CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-400.282726
Energy at 298.15K
HF Energy	-398.806193
Nuclear repulsion energy	398.557973

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 QCISD/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.152	0.812
C2	0.917	1.254	0.331
C3	1.992	0.493	-0.488
C4	1.451	-0.941	-0.573
N5	0.727	-1.071	0.690
C6	-1.350	0.176	0.005
O7	-1.886	1.165	-0.421
O8	-1.843	-1.066	-0.162
H9	-0.356	0.307	1.853
H10	1.360	1.765	1.186
H11	0.379	1.995	-0.259
H12	2.948	0.499	0.039
H13	2.149	0.931	-1.475
H14	2.240	-1.692	-0.641
H15	0.801	-1.052	-1.457
H16	0.138	-1.892	0.716
H17	-2.668	-0.960	-0.648

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5423	2.4442	2.3162	1.4537	1.5307	2.4332	2.3772	1.0962	2.1747	2.1744	3.1148	3.2668	3.2799	2.7063	2.0554	3.1977
C2	1.5423		1.5510	2.4333	2.3599	2.5312	2.9036	3.6393	2.1984	1.0904	1.0899	2.1864	2.2102	3.3730	2.9205	3.2639	4.3257
C3	2.4442	1.5510		1.5354	2.3311	3.3931	3.9365	4.1529	3.3208	2.1957	2.2159	1.0915	1.0912	2.2049	2.1784	3.2522	4.8840
C4	2.3162	2.4333	1.5354		1.4614	3.0703	3.9489	3.3217	3.2723	3.2295	3.1415	2.1656	2.1926	1.0922	1.1026	2.0712	4.1194
N5	1.4537	2.3599	2.3311	1.4614		2.5172	3.6140	2.7074	2.1032	2.9483	3.2283	2.7965	3.2738	2.1091	2.1484	1.0108	3.6505
C6	1.5307	2.5312	3.3931	3.0703	2.5172		1.2032	1.3471	2.1025	3.3563	2.5235	4.3101	3.8738	4.0989	2.8766	2.6457	1.8586
O7	2.4332	2.9036	3.9365	3.9489	3.6140	1.2032		2.2469	2.8725	3.6716	2.4176	4.9013	4.1773	5.0243	3.6348	3.8395	2.2759
O8	2.3772	3.6393	4.1529	3.3217	2.7074	1.3471	2.2469		2.8564	4.4829	3.7841	5.0442	4.6533	4.1591	2.9445	2.3197	0.9631
H9	1.0962	2.1984	3.3208	3.2723	2.1032	2.1025	2.8725	2.8564		2.3487	2.8024	3.7739	4.2120	4.1180	3.7609	2.5244	3.6341
H10	2.1747	1.0904	2.1957	3.2295	2.9483	3.3563	3.6716	4.4829	2.3487		1.7621	2.3329	2.8983	4.0088	3.9037	3.8849	5.1978
H11	2.1744	1.0899	2.2159	3.1415	3.2283	2.5235	2.4176	3.7841	2.8024	1.7621		2.9879	2.3965	4.1483	3.3013	4.0153	4.2623
H12	3.1148	2.1864	1.0915	2.1656	2.7965	4.3101	4.9013	5.0442	3.7739	2.3329	2.9879		1.7654	2.4006	3.0417	3.7509	5.8427
H13	3.2668	2.2102	1.0912	2.1926	3.2738	3.8738	4.1773	4.6533	4.2120	2.8983	2.3965	1.7654		2.7545	2.3983	4.1010	5.2410
H14	3.2799	3.3730	2.2049	1.0922	2.1091	4.0989	5.0243	4.1591	4.1180	4.0088	4.1483	2.4006	2.7545		1.7744	2.5103	4.9630
H15	2.7063	2.9205	2.1784	1.1026	2.1484	2.8766	3.6348	2.9445	3.7609	3.9037	3.3013	3.0417	2.3983	1.7744		2.4229	3.5635
H16	2.0554	3.2639	3.2522	2.0712	1.0108	2.6457	3.8395	2.3197	2.5244	3.8849	4.0153	3.7509	4.1010	2.5103	2.4229		3.2568
H17	3.1977	4.3257	4.8840	4.1194	3.6505	1.8586	2.2759	0.9631	3.6341	5.1978	4.2623	5.8427	5.2410	4.9630	3.5635	3.2568

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.399	C1	C2	H10	110.203
C1	C2	H11	110.213	C1	N5	C4	105.223
C1	N5	H16	111.760	C1	C6	O7	125.324
C1	C6	O8	111.230	C2	C1	N5	103.894
C2	C1	C6	110.908	C2	C1	H9	111.741
C2	C3	C4	104.067	C2	C3	H12	110.459
C2	C3	H13	112.375	C3	C2	H10	111.262
C3	C2	H11	112.921	C3	C4	N5	102.099
C3	C4	H14	113.009	C3	C4	H15	110.252
C4	C3	H12	109.897	C4	C3	H13	112.070
C4	N5	H16	112.540	N5	C1	C6	114.989
N5	C1	H9	110.355	N5	C4	H14	110.536
N5	C4	H15	113.091	C6	C1	H9	105.132
C6	O8	H17	105.928	O7	C6	O8	123.442
H10	C2	H11	107.837	H12	C3	H13	107.960
H14	C4	H15	107.888

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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
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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)