CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-400.017650
Energy at 298.15K	-400.030208
HF Energy	-398.794824
Nuclear repulsion energy	398.072875

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3758	3579	78.31
2	A	3555	3386	6.94
3	A	3197	3045	16.73
4	A	3176	3025	8.85
5	A	3147	2997	32.24
6	A	3132	2983	26.56
7	A	3114	2966	19.21
8	A	3093	2946	16.09
9	A	3005	2862	63.98
10	A	1838	1751	192.21
11	A	1519	1447	0.78
12	A	1500	1429	5.78
13	A	1476	1406	0.85
14	A	1446	1377	19.78
15	A	1387	1321	28.97
16	A	1371	1306	6.25
17	A	1334	1271	9.12
18	A	1322	1260	8.54
19	A	1311	1249	1.79
20	A	1259	1199	4.97
21	A	1252	1193	2.12
22	A	1222	1164	14.96
23	A	1207	1150	13.54
24	A	1175	1119	225.69
25	A	1159	1104	12.56
26	A	1108	1056	3.55
27	A	1092	1040	4.70
28	A	1016	968	4.26
29	A	983	937	11.55
30	A	950	904	5.40
31	A	935	891	22.42
32	A	921	878	49.13
33	A	856	815	14.35
34	A	790	753	1.46
35	A	759	723	35.00
36	A	682	649	93.71
37	A	622	592	42.35
38	A	595	566	11.86
39	A	513	489	32.31
40	A	508	484	11.93
41	A	369	351	1.60
42	A	270	257	2.60
43	A	195	186	0.29
44	A	62	59	0.09
45	A	41	39	1.30

Unscaled Zero Point Vibrational Energy (zpe) 32109.8 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 30584.6 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/cc-pVDZ

A	B	C
0.11704	0.05847	0.04719

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.149	0.812
C2	0.916	1.256	0.334
C3	1.994	0.499	-0.487
C4	1.455	-0.938	-0.577
N5	0.735	-1.073	0.690
C6	-1.354	0.175	0.004
O7	-1.899	1.173	-0.420
O8	-1.841	-1.079	-0.161
H9	-0.355	0.302	1.864
H10	1.361	1.773	1.198
H11	0.371	2.004	-0.262
H12	2.959	0.504	0.044
H13	2.150	0.944	-1.483
H14	2.255	-1.693	-0.648
H15	0.800	-1.048	-1.471
H16	0.141	-1.902	0.713
H17	-2.674	-0.968	-0.649

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5445	2.4464	2.3179	1.4570	1.5355	2.4471	2.3805	1.1065	2.1850	2.1841	3.1251	3.2762	3.2917	2.7143	2.0623	3.2049
C2	1.5445		1.5529	2.4366	2.3636	2.5361	2.9150	3.6470	2.2063	1.1007	1.1005	2.1968	2.2187	3.3849	2.9294	3.2743	4.3357
C3	2.4464	1.5529		1.5376	2.3330	3.3997	3.9517	4.1600	3.3297	2.2056	2.2251	1.1018	1.1017	2.2131	2.1874	3.2620	4.8956
C4	2.3179	2.4366	1.5376		1.4633	3.0769	3.9664	3.3250	3.2821	3.2419	3.1512	2.1749	2.2014	1.1025	1.1137	2.0785	4.1294
N5	1.4570	2.3636	2.3330	1.4633		2.5283	3.6351	2.7127	2.1112	2.9582	3.2414	2.8026	3.2851	2.1182	2.1624	1.0201	3.6636
C6	1.5355	2.5361	3.3997	3.0769	2.5283		1.2136	1.3553	2.1158	3.3694	2.5283	4.3264	3.8833	4.1162	2.8833	2.6557	1.8634
O7	2.4471	2.9150	3.9517	3.9664	3.6351	1.2136		2.2682	2.8913	3.6883	2.4221	4.9261	4.1924	5.0524	3.6506	3.8604	2.2884
O8	2.3805	3.6470	4.1600	3.3250	2.7127	1.3553	2.2682		2.8665	4.4983	3.7958	5.0591	4.6656	4.1707	2.9490	2.3171	0.9717
H9	1.1065	2.2063	3.3297	3.2821	2.1112	2.1158	2.8913	2.8665		2.3564	2.8189	3.7867	4.2298	4.1358	3.7792	2.5353	3.6476
H10	2.1850	1.1007	2.2056	3.2419	2.9582	3.3694	3.6883	4.4983	2.3564		1.7793	2.3444	2.9152	4.0275	3.9237	3.9026	5.2155
H11	2.1841	1.1005	2.2251	3.1512	3.2414	2.5283	2.4221	3.7958	2.8189	1.7793		3.0071	2.4040	4.1673	3.3104	4.0326	4.2719
H12	3.1251	2.1968	1.1018	2.1749	2.8026	4.3264	4.9261	5.0591	3.7867	2.3444	3.0071		1.7834	2.4089	3.0604	3.7661	5.8635
H13	3.2762	2.2187	1.1017	2.2014	3.2851	3.8833	4.1924	4.6656	4.2298	2.9152	2.4040	1.7834		2.7676	2.4055	4.1181	5.2552
H14	3.2917	3.3849	2.2131	1.1025	2.1182	4.1162	5.0524	4.1707	4.1358	4.0275	4.1673	2.4089	2.7676		1.7918	2.5236	4.9823
H15	2.7143	2.9294	2.1874	1.1137	2.1624	2.8833	3.6506	2.9490	3.7792	3.9237	3.3104	3.0604	2.4055	1.7918		2.4368	3.5713
H16	2.0623	3.2743	3.2620	2.0785	1.0201	2.6557	3.8604	2.3171	2.5353	3.9026	4.0326	3.7661	4.1181	2.5236	2.4368		3.2636
H17	3.2049	4.3357	4.8956	4.1294	3.6636	1.8634	2.2884	0.9717	3.6476	5.2155	4.2719	5.8635	5.2552	4.9823	3.5713	3.2636

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.339	C1	C2	H10	110.251
C1	C2	H11	110.202	C1	N5	C4	105.067
C1	N5	H16	111.506	C1	C6	O7	125.372
C1	C6	O8	110.714	C2	C1	N5	103.856
C2	C1	C6	110.856	C2	C1	H9	111.600
C2	C3	C4	104.075	C2	C3	H12	110.539
C2	C3	H13	112.279	C3	C2	H10	111.298
C3	C2	H11	112.876	C3	C4	N5	102.027
C3	C4	H14	112.882	C3	C4	H15	110.160
C4	C3	H12	109.882	C4	C3	H13	111.985
C4	N5	H16	112.413	N5	C1	C6	115.291
N5	C1	H9	110.133	N5	C4	H14	110.507
N5	C4	H15	113.398	C6	C1	H9	105.265
C6	O8	H17	105.219	O7	C6	O8	123.905
H10	C2	H11	107.868	H12	C3	H13	108.065
H14	C4	H15	107.901

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)