CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVTZ

	hartrees
Energy at 0K	-400.446004
Energy at 298.15K
HF Energy	-398.910853
Nuclear repulsion energy	399.117560

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 CCD/cc-pVTZ

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

Geometric Data calculated at CCD/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.147	0.805
C2	0.919	1.248	0.334
C3	1.996	0.493	-0.481
C4	1.461	-0.939	-0.572
N5	0.726	-1.074	0.681
C6	-1.349	0.176	0.001
O7	-1.881	1.165	-0.418
O8	-1.865	-1.057	-0.160
H9	-0.357	0.300	1.841
H10	1.357	1.752	1.191
H11	0.388	1.990	-0.255
H12	2.946	0.498	0.051
H13	2.157	0.934	-1.462
H14	2.252	-1.684	-0.637
H15	0.819	-1.048	-1.458
H16	0.144	-1.896	0.704
H17	-2.693	-0.945	-0.636

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5393	2.4407	2.3149	1.4522	1.5283	2.4259	2.3824	1.0920	2.1686	2.1702	3.1084	3.2599	3.2754	2.7027	2.0550	3.2027
C2	1.5393		1.5474	2.4281	2.3554	2.5301	2.8995	3.6468	2.1906	1.0870	1.0862	2.1798	2.2041	3.3635	2.9139	3.2589	4.3347
C3	2.4407	1.5474		1.5312	2.3278	3.3948	3.9353	4.1728	3.3117	2.1882	2.2092	1.0881	1.0879	2.1972	2.1716	3.2471	4.9073
C4	2.3149	2.4281	1.5312		1.4596	3.0772	3.9519	3.3536	3.2660	3.2190	3.1355	2.1580	2.1868	1.0884	1.0991	2.0693	4.1548
N5	1.4522	2.3554	2.3278	1.4596		2.5162	3.6080	2.7241	2.0992	2.9404	3.2218	2.7919	3.2669	2.1064	2.1414	1.0078	3.6665
C6	1.5283	2.5301	3.3948	3.0772	2.5162		1.1989	1.3454	2.0944	3.3501	2.5245	4.3072	3.8743	4.1028	2.8860	2.6485	1.8621
O7	2.4259	2.8995	3.9353	3.9519	3.6080	1.1989		2.2366	2.8596	3.6627	2.4190	4.8948	4.1771	5.0242	3.6427	3.8376	2.2712
O8	2.3824	3.6468	4.1728	3.3536	2.7241	1.3454	2.2366		2.8494	4.4825	3.7899	5.0599	4.6726	4.1916	2.9815	2.3420	0.9619
H9	1.0920	2.1906	3.3117	3.2660	2.0992	2.0944	2.8596	2.8494		2.3390	2.7941	3.7620	4.1996	4.1089	3.7533	2.5232	3.6255
H10	2.1686	1.0870	2.1882	3.2190	2.9404	3.3501	3.6627	4.4825	2.3390		1.7568	2.3230	2.8893	3.9935	3.8920	3.8756	5.1974
H11	2.1702	1.0862	2.2092	3.1355	3.2218	2.5245	2.4190	3.7899	2.7941	1.7568		2.9773	2.3885	4.1375	3.2961	4.0101	4.2716
H12	3.1084	2.1798	1.0881	2.1580	2.7919	4.3072	4.8948	5.0599	3.7620	2.3230	2.9773		1.7610	2.3905	3.0315	3.7430	5.8608
H13	3.2599	2.2041	1.0879	2.1868	3.2669	3.8743	4.1771	4.6726	4.1996	2.8893	2.3885	1.7610		2.7461	2.3913	4.0932	5.2665
H14	3.2754	3.3635	2.1972	1.0884	2.1064	4.1028	5.0242	4.1916	4.1089	3.9935	4.1375	2.3905	2.7461		1.7695	2.5076	5.0001
H15	2.7027	2.9139	2.1716	1.0991	2.1414	2.8860	3.6427	2.9815	3.7533	3.8920	3.2961	3.0315	2.3913	1.7695		2.4186	3.6087
H16	2.0550	3.2589	3.2471	2.0693	1.0078	2.6485	3.8376	2.3420	2.5232	3.8756	4.0101	3.7430	4.0932	2.5076	2.4186		3.2783
H17	3.2027	4.3347	4.9073	4.1548	3.6665	1.8621	2.2712	0.9619	3.6255	5.1974	4.2716	5.8608	5.2665	5.0001	3.6087	3.2783

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.509	C1	C2	H10	110.135
C1	C2	H11	110.307	C1	N5	C4	105.317
C1	N5	H16	112.047	C1	C6	O7	125.191
C1	C6	O8	111.834	C2	C1	N5	103.843
C2	C1	C6	111.133	C2	C1	H9	111.587
C2	C3	C4	104.131	C2	C3	H12	110.386
C2	C3	H13	112.350	C3	C2	H10	111.129
C3	C2	H11	112.870	C3	C4	N5	102.188
C3	C4	H14	112.931	C3	C4	H15	110.217
C4	C3	H12	109.794	C4	C3	H13	112.108
C4	N5	H16	112.714	N5	C1	C6	115.152
N5	C1	H9	110.401	N5	C4	H14	110.682
N5	C4	H15	112.870	C6	C1	H9	104.902
C6	O8	H17	106.428	O7	C6	O8	122.953
H10	C2	H11	107.885	H12	C3	H13	108.051
H14	C4	H15	107.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CCD/cc-pVTZ

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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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)