CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-394.127820
Energy at 298.15K	-394.139767
HF Energy	-393.699682
Nuclear repulsion energy	387.510306

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 MP2=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3857	3429	20.38
2	A	3659	3252	1.99
3	A	3541	3147	2.71
4	A	3533	3141	0.15
5	A	3495	3107	6.22
6	A	3423	3043	2.60
7	A	3418	3038	3.55
8	A	3413	3034	0.82
9	A	3361	2988	11.30
10	A	1845	1640	35.40
11	A	1728	1536	3.02
12	A	1716	1525	0.82
13	A	1704	1514	0.25
14	A	1594	1417	2.57
15	A	1539	1368	3.21
16	A	1522	1353	18.78
17	A	1495	1328	10.62
18	A	1476	1312	0.17
19	A	1443	1283	7.10
20	A	1410	1254	7.69
21	A	1391	1236	4.24
22	A	1355	1205	2.50
23	A	1300	1156	4.98
24	A	1264	1124	20.14
25	A	1250	1111	115.60
26	A	1215	1080	4.23
27	A	1191	1058	1.80
28	A	1126	1001	14.18
29	A	1055	937	3.94
30	A	1016	904	1.79
31	A	1009	897	6.15
32	A	993	883	13.33
33	A	891	792	2.44
34	A	830	738	0.73
35	A	774	688	9.12
36	A	658	585	13.38
37	A	622	553	58.18
38	A	584	519	28.89
39	A	524	466	7.82
40	A	452	402	18.17
41	A	318	283	3.60
42	A	227	202	1.27
43	A	166	148	0.64
44	A	68	60	0.33
45	A	46	41	0.26

Unscaled Zero Point Vibrational Energy (zpe) 34747.9 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 30887.4 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 MP2=FULL/STO-3G

A	B	C
0.11114	0.05492	0.04475

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.142	0.821
C2	0.937	1.271	0.351
C3	2.047	0.526	-0.477
C4	1.531	-0.945	-0.590
N5	0.753	-1.105	0.672
C6	-1.398	0.181	-0.003
O7	-1.967	1.202	-0.431
O8	-1.906	-1.108	-0.151
H9	-0.344	0.277	1.883
H10	1.374	1.782	1.223
H11	0.400	2.027	-0.246
H12	3.006	0.546	0.066
H13	2.210	0.984	-1.466
H14	2.347	-1.689	-0.644
H15	0.910	-1.059	-1.507
H16	0.153	-1.959	0.672
H17	-2.772	-0.984	-0.642

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5699	2.4937	2.3799	1.4891	1.5825	2.5248	2.4413	1.1106	2.2075	2.2123	3.1708	3.3219	3.3516	2.7892	2.1155	3.2915
C2	1.5699		1.5730	2.4798	2.4050	2.6006	3.0076	3.7404	2.2307	1.1016	1.1027	2.2107	2.2373	3.4269	2.9808	3.3392	4.4530
C3	2.4937	1.5730		1.5622	2.3782	3.4940	4.0703	4.2892	3.3687	2.2190	2.2404	1.1018	1.1022	2.2414	2.2058	3.3286	5.0528
C4	2.3799	2.4798	1.5622		1.4918	3.1922	4.1071	3.4688	3.3351	3.2787	3.1985	2.1968	2.2245	1.1059	1.1135	2.1261	4.3041
N5	1.4891	2.4050	2.3782	1.4918		2.5953	3.7331	2.7834	2.1395	3.0044	3.2834	2.8581	3.3258	2.1485	2.1856	1.0433	3.7643
C6	1.5825	2.6006	3.4940	3.1922	2.5953		1.2445	1.3931	2.1624	3.4279	2.5885	4.4187	3.9746	4.2347	3.0209	2.7277	1.9119
O7	2.5248	3.0076	4.0703	4.1071	3.7331	1.2445		2.3272	2.9735	3.7727	2.5136	5.0397	4.3081	5.1974	3.8141	3.9624	2.3393
O8	2.4413	3.7404	4.2892	3.4688	2.7834	1.3931	2.3272		2.9139	4.5823	3.8930	5.1868	4.8001	4.3208	3.1257	2.3753	1.0035
H9	1.1106	2.2307	3.3687	3.3351	2.1395	2.1624	2.9735	2.9139		2.3778	2.8551	3.8203	4.2706	4.1823	3.8533	2.5904	3.7229
H10	2.2075	1.1016	2.2190	3.2787	3.0044	3.4279	3.7727	4.5823	2.3778		1.7798	2.3516	2.9275	4.0602	3.9681	3.9737	5.3221
H11	2.2123	1.1027	2.2404	3.1985	3.2834	2.5885	2.5136	3.8930	2.8551	1.7798		3.0129	2.4188	4.2145	3.3732	4.0980	4.3922
H12	3.1708	2.2107	1.1018	2.1968	2.8581	4.4187	5.0397	5.1868	3.8203	2.3516	3.0129		1.7810	2.4359	3.0728	3.8442	6.0187
H13	3.3219	2.2373	1.1022	2.2245	3.3258	3.9746	4.3081	4.8001	4.2706	2.9275	2.4188	1.7810		2.8004	2.4221	4.1788	5.4196
H14	3.3516	3.4269	2.2414	1.1059	2.1485	4.2347	5.1974	4.3208	4.1823	4.0602	4.2145	2.4359	2.8004		1.7907	2.5726	5.1678
H15	2.7892	2.9808	2.2058	1.1135	2.1856	3.0209	3.8141	3.1257	3.8533	3.9681	3.3732	3.0728	2.4221	1.7907		2.4758	3.7833
H16	2.1155	3.3392	3.3286	2.1261	1.0433	2.7277	3.9624	2.3753	2.5904	3.9737	4.0980	3.8442	4.1788	2.5726	2.4758		3.3519
H17	3.2915	4.4530	5.0528	4.3041	3.7643	1.9119	2.3393	1.0035	3.7229	5.3221	4.3922	6.0187	5.4196	5.1678	3.7833	3.3519

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.017	C1	C2	H10	110.210
C1	C2	H11	110.520	C1	N5	C4	105.949
C1	N5	H16	112.108	C1	C6	O7	126.118
C1	C6	O8	110.098	C2	C1	N5	103.629
C2	C1	C6	111.166	C2	C1	H9	111.498
C2	C3	C4	104.546	C2	C3	H12	110.231
C2	C3	H13	112.309	C3	C2	H10	110.899
C3	C2	H11	112.526	C3	C4	N5	102.258
C3	C4	H14	113.184	C3	C4	H15	109.915
C4	C3	H12	109.887	C4	C3	H13	112.048
C4	N5	H16	112.801	N5	C1	C6	115.298
N5	C1	H9	109.913	N5	C4	H14	110.721
N5	C4	H15	113.252	C6	C1	H9	105.481
C6	O8	H17	104.663	O7	C6	O8	123.747
H10	C2	H11	107.685	H12	C3	H13	107.816
H14	C4	H15	107.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)