CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-400.280174
Energy at 298.15K
HF Energy	-398.807827
Nuclear repulsion energy	399.713462

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

Rotational Constants (cm^-1) from geometry optimized at CCSD/6-31G(2df,p)

A	B	C
0.11754	0.05886	0.04771

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

Geometric Data calculated at CCSD/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	1.253	0.332
C3	1.992	0.492	-0.487
C4	1.449	-0.942	-0.574
N5	0.725	-1.071	0.689
C6	-1.350	0.177	0.005
O7	-1.883	1.165	-0.422
O8	-1.844	-1.064	-0.162
H9	-0.356	0.307	1.853
H10	1.361	1.764	1.187
H11	0.380	1.995	-0.258
H12	2.947	0.496	0.040
H13	2.150	0.930	-1.474
H14	2.238	-1.693	-0.642
H15	0.800	-1.051	-1.457
H16	0.136	-1.892	0.715
H17	-2.669	-0.957	-0.648

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5422	2.4438	2.3158	1.4534	1.5301	2.4310	2.3765	1.0960	2.1743	2.1742	3.1140	3.2664	3.2793	2.7055	2.0550	3.1969
C2	1.5422		1.5508	2.4330	2.3596	2.5308	2.9016	3.6388	2.1980	1.0902	1.0896	2.1860	2.2098	3.3725	2.9199	3.2635	4.3250
C3	2.4438	1.5508		1.5353	2.3307	3.3923	3.9336	4.1527	3.3204	2.1953	2.2156	1.0913	1.0909	2.2044	2.1781	3.2518	4.8834
C4	2.3158	2.4330	1.5353		1.4612	3.0691	3.9454	3.3216	3.2718	3.2290	3.1410	2.1652	2.1923	1.0920	1.1024	2.0709	4.1188
N5	1.4534	2.3596	2.3307	1.4612		2.5161	3.6110	2.7070	2.1030	2.9477	3.2279	2.7958	3.2733	2.1088	2.1479	1.0107	3.6497
C6	1.5301	2.5308	3.3923	3.0691	2.5161		1.2016	1.3460	2.1018	3.3558	2.5236	4.3090	3.8733	4.0975	2.8752	2.6443	1.8578
O7	2.4310	2.9016	3.9336	3.9454	3.6110	1.2016		2.2444	2.8710	3.6702	2.4164	4.8984	4.1746	5.0205	3.6308	3.8364	2.2739
O8	2.3765	3.6388	4.1527	3.3216	2.7070	1.3460	2.2444		2.8551	4.4820	3.7837	5.0435	4.6534	4.1589	2.9446	2.3192	0.9629
H9	1.0960	2.1980	3.3204	3.2718	2.1030	2.1018	2.8710	2.8551		2.3483	2.8019	3.7731	4.2114	4.1175	3.7600	2.5242	3.6328
H10	2.1743	1.0902	2.1953	3.2290	2.9477	3.3558	3.6702	4.4820	2.3483		1.7618	2.3323	2.8978	4.0081	3.9029	3.8843	5.1967
H11	2.1742	1.0896	2.2156	3.1410	3.2279	2.5236	2.4164	3.7837	2.8019	1.7618		2.9874	2.3962	4.1476	3.3006	4.0147	4.2618
H12	3.1140	2.1860	1.0913	2.1652	2.7958	4.3090	4.8984	5.0435	3.7731	2.3323	2.9874		1.7651	2.4002	3.0413	3.7501	5.8417
H13	3.2664	2.2098	1.0909	2.1923	3.2733	3.8733	4.1746	4.6534	4.2114	2.8978	2.3962	1.7651		2.7539	2.3981	4.1005	5.2407
H14	3.2793	3.3725	2.2044	1.0920	2.1088	4.0975	5.0205	4.1589	4.1175	4.0081	4.1476	2.4002	2.7539		1.7741	2.5100	4.9622
H15	2.7055	2.9199	2.1781	1.1024	2.1479	2.8752	3.6308	2.9446	3.7600	3.9029	3.3006	3.0413	2.3981	1.7741		2.4223	3.5630
H16	2.0550	3.2635	3.2518	2.0709	1.0107	2.6443	3.8364	2.3192	2.5242	3.8843	4.0147	3.7501	4.1005	2.5100	2.4223		3.2559
H17	3.1969	4.3250	4.8834	4.1188	3.6497	1.8578	2.2739	0.9629	3.6328	5.1967	4.2618	5.8417	5.2407	4.9622	3.5630	3.2559

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.392	C1	C2	H10	110.194
C1	C2	H11	110.218	C1	N5	C4	105.221
C1	N5	H16	111.757	C1	C6	O7	125.298
C1	C6	O8	111.278	C2	C1	N5	103.898
C2	C1	C6	110.926	C2	C1	H9	111.738
C2	C3	C4	104.066	C2	C3	H12	110.450
C2	C3	H13	112.377	C3	C2	H10	111.256
C3	C2	H11	112.926	C3	C4	N5	102.097
C3	C4	H14	113.002	C3	C4	H15	110.254
C4	C3	H12	109.893	C4	C3	H13	112.076
C4	N5	H16	112.532	N5	C1	C6	114.960
N5	C1	H9	110.371	N5	C4	H14	110.542
N5	C4	H15	113.083	C6	C1	H9	105.124
C6	O8	H17	105.957	O7	C6	O8	123.419
H10	C2	H11	107.847	H12	C3	H13	107.966
H14	C4	H15	107.896

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

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

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)