
37	A	629	603	69.48
38	A	565	541	81.48
39	A	509	488	25.62
40	A	481	461	32.05
41	A	336	322	4.37
42	A	259	248	3.36
43	A	187	179	0.52
44	A	37	36	1.47
45	A	31	29	0.69

Unscaled Zero Point Vibrational Energy (zpe) 31954.4 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 30602.7 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 B3PW91/6-31G

A	B	C
0.12232	0.05459	0.04362

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.059	0.148	0.799
C2	0.909	1.259	0.326
C3	2.024	0.513	-0.462
C4	1.531	-0.942	-0.560
N5	0.718	-1.084	0.660
C6	-1.365	0.177	-0.001
O7	-1.923	1.186	-0.418
O8	-1.888	-1.081	-0.164
H9	-0.360	0.295	1.847
H10	1.329	1.781	1.190
H11	0.378	1.998	-0.280
H12	2.964	0.548	0.097
H13	2.205	0.951	-1.448
H14	2.348	-1.669	-0.574
H15	0.941	-1.081	-1.486
H16	0.163	-1.934	0.712
H17	-2.743	-1.071	-0.641

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5479	2.4632	2.3589	1.4640	1.5315	2.4565	2.4050	1.0994	2.1783	2.1857	3.1297	3.2899	3.3142	2.7809	2.0959	3.2808
C2	1.5479		1.5565	2.4529	2.3751	2.5393	2.9291	3.6798	2.2028	1.0929	1.0928	2.1872	2.2186	3.3848	2.9595	3.3020	4.4387
C3	2.4632	1.5565		1.5396	2.3490	3.4369	4.0050	4.2356	3.3263	2.1955	2.2243	1.0941	1.0939	2.2090	2.1821	3.2913	5.0271
C4	2.3589	2.4529	1.5396		1.4728	3.1540	4.0596	3.4447	3.3010	3.2428	3.1698	2.1691	2.1971	1.0940	1.1066	2.1149	4.2767
N5	1.4640	2.3751	2.3490	1.4728		2.5231	3.6465	2.7336	2.1150	2.9771	3.2402	2.8329	3.2861	2.1262	2.1576	1.0164	3.6978
C6	1.5315	2.5393	3.4369	3.1540	2.5231		1.2270	1.3721	2.1065	3.3535	2.5360	4.3459	3.9289	4.1856	3.0169	2.7012	1.9662
O7	2.4565	2.9291	4.0050	4.0596	3.6465	1.2270		2.2820	2.8927	3.6761	2.4440	4.9560	4.2613	5.1402	3.8057	3.9200	2.4120
O8	2.4050	3.6798	4.2356	3.4447	2.7336	1.3721	2.2820		2.8760	4.5136	3.8247	5.1252	4.7470	4.2964	3.1229	2.3877	0.9790
H9	1.0994	2.2028	3.3263	3.3010	2.1150	2.1065	2.8927	2.8760		2.3434	2.8226	3.7651	4.2267	4.1292	3.8329	2.5555	3.7058
H10	2.1783	1.0929	2.1955	3.2428	2.9771	3.3535	3.6761	4.5136	2.3434		1.7639	2.3217	2.9007	4.0066	3.9366	3.9229	5.2976
H11	2.1857	1.0928	2.2243	3.1698	3.2402	2.5360	2.4440	3.8247	2.8226	1.7639		2.9889	2.4076	4.1728	3.3534	4.0606	4.3919
H12	3.1297	2.1872	1.0941	2.1691	2.8329	4.3459	4.9560	5.1252	3.7651	2.3217	2.9889		1.7683	2.3968	3.0414	3.7927	5.9782
H13	3.2899	2.2186	1.0939	2.1971	3.2861	3.9289	4.2613	4.7470	4.2267	2.9007	2.4076	1.7683		2.7661	2.3930	4.1424	5.4060
H14	3.3142	3.3848	2.2090	1.0940	2.1262	4.1856	5.1402	4.2964	4.1292	4.0066	4.1728	2.3968	2.7661		1.7770	2.5490	5.1266
H15	2.7809	2.9595	2.1821	1.1066	2.1576	3.0169	3.8057	3.1229	3.8329	3.9366	3.3534	3.0414	2.3930	1.7770		2.4827	3.7799
H16	2.0959	3.3020	3.2913	2.1149	1.0164	2.7012	3.9200	2.3877	2.5555	3.9229	4.0606	3.7927	4.1424	2.5490	2.4827		3.3195
H17	3.2808	4.4387	5.0271	4.2767	3.6978	1.9662	2.4120	0.9790	3.7058	5.2976	4.3919	5.9782	5.4060	5.1266	3.7799	3.3195

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.014	C1	C2	H10	109.951
C1	C2	H11	110.537	C1	N5	C4	106.883
C1	N5	H16	114.130	C1	C6	O7	125.518
C1	C6	O8	111.729	C2	C1	N5	104.065
C2	C1	C6	111.096	C2	C1	H9	111.501
C2	C3	C4	104.796	C2	C3	H12	109.981
C2	C3	H13	112.499	C3	C2	H10	110.711
C3	C2	H11	113.025	C3	C4	N5	102.461
C3	C4	H14	112.931	C3	C4	H15	110.021
C4	C3	H12	109.736	C4	C3	H13	111.975
C4	N5	H16	115.110	N5	C1	C6	114.748
N5	C1	H9	110.383	N5	C4	H14	110.999
N5	C4	H15	112.770	C6	C1	H9	105.207
C6	O8	H17	112.427	O7	C6	O8	122.707
H10	C2	H11	107.607	H12	C3	H13	107.837
H14	C4	H15	107.706

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.081
2	C	-0.328
3	C	-0.309
4	C	-0.156
5	N	-0.585
6	C	0.498
7	O	-0.419
8	O	-0.580
9	H	0.214
10	H	0.173
11	H	0.201
12	H	0.176
13	H	0.161
14	H	0.172
15	H	0.141
16	H	0.321
17	H	0.401

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

	x	y	z	Total
	0.081	-1.276	-0.406	1.342
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.460	6.180	-1.236
y	6.180	-49.894	3.427
z	-1.236	3.427	-47.360

Traceless
	x	y	z
x	4.166	6.180	-1.236
y	6.180	-3.984	3.427
z	-1.236	3.427	-0.183

Polar
3z²-r²	-0.365
x²-y²	5.433
xy	6.180
xz	-1.236
yz	3.427

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

	x	y	z
x	9.752	0.009	0.120
y	0.009	9.248	0.056
z	0.120	0.056	7.459

<r²> (average value of r²) Å²

<r²>	266.980
(<r²>)^1/2	16.340

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)