CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-400.193434
Energy at 298.15K	-400.205921
HF Energy	-398.896540
Nuclear repulsion energy	402.304329

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3577	74.36
2	A	3570	3384	6.16
3	A	3199	3033	15.91
4	A	3178	3012	14.69
5	A	3146	2982	25.84
6	A	3134	2970	24.07
7	A	3122	2959	28.25
8	A	3118	2955	9.57
9	A	3028	2870	59.51
10	A	1807	1713	196.75
11	A	1556	1475	0.54
12	A	1524	1445	6.98
13	A	1501	1423	1.87
14	A	1456	1380	13.57
15	A	1403	1330	15.71
16	A	1389	1316	16.86
17	A	1344	1274	0.15
18	A	1329	1260	1.52
19	A	1322	1254	10.30
20	A	1303	1235	8.06
21	A	1255	1190	2.55
22	A	1242	1178	13.87
23	A	1226	1162	3.60
24	A	1156	1096	241.63
25	A	1145	1086	25.03
26	A	1116	1058	16.16
27	A	1096	1039	13.51
28	A	1003	951	6.47
29	A	980	929	11.77
30	A	954	904	5.26
31	A	932	883	2.72
32	A	904	857	50.92
33	A	863	818	20.41
34	A	810	768	21.13
35	A	750	711	25.08
36	A	693	657	19.38
37	A	636	603	73.76
38	A	593	563	45.94
39	A	555	526	37.26
40	A	449	425	14.38
41	A	358	339	3.17
42	A	266	252	1.30
43	A	142	135	1.05
44	A	88	84	0.23
45	A	27	26	0.88

Unscaled Zero Point Vibrational Energy (zpe) 32221.2 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 30542.4 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/TZVP

A	B	C
0.11282	0.06137	0.05166

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.146	0.812
C2	0.918	1.246	0.339
C3	1.986	0.494	-0.487
C4	1.451	-0.936	-0.578
N5	0.729	-1.075	0.683
C6	-1.346	0.178	0.004
O7	-1.880	1.176	-0.420
O8	-1.850	-1.068	-0.160
H9	-0.350	0.298	1.852
H10	1.362	1.748	1.197
H11	0.385	1.993	-0.247
H12	2.943	0.498	0.034
H13	2.132	0.938	-1.471
H14	2.243	-1.680	-0.651
H15	0.798	-1.040	-1.458
H16	0.145	-1.902	0.714
H17	-2.680	-0.965	-0.649

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5381	2.4376	2.3122	1.4528	1.5299	2.4359	2.3812	1.0942	2.1679	2.1721	3.1096	3.2539	3.2748	2.6972	2.0595	3.2093
C2	1.5381		1.5453	2.4260	2.3544	2.5261	2.8995	3.6428	2.1904	1.0885	1.0883	2.1801	2.2012	3.3618	2.9104	3.2634	4.3373
C3	2.4376	1.5453		1.5294	2.3262	3.3831	3.9260	4.1552	3.3116	2.1895	2.2059	1.0894	1.0896	2.1957	2.1700	3.2515	4.8918
C4	2.3122	2.4260	1.5294		1.4596	3.0662	3.9466	3.3302	3.2666	3.2181	3.1338	2.1579	2.1842	1.0900	1.1011	2.0756	4.1318
N5	1.4528	2.3544	2.3262	1.4596		2.5170	3.6174	2.7133	2.1015	2.9381	3.2241	2.7925	3.2650	2.1072	2.1426	1.0125	3.6615
C6	1.5299	2.5261	3.3831	3.0662	2.5170		1.2086	1.3539	2.1032	3.3503	2.5211	4.3012	3.8539	4.0947	2.8666	2.6556	1.8737
O7	2.4359	2.8995	3.9260	3.9466	3.6174	1.2086		2.2593	2.8762	3.6676	2.4139	4.8910	4.1542	5.0211	3.6273	3.8546	2.2971
O8	2.3812	3.6428	4.1552	3.3302	2.7133	1.3539	2.2593		2.8578	4.4824	3.7915	5.0464	4.6479	4.1684	2.9495	2.3325	0.9686
H9	1.0942	2.1904	3.3116	3.2666	2.1015	2.1032	2.8762	2.8578		2.3374	2.7965	3.7666	4.1970	4.1117	3.7507	2.5258	3.6442
H10	2.1679	1.0885	2.1895	3.2181	2.9381	3.3503	3.6676	4.4824	2.3374		1.7607	2.3259	2.8924	3.9925	3.8907	3.8772	5.2064
H11	2.1721	1.0883	2.2059	3.1338	3.2241	2.5211	2.4139	3.7915	2.7965	1.7607		2.9757	2.3798	4.1361	3.2915	4.0187	4.2786
H12	3.1096	2.1801	1.0894	2.1579	2.7925	4.3012	4.8910	5.0464	3.7666	2.3259	2.9757		1.7655	2.3883	3.0322	3.7483	5.8503
H13	3.2539	2.2012	1.0896	2.1842	3.2650	3.8539	4.1542	4.6479	4.1970	2.8924	2.3798	1.7655		2.7455	2.3855	4.0971	5.2397
H14	3.2748	3.3618	2.1957	1.0900	2.1072	4.0947	5.0211	4.1684	4.1117	3.9925	4.1361	2.3883	2.7455		1.7753	2.5133	4.9754
H15	2.6972	2.9104	2.1700	1.1011	2.1426	2.8666	3.6273	2.9495	3.7507	3.8907	3.2915	3.0322	2.3855	1.7753		2.4268	3.5719
H16	2.0595	3.2634	3.2515	2.0756	1.0125	2.6556	3.8546	2.3325	2.5258	3.8772	4.0187	3.7483	4.0971	2.5133	2.4268		3.2738
H17	3.2093	4.3373	4.8918	4.1318	3.6615	1.8737	2.2971	0.9686	3.6442	5.2064	4.2786	5.8503	5.2397	4.9754	3.5719	3.2738

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.473	C1	C2	H10	110.072
C1	C2	H11	110.416	C1	N5	C4	105.106
C1	N5	H16	112.076	C1	C6	O7	125.213
C1	C6	O8	111.177	C2	C1	N5	103.810
C2	C1	C6	110.849	C2	C1	H9	111.522
C2	C3	C4	104.184	C2	C3	H12	110.473
C2	C3	H13	112.158	C3	C2	H10	111.278
C3	C2	H11	112.622	C3	C4	N5	102.175
C3	C4	H14	112.838	C3	C4	H15	110.101
C4	C3	H12	109.834	C4	C3	H13	111.932
C4	N5	H16	112.948	N5	C1	C6	115.078
N5	C1	H9	110.402	N5	C4	H14	110.639
N5	C4	H15	112.846	C6	C1	H9	105.338
C6	O8	H17	106.374	O7	C6	O8	123.597
H10	C2	H11	107.970	H12	C3	H13	108.234
H14	C4	H15	108.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)