CCCBDB calculation results Page

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

Energy calculated at M06-2X/cc-pVDZ

	hartrees
Energy at 0K	-401.025953
Energy at 298.15K	-401.038557
HF Energy	-401.025953
Nuclear repulsion energy	399.775334

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 M06-2X/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3770	3770	96.87
2	A	3564	3564	9.66
3	A	3169	3169	15.48
4	A	3147	3147	11.14
5	A	3127	3127	32.22
6	A	3114	3114	25.55
7	A	3090	3090	19.32
8	A	3083	3083	16.37
9	A	2980	2980	66.99
10	A	1895	1895	265.75
11	A	1503	1503	0.55
12	A	1481	1481	6.50
13	A	1459	1459	3.86
14	A	1448	1448	24.54
15	A	1392	1392	42.18
16	A	1369	1369	4.25
17	A	1326	1326	16.54
18	A	1317	1317	4.45
19	A	1307	1307	2.58
20	A	1259	1259	13.16
21	A	1247	1247	1.45
22	A	1224	1224	18.99
23	A	1207	1207	92.18
24	A	1192	1192	137.76
25	A	1161	1161	9.21
26	A	1105	1105	1.46
27	A	1085	1085	2.99
28	A	1016	1016	3.95
29	A	978	978	8.35
30	A	947	947	10.56
31	A	929	929	15.71
32	A	917	917	55.67
33	A	855	855	15.32
34	A	786	786	4.02
35	A	771	771	34.96
36	A	688	688	102.13
37	A	634	634	39.34
38	A	602	602	10.38
39	A	517	517	34.82
40	A	512	512	13.20
41	A	370	370	1.33
42	A	272	272	2.94
43	A	193	193	0.32
44	A	69	69	0.05
45	A	49	49	1.79

Unscaled Zero Point Vibrational Energy (zpe) 32061.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32061.8 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 M06-2X/cc-pVDZ

A	B	C
0.11783	0.05900	0.04764

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

Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.044	0.158	0.815
C2	0.917	1.256	0.323
C3	1.985	0.490	-0.495
C4	1.444	-0.943	-0.567
N5	0.725	-1.066	0.696
C6	-1.347	0.176	0.012
O7	-1.889	1.161	-0.417
O8	-1.831	-1.068	-0.168
H9	-0.349	0.319	1.863
H10	1.367	1.777	1.176
H11	0.368	1.996	-0.274
H12	2.948	0.499	0.032
H13	2.137	0.923	-1.492
H14	2.240	-1.698	-0.634
H15	0.786	-1.059	-1.454
H16	0.128	-1.890	0.729
H17	-2.660	-0.972	-0.664

