CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/cc-pVTZ

	hartrees
Energy at 0K	-400.580379
Energy at 298.15K
HF Energy	-398.911806
Nuclear repulsion energy	401.288661

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=FULL/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	0.150	0.806
C2	0.915	1.243	0.332
C3	1.983	0.488	-0.483
C4	1.443	-0.935	-0.573
N5	0.723	-1.067	0.684
C6	-1.337	0.175	0.001
O7	-1.871	1.163	-0.417
O8	-1.847	-1.056	-0.159
H9	-0.356	0.306	1.838
H10	1.357	1.746	1.183
H11	0.384	1.981	-0.256
H12	2.930	0.487	0.045
H13	2.142	0.926	-1.462
H14	2.228	-1.681	-0.646
H15	0.794	-1.037	-1.450
H16	0.140	-1.887	0.712
H17	-2.675	-0.945	-0.635

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5317	2.4291	2.3032	1.4467	1.5197	2.4177	2.3716	1.0884	2.1595	2.1598	3.0922	3.2465	3.2620	2.6847	2.0479	3.1901
C2	1.5317		1.5410	2.4170	2.3448	2.5139	2.8866	3.6275	2.1825	1.0833	1.0826	2.1710	2.1958	3.3506	2.8962	3.2465	4.3140
C3	2.4291	1.5410		1.5245	2.3166	3.3692	3.9137	4.1424	3.3003	2.1798	2.1996	1.0844	1.0842	2.1882	2.1620	3.2345	4.8756
C4	2.3032	2.4170	1.5245		1.4546	3.0482	3.9261	3.3187	3.2546	3.2064	3.1188	2.1485	2.1778	1.0845	1.0958	2.0628	4.1188
N5	1.4467	2.3448	2.3166	1.4546		2.5009	3.5942	2.7052	2.0935	2.9268	3.2078	2.7738	3.2543	2.0996	2.1350	1.0061	3.6473
C6	1.5197	2.5139	3.3692	3.0482	2.5009		1.1981	1.3430	2.0868	3.3351	2.5072	4.2783	3.8474	4.0704	2.8485	2.6343	1.8575
O7	2.4177	2.8866	3.9137	3.9261	3.5942	1.1981		2.2342	2.8491	3.6505	2.4047	4.8708	4.1538	4.9940	3.6070	3.8238	2.2661
O8	2.3716	3.6275	4.1424	3.3187	2.7052	1.3430	2.2342		2.8406	4.4637	3.7700	5.0246	4.6411	4.1510	2.9395	2.3234	0.9613
H9	1.0884	2.1825	3.3003	3.2546	2.0935	2.0868	2.8491	2.8406		2.3321	2.7817	3.7478	4.1849	4.0981	3.7332	2.5142	3.6137
H10	2.1595	1.0833	2.1798	3.2064	2.9268	3.3351	3.6505	4.4637	2.3321		1.7531	2.3137	2.8781	3.9809	3.8726	3.8601	5.1775
H11	2.1598	1.0826	2.1996	3.1188	3.2078	2.5072	2.4047	3.7700	2.7817	1.7531		2.9673	2.3784	4.1181	3.2716	3.9944	4.2498
H12	3.0922	2.1710	1.0844	2.1485	2.7738	4.2783	4.8708	5.0246	3.7478	2.3137	2.9673		1.7564	2.3815	3.0203	3.7234	5.8249
H13	3.2465	2.1958	1.0842	2.1778	3.2543	3.8474	4.1538	4.6411	4.1849	2.8781	2.3784	1.7564		2.7329	2.3818	4.0799	5.2331
H14	3.2620	3.3506	2.1882	1.0845	2.0996	4.0704	4.9940	4.1510	4.0981	3.9809	4.1181	2.3815	2.7329		1.7649	2.4990	4.9574
H15	2.6847	2.8962	2.1620	1.0958	2.1350	2.8485	3.6070	2.9395	3.7332	3.8726	3.2716	3.0203	2.3818	1.7649		2.4130	3.5643
H16	2.0479	3.2465	3.2345	2.0628	1.0061	2.6343	3.8238	2.3234	2.5142	3.8601	3.9944	3.7234	4.0799	2.4990	2.4130		3.2600
H17	3.1901	4.3140	4.8756	4.1188	3.6473	1.8575	2.2661	0.9613	3.6137	5.1775	4.2498	5.8249	5.2331	4.9574	3.5643	3.2600

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.472	C1	C2	H10	110.160
C1	C2	H11	110.220	C1	N5	C4	105.097
C1	N5	H16	111.971	C1	C6	O7	125.231
C1	C6	O8	111.735	C2	C1	N5	103.823
C2	C1	C6	110.946	C2	C1	H9	111.693
C2	C3	C4	104.086	C2	C3	H12	110.356
C2	C3	H13	112.370	C3	C2	H10	111.124
C3	C2	H11	112.777	C3	C4	N5	102.061
C3	C4	H14	112.930	C3	C4	H15	110.118
C4	C3	H12	109.723	C4	C3	H13	112.095
C4	N5	H16	112.654	N5	C1	C6	114.917
N5	C1	H9	110.555	N5	C4	H14	110.730
N5	C4	H15	112.920	C6	C1	H9	105.087
C6	O8	H17	106.253	O7	C6	O8	123.001
H10	C2	H11	108.072	H12	C3	H13	108.179
H14	C4	H15	108.092

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)