CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-74.959506
Energy at 298.15K	-74.971884
HF Energy	-73.774166
Nuclear repulsion energy	217.296803

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3704	3530	66.73
2	A	3533	3367	3.80
3	A	3189	3039	20.10
4	A	3163	3014	20.77
5	A	3136	2988	31.72
6	A	3119	2972	29.94
7	A	3102	2955	33.32
8	A	3094	2948	15.07
9	A	3008	2866	67.71
10	A	1776	1692	206.03
11	A	1566	1492	0.42
12	A	1541	1468	7.68
13	A	1521	1449	1.55
14	A	1459	1390	18.67
15	A	1396	1330	17.44
16	A	1380	1315	9.73
17	A	1338	1275	0.18
18	A	1333	1270	3.50
19	A	1322	1259	7.58
20	A	1296	1235	4.62
21	A	1261	1201	5.68
22	A	1236	1178	13.03
23	A	1218	1160	2.94
24	A	1162	1108	268.94
25	A	1147	1093	14.02
26	A	1116	1064	2.31
27	A	1095	1043	14.08
28	A	1005	958	11.46
29	A	977	931	14.30
30	A	946	901	9.08
31	A	928	884	20.61
32	A	917	874	57.36
33	A	853	813	5.59
34	A	788	751	21.02
35	A	744	709	15.44
36	A	681	649	66.87
37	A	636	606	69.89
38	A	583	556	37.01
39	A	526	501	20.97
40	A	471	449	20.72
41	A	360	343	3.70
42	A	263	251	1.66
43	A	163	155	0.94
44	A	48	46	0.17
45	A	24	23	1.05

Unscaled Zero Point Vibrational Energy (zpe) 32062.6 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 30549.2 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/CEP-121G*

A	B	C
0.11138	0.05995	0.04932

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.151	0.814
C2	0.926	1.259	0.338
C3	2.010	0.499	-0.484
C4	1.472	-0.943	-0.580
N5	0.733	-1.082	0.685
C6	-1.357	0.178	-0.002
O7	-1.911	1.183	-0.422
O8	-1.867	-1.081	-0.158
H9	-0.352	0.301	1.861
H10	1.363	1.767	1.202
H11	0.395	2.007	-0.256
H12	2.968	0.506	0.045
H13	2.165	0.945	-1.473
H14	2.268	-1.692	-0.643
H15	0.829	-1.052	-1.474
H16	0.144	-1.913	0.709
H17	-2.712	-0.977	-0.636

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5499	2.4580	2.3344	1.4646	1.5433	2.4635	2.4023	1.1000	2.1799	2.1877	3.1321	3.2791	3.2988	2.7298	2.0755	3.2367
C2	1.5499		1.5583	2.4471	2.3741	2.5486	2.9383	3.6766	2.2066	1.0937	1.0929	2.1962	2.2157	3.3870	2.9379	3.2879	4.3797
C3	2.4580	1.5583		1.5424	2.3451	3.4168	3.9813	4.1992	3.3342	2.2064	2.2214	1.0946	1.0947	2.2125	2.1866	3.2752	4.9500
C4	2.3344	2.4471	1.5424		1.4720	3.0974	3.9990	3.3680	3.2910	3.2450	3.1570	2.1743	2.1998	1.0953	1.1068	2.0898	4.1845
N5	1.4646	2.3741	2.3451	1.4720		2.5352	3.6536	2.7330	2.1142	2.9629	3.2466	2.8150	3.2882	2.1197	2.1620	1.0191	3.6913
C6	1.5433	2.5486	3.4168	3.0974	2.5352		1.2224	1.3667	2.1201	3.3725	2.5452	4.3377	3.8926	4.1293	2.9083	2.6705	1.8900
O7	2.4635	2.9383	3.9813	3.9990	3.6536	1.2224		2.2795	2.9022	3.7017	2.4544	4.9484	4.2159	5.0780	3.6892	3.8848	2.3135
O8	2.4023	3.6766	4.1992	3.3680	2.7330	1.3667	2.2795		2.8773	4.5155	3.8283	5.0923	4.6991	4.2079	3.0000	2.3427	0.9768
H9	1.1000	2.2066	3.3342	3.2910	2.1142	2.1201	2.9022	2.8773		2.3504	2.8192	3.7891	4.2256	4.1356	3.7876	2.5444	3.6659
H10	2.1799	1.0937	2.2064	3.2450	2.9629	3.3725	3.7017	4.5155	2.3504		1.7668	2.3459	2.9102	4.0232	3.9232	3.9079	5.2456
H11	2.1877	1.0929	2.2214	3.1570	3.2466	2.5452	2.4544	3.8283	2.8192	1.7668		2.9945	2.3959	4.1646	3.3207	4.0449	4.3242
H12	3.1321	2.1962	1.0946	2.1743	2.8150	4.3377	4.9484	5.0923	3.7891	2.3459	2.9945		1.7726	2.4069	3.0513	3.7769	5.9098
H13	3.2791	2.2157	1.0947	2.1998	3.2882	3.8926	4.2159	4.6991	4.2256	2.9102	2.3959	1.7726		2.7665	2.4021	4.1243	5.3080
H14	3.2988	3.3870	2.2125	1.0953	2.1197	4.1293	5.0780	4.2079	4.1356	4.0232	4.1646	2.4069	2.7665		1.7816	2.5275	5.0314
H15	2.7298	2.9379	2.1866	1.1068	2.1620	2.9083	3.6892	3.0000	3.7876	3.9232	3.3207	3.0513	2.4021	1.7816		2.4453	3.6396
H16	2.0755	3.2879	3.2752	2.0898	1.0191	2.6705	3.8848	2.3427	2.5444	3.9079	4.0449	3.7769	4.1243	2.5275	2.4453		3.2931
H17	3.2367	4.3797	4.9500	4.1845	3.6913	1.8900	2.3135	0.9768	3.6659	5.2456	4.3242	5.9098	5.3080	5.0314	3.6396	3.2931

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.524	C1	C2	H10	109.895
C1	C2	H11	110.554	C1	N5	C4	105.297
C1	N5	H16	112.122	C1	C6	O7	125.528
C1	C6	O8	111.139	C2	C1	N5	103.882
C2	C1	C6	110.962	C2	C1	H9	111.630
C2	C3	C4	104.222	C2	C3	H12	110.540
C2	C3	H13	112.084	C3	C2	H10	111.399
C3	C2	H11	112.657	C3	C4	N5	102.122
C3	C4	H14	112.929	C3	C4	H15	110.171
C4	C3	H12	109.920	C4	C3	H13	111.938
C4	N5	H16	112.785	N5	C1	C6	114.857
N5	C1	H9	110.243	N5	C4	H14	110.451
N5	C4	H15	113.182	C6	C1	H9	105.426
C6	O8	H17	106.315	O7	C6	O8	123.283
H10	C2	H11	107.807	H12	C3	H13	108.124
H14	C4	H15	108.012

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)