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5397	2.4378	2.3111	1.4511	1.5304	2.4342	2.3798	1.1027	2.1776	2.1752	3.1118	3.2657	3.2808	2.7057	2.0579	3.2105
C2	1.5397		1.5479	2.4305	2.3601	2.5271	2.9027	3.6320	2.2023	1.0966	1.0969	2.1875	2.2119	3.3754	2.9214	3.2690	4.3278
C3	2.4378	1.5479		1.5334	2.3299	3.3846	3.9317	4.1346	3.3215	2.1974	2.2197	1.0980	1.0977	2.2074	2.1812	3.2573	4.8724
C4	2.3111	2.4305	1.5334		1.4591	3.0627	3.9444	3.3022	3.2733	3.2316	3.1432	2.1677	2.1950	1.0988	1.1104	2.0759	4.1056
N5	1.4511	2.3601	2.3299	1.4591		2.5106	3.6096	2.6980	2.1057	2.9541	3.2315	2.7989	3.2771	2.1126	2.1507	1.0177	3.6488
C6	1.5304	2.5271	3.3846	3.0627	2.5106		1.2031	1.3470	2.1075	3.3592	2.5169	4.3071	3.8674	4.0983	2.8680	2.6383	1.8708
O7	2.4342	2.9027	3.9317	3.9444	3.6096	1.2031		2.2433	2.8772	3.6770	2.4108	4.9024	4.1731	5.0265	3.6273	3.8330	2.2816
O8	2.3798	3.6320	4.1346	3.3022	2.6980	1.3470	2.2433		2.8716	4.4865	3.7728	5.0334	4.6327	4.1460	2.9160	2.3067	0.9705
H9	1.1027	2.2023	3.3215	3.2733	2.1057	2.1075	2.8772	2.8716		2.3538	2.8088	3.7753	4.2185	4.1235	3.7667	2.5291	3.6597
H10	2.1776	1.0966	2.1974	3.2316	2.9541	3.3592	3.6770	4.4865	2.3538		1.7743	2.3326	2.9049	4.0138	3.9113	3.8965	5.2117
H11	2.1752	1.0969	2.2197	3.1432	3.2315	2.5169	2.4108	3.7728	2.8088	1.7743		2.9980	2.4000	4.1563	3.3014	4.0204	4.2581
H12	3.1118	2.1875	1.0980	2.1677	2.7989	4.3071	4.9024	5.0334	3.7753	2.3326	2.9980		1.7778	2.4021	3.0512	3.7609	5.8393
H13	3.2657	2.2119	1.0977	2.1950	3.2771	3.8674	4.1731	4.6327	4.2185	2.9049	2.4000	1.7778		2.7602	2.3994	4.1088	5.2238
H14	3.2808	3.3754	2.2074	1.0988	2.1126	4.0983	5.0265	4.1460	4.1235	4.0138	4.1563	2.4021	2.7602		1.7874	2.5204	4.9536
H15	2.7057	2.9214	2.1812	1.1104	2.1507	2.8680	3.6273	2.9160	3.7667	3.9113	3.3014	3.0512	2.3994	1.7874		2.4263	3.5365
H16	2.0579	3.2690	3.2573	2.0759	1.0177	2.6383	3.8330	2.3067	2.5291	3.8965	4.0204	3.7609	4.1088	2.5204	2.4263		3.2492
H17	3.2105	4.3278	4.8724	4.1056	3.6488	1.8708	2.2816	0.9705	3.6597	5.2117	4.2581	5.8393	5.2238	4.9536	3.5365	3.2492

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.288	C1	C2	H10	110.251
C1	C2	H11	110.044	C1	N5	C4	105.142
C1	N5	H16	111.728	C1	C6	O7	125.455
C1	C6	O8	111.438	C2	C1	N5	104.166
C2	C1	C6	110.800	C2	C1	H9	111.843
C2	C3	C4	104.143	C2	C3	H12	110.375
C2	C3	H13	112.339	C3	C2	H10	111.238
C3	C2	H11	113.024	C3	C4	N5	102.230
C3	C4	H14	112.948	C3	C4	H15	110.153
C4	C3	H12	109.823	C4	C3	H13	112.009
C4	N5	H16	112.669	N5	C1	C6	114.694
N5	C1	H9	110.334	N5	C4	H14	110.571
N5	C4	H15	112.949	C6	C1	H9	105.180
C6	O8	H17	106.524	O7	C6	O8	123.107
H10	C2	H11	107.977	H12	C3	H13	108.128
H14	C4	H15	108.013

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.083
2	C	-0.006
3	C	-0.048
4	C	0.026
5	N	-0.205
6	C	0.222
7	O	-0.251
8	O	-0.210
9	H	0.054
10	H	0.041
11	H	0.052
12	H	0.044
13	H	0.035
14	H	0.035
15	H	0.018
16	H	0.100
17	H	0.174

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

	x	y	z	Total
	-0.048	-1.320	-0.351	1.367
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.893	5.519	-1.013
y	5.519	-49.353	2.598
z	-1.013	2.598	-47.101

Traceless
	x	y	z
x	2.334	5.519	-1.013
y	5.519	-2.856	2.598
z	-1.013	2.598	0.522

Polar
3z²-r²	1.045
x²-y²	3.460
xy	5.519
xz	-1.013
yz	2.598

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

	x	y	z
x	9.923	0.036	0.040
y	0.036	9.519	0.207
z	0.040	0.207	8.033

<r²> (average value of r²) Å²

<r²>	252.923
(<r²>)^1/2	15.904

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: M06-2X/cc-pVDZ

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: M06-2X/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)