CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-74.280260
Energy at 298.15K	-74.292401
HF Energy	-73.558798
Nuclear repulsion energy	211.190065

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3636	3513	41.15
2	A	3561	3441	3.86
3	A	3168	3061	49.83
4	A	3143	3037	33.29
5	A	3114	3009	32.15
6	A	3092	2988	44.59
7	A	3080	2976	25.67
8	A	3068	2965	47.07
9	A	2987	2886	98.08
10	A	1636	1581	133.60
11	A	1553	1501	0.98
12	A	1534	1482	9.09
13	A	1521	1469	1.82
14	A	1468	1419	12.72
15	A	1395	1348	12.32
16	A	1369	1322	3.86
17	A	1351	1305	1.79
18	A	1331	1286	4.52
19	A	1296	1252	1.69
20	A	1283	1240	16.23
21	A	1249	1207	4.56
22	A	1228	1186	10.52
23	A	1201	1161	1.59
24	A	1142	1103	12.14
25	A	1121	1083	15.21
26	A	1097	1060	36.02
27	A	1067	1031	232.74
28	A	984	951	18.75
29	A	955	923	36.57
30	A	935	903	0.90
31	A	896	866	8.13
32	A	859	830	56.05
33	A	832	804	11.95
34	A	769	743	40.79
35	A	713	689	16.59
36	A	650	628	54.63
37	A	615	594	163.44
38	A	561	542	51.32
39	A	506	489	24.80
40	A	444	429	27.47
41	A	332	321	5.43
42	A	246	238	1.23
43	A	137	132	1.43
44	A	66	64	0.21
45	A	23	23	0.88

Unscaled Zero Point Vibrational Energy (zpe) 31605.5 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 30540.4 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/CEP-31G

A	B	C
0.10763	0.05548	0.04545

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.056	0.153	0.810
C2	0.943	1.280	0.339
C3	2.069	0.514	-0.471
C4	1.549	-0.962	-0.578
N5	0.733	-1.105	0.671
C6	-1.393	0.185	-0.005
O7	-1.963	1.212	-0.432
O8	-1.935	-1.096	-0.155
H9	-0.360	0.303	1.866
H10	1.371	1.791	1.219
H11	0.421	2.040	-0.267
H12	3.021	0.533	0.092
H13	2.253	0.964	-1.464
H14	2.367	-1.704	-0.603
H15	0.941	-1.094	-1.505
H16	0.165	-1.956	0.712
H17	-2.802	-1.090	-0.623

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5773	2.5076	2.3967	1.4915	1.5668	2.5105	2.4547	1.1091	2.2100	2.2242	3.1818	3.3409	3.3637	2.8122	2.1233	3.3379
C2	1.5773		1.5851	2.4967	2.4171	2.6023	3.0064	3.7641	2.2326	1.1043	1.1031	2.2219	2.2512	3.4381	3.0055	3.3490	4.5343
C3	2.5076	1.5851		1.5689	2.3900	3.5093	4.0922	4.3273	3.3779	2.2305	2.2556	1.1053	1.1058	2.2420	2.2198	3.3357	5.1305
C4	2.3967	2.4967	1.5689		1.4985	3.2091	4.1324	3.5114	3.3492	3.2923	3.2217	2.2025	2.2344	1.1049	1.1167	2.1366	4.3523
N5	1.4915	2.4171	2.3900	1.4985		2.5774	3.7222	2.7931	2.1461	3.0156	3.2967	2.8727	3.3395	2.1565	2.1863	1.0239	3.7643
C6	1.5668	2.6023	3.5093	3.2091	2.5774		1.2497	1.3992	2.1406	3.4230	2.6075	4.4285	4.0040	4.2501	3.0548	2.7439	1.9980
O7	2.5105	3.0064	4.0922	4.1324	3.7222	1.2497		2.3251	2.9459	3.7648	2.5283	5.0564	4.3472	5.2227	3.8595	3.9847	2.4577
O8	2.4547	3.7641	4.3273	3.5114	2.7931	1.3992	2.3251		2.9197	4.5992	3.9237	5.2222	4.8473	4.3671	3.1763	2.4297	0.9850
H9	1.1091	2.2326	3.3779	3.3492	2.1461	2.1406	2.9459	2.9197		2.3727	2.8597	3.8251	4.2846	4.1905	3.8741	2.5909	3.7549
H10	2.2100	1.1043	2.2305	3.2923	3.0156	3.4230	3.7648	4.5992	2.3727		1.7814	2.3610	2.9431	4.0655	3.9908	3.9689	5.3948
H11	2.2242	1.1031	2.2556	3.2217	3.2967	2.6075	2.5283	3.9237	2.8597	1.7814		3.0261	2.4386	4.2329	3.4088	4.1222	4.5062
H12	3.1818	2.2219	1.1053	2.2025	2.8727	4.4285	5.0564	5.2222	3.8251	2.3610	3.0261		1.7875	2.4325	3.0859	3.8385	6.0863
H13	3.3409	2.2512	1.1058	2.2344	3.3395	4.0040	4.3472	4.8473	4.2846	2.9431	2.4386	1.7875		2.8064	2.4410	4.1980	5.5205
H14	3.3637	3.4381	2.2420	1.1049	2.1565	4.2501	5.2227	4.3671	4.1905	4.0655	4.2329	2.4325	2.8064		1.7947	2.5762	5.2046
H15	2.8122	3.0055	2.2198	1.1167	2.1863	3.0548	3.8595	3.1763	3.8741	3.9908	3.4088	3.0859	2.4410	1.7947		2.5022	3.8446
H16	2.1233	3.3490	3.3357	2.1366	1.0239	2.7439	3.9847	2.4297	2.5909	3.9689	4.1222	3.8385	4.1980	2.5762	2.5022		3.3671
H17	3.3379	4.5343	5.1305	4.3523	3.7643	1.9980	2.4577	0.9850	3.7549	5.3948	4.5062	6.0863	5.5205	5.2046	3.8446	3.3671

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.921	C1	C2	H10	109.738
C1	C2	H11	110.917	C1	N5	C4	106.558
C1	N5	H16	113.860	C1	C6	O7	125.709
C1	C6	O8	111.580	C2	C1	N5	103.893
C2	C1	C6	111.720	C2	C1	H9	111.220
C2	C3	C4	104.675	C2	C3	H12	110.075
C2	C3	H13	112.348	C3	C2	H10	110.800
C3	C2	H11	112.857	C3	C4	N5	102.342
C3	C4	H14	112.821	C3	C4	H15	110.367
C4	C3	H12	109.680	C4	C3	H13	112.155
C4	N5	H16	114.470	N5	C1	C6	114.839
N5	C1	H9	110.361	N5	C4	H14	110.956
N5	C4	H15	112.621	C6	C1	H9	104.964
C6	O8	H17	112.701	O7	C6	O8	122.646
H10	C2	H11	107.608	H12	C3	H13	107.888
H14	C4	H15	107.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2/CEP-31G

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-31G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)