CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-400.302642
Energy at 298.15K	-400.315174
HF Energy	-398.805485
Nuclear repulsion energy	404.889108

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3559	74.07
2	A	3587	3372	4.30
3	A	3227	3033	14.86
4	A	3211	3018	1.01
5	A	3166	2976	25.79
6	A	3158	2968	16.84
7	A	3151	2962	19.74
8	A	3142	2954	5.21
9	A	3074	2889	40.65
10	A	1840	1729	172.99
11	A	1562	1468	1.35
12	A	1530	1438	6.17
13	A	1506	1415	1.82
14	A	1463	1375	17.68
15	A	1429	1343	32.25
16	A	1389	1305	20.86
17	A	1350	1269	1.98
18	A	1328	1248	1.25
19	A	1324	1244	10.04
20	A	1317	1238	1.85
21	A	1269	1192	1.96
22	A	1249	1174	22.37
23	A	1238	1164	6.77
24	A	1172	1101	222.94
25	A	1159	1089	10.79
26	A	1120	1053	29.24
27	A	1112	1046	3.74
28	A	1012	951	4.83
29	A	1003	943	7.98
30	A	966	908	4.78
31	A	946	889	0.28
32	A	910	855	39.55
33	A	871	819	21.57
34	A	806	758	32.78
35	A	770	724	28.65
36	A	740	696	8.86
37	A	658	618	60.03
38	A	607	571	62.70
39	A	582	547	34.37
40	A	416	391	8.65
41	A	334	314	2.20
42	A	244	229	2.12
43	A	170	160	1.06
44	A	89	84	0.22
45	A	34	32	0.84

Unscaled Zero Point Vibrational Energy (zpe) 32508.6 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 30554.8 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/6-31G(2df,p)

A	B	C
0.11825	0.05995	0.05352

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.045	0.154	0.819
C2	0.913	1.245	0.335
C3	1.962	0.485	-0.498
C4	1.406	-0.934	-0.581
N5	0.723	-1.064	0.696
C6	-1.328	0.179	0.007
O7	-1.864	1.168	-0.421
O8	-1.804	-1.069	-0.161
H9	-0.348	0.310	1.859
H10	1.368	1.749	1.184
H11	0.369	1.986	-0.247
H12	2.923	0.477	0.013
H13	2.103	0.924	-1.483
H14	2.186	-1.689	-0.672
H15	0.733	-1.029	-1.445
H16	0.129	-1.882	0.731
H17	-2.627	-0.966	-0.655

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5308	2.4237	2.2912	1.4457	1.5183	2.4240	2.3555	1.0941	2.1625	2.1596	3.0926	3.2415	3.2555	2.6702	2.0448	3.1767
C2	1.5308		1.5407	2.4145	2.3454	2.5034	2.8793	3.6030	2.1881	1.0871	1.0873	2.1757	2.1964	3.3533	2.8936	3.2478	4.2893
C3	2.4237	1.5407		1.5256	2.3151	3.3429	3.8879	4.0880	3.3052	2.1865	2.2029	1.0878	1.0878	2.1920	2.1678	3.2356	4.8154
C4	2.2912	2.4145	1.5256		1.4538	3.0100	3.8911	3.2407	3.2522	3.2115	3.1158	2.1546	2.1797	1.0894	1.0994	2.0616	4.0341
N5	1.4457	2.3454	2.3151	1.4538		2.4954	3.5955	2.6687	2.0952	2.9278	3.2119	2.7715	3.2566	2.0979	2.1407	1.0109	3.6136
C6	1.5183	2.5034	3.3429	3.0100	2.4954		1.2043	1.3454	2.0987	3.3348	2.4922	4.2613	3.8142	4.0371	2.7955	2.6250	1.8534
O7	2.4240	2.8793	3.8879	3.8911	3.5955	1.2043		2.2526	2.8691	3.6554	2.3849	4.8561	4.1140	4.9630	3.5527	3.8211	2.2781
O8	2.3555	3.6030	4.0880	3.2407	2.6687	1.3454	2.2526		2.8456	4.4511	3.7495	4.9763	4.5808	4.0704	2.8436	2.2789	0.9652
H9	1.0941	2.1881	3.3052	3.2522	2.0952	2.0987	2.8691	2.8456		2.3399	2.7853	3.7600	4.1897	4.1017	3.7249	2.5105	3.6245
H10	2.1625	1.0871	2.1865	3.2115	2.9278	3.3348	3.6554	4.4511	2.3399		1.7608	2.3253	2.8865	3.9920	3.8772	3.8633	5.1685
H11	2.1596	1.0873	2.2029	3.1158	3.2119	2.4922	2.3849	3.7495	2.7853	1.7608		2.9769	2.3786	4.1210	3.2642	3.9960	4.2254
H12	3.0926	2.1757	1.0878	2.1546	2.7715	4.2613	4.8561	4.9763	3.7600	2.3253	2.9769		1.7633	2.3883	3.0312	3.7262	5.7729
H13	3.2415	2.1964	1.0878	2.1797	3.2566	3.8142	4.1140	4.5808	4.1897	2.8865	2.3786	1.7633		2.7374	2.3863	4.0828	5.1601
H14	3.2555	3.3533	2.1920	1.0894	2.0979	4.0371	4.9630	4.0704	4.1017	3.9920	4.1210	2.3883	2.7374		1.7730	2.4972	4.8670
H15	2.6702	2.8936	2.1678	1.0994	2.1407	2.7955	3.5527	2.8436	3.7249	3.8772	3.2642	3.0312	2.3863	1.7730		2.4131	3.4519
H16	2.0448	3.2478	3.2356	2.0616	1.0109	2.6250	3.8211	2.2789	2.5105	3.8633	3.9960	3.7262	4.0828	2.4972	2.4131		3.2178
H17	3.1767	4.2893	4.8154	4.0341	3.6136	1.8534	2.2781	0.9652	3.6245	5.1685	4.2254	5.7729	5.1601	4.8670	3.4519	3.2178

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.199	C1	C2	H10	110.237
C1	C2	H11	109.992	C1	N5	C4	104.409
C1	N5	H16	111.452	C1	C6	O7	125.432
C1	C6	O8	110.533	C2	C1	N5	103.953
C2	C1	C6	110.372	C2	C1	H9	111.859
C2	C3	C4	103.895	C2	C3	H12	110.552
C2	C3	H13	112.210	C3	C2	H10	111.457
C3	C2	H11	112.773	C3	C4	N5	101.957
C3	C4	H14	112.851	C3	C4	H15	110.286
C4	C3	H12	109.931	C4	C3	H13	111.940
C4	N5	H16	112.285	N5	C1	C6	114.660
N5	C1	H9	110.395	N5	C4	H14	110.337
N5	C4	H15	113.222	C6	C1	H9	105.756
C6	O8	H17	105.479	O7	C6	O8	124.030
H10	C2	H11	108.153	H12	C3	H13	108.284
H14	C4	H15	108.193

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)