CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-399.423389
Energy at 298.15K	-399.435753
HF Energy	-398.571230
Nuclear repulsion energy	391.550990

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 CCD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3649	3501	35.80
2	A	3563	3419	4.17
3	A	3120	2994	22.71
4	A	3094	2968	22.75
5	A	3081	2956	23.63
6	A	3068	2944	31.18
7	A	3047	2924	22.84
8	A	3034	2911	14.71
9	A	2938	2819	66.76
10	A	1771	1699	169.92
11	A	1581	1517	1.48
12	A	1569	1505	7.05
13	A	1551	1488	1.19
14	A	1502	1441	16.29
15	A	1406	1349	10.50
16	A	1394	1338	9.48
17	A	1378	1322	0.40
18	A	1365	1309	7.06
19	A	1359	1304	15.40
20	A	1289	1237	2.31
21	A	1276	1225	3.95
22	A	1245	1195	8.42
23	A	1224	1175	3.38
24	A	1166	1119	22.92
25	A	1146	1100	155.22
26	A	1131	1085	77.66
27	A	1098	1054	46.35
28	A	1005	964	14.64
29	A	972	932	13.56
30	A	942	904	0.58
31	A	912	875	4.68
32	A	880	845	36.40
33	A	849	815	37.79
34	A	790	758	5.57
35	A	735	705	52.90
36	A	662	635	82.76
37	A	626	601	145.95
38	A	590	567	42.05
39	A	521	500	19.86
40	A	485	466	33.07
41	A	350	336	3.99
42	A	267	257	2.14
43	A	165	158	1.05
44	A	41	39	1.10
45	A	31	30	0.30

Unscaled Zero Point Vibrational Energy (zpe) 31934.1 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 30640.8 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 CCD/6-31G

A	B	C
0.11514	0.05568	0.04491

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

Geometric Data calculated at CCD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.062	0.153	0.809
C2	0.925	1.269	0.332
C3	2.046	0.509	-0.467
C4	1.537	-0.957	-0.567
N5	0.720	-1.096	0.668
C6	-1.374	0.182	-0.005
O7	-1.927	1.199	-0.427
O8	-1.918	-1.082	-0.161
H9	-0.363	0.302	1.861
H10	1.349	1.788	1.203
H11	0.401	2.018	-0.276
H12	2.992	0.536	0.093
H13	2.230	0.953	-1.458
H14	2.353	-1.694	-0.587
H15	0.939	-1.093	-1.494
H16	0.156	-1.943	0.715
H17	-2.775	-1.075	-0.635

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5638	2.4891	2.3833	1.4793	1.5441	2.4705	2.4310	1.1047	2.1957	2.2072	3.1600	3.3204	3.3447	2.8028	2.1095	3.3095
C2	1.5638		1.5723	2.4772	2.3968	2.5647	2.9522	3.7213	2.2204	1.0993	1.0987	2.2063	2.2372	3.4147	2.9856	3.3250	4.4849
C3	2.4891	1.5723		1.5548	2.3712	3.4658	4.0325	4.2816	3.3565	2.2162	2.2407	1.1003	1.1004	2.2274	2.2015	3.3142	5.0766
C4	2.3833	2.4772	1.5548		1.4879	3.1757	4.0830	3.4809	3.3305	3.2718	3.1982	2.1866	2.2177	1.0997	1.1119	2.1274	4.3140
N5	1.4793	2.3968	2.3712	1.4879		2.5432	3.6707	2.7649	2.1329	2.9998	3.2697	2.8561	3.3157	2.1449	2.1736	1.0192	3.7299
C6	1.5441	2.5647	3.4658	3.1757	2.5432		1.2329	1.3847	2.1250	3.3843	2.5679	4.3813	3.9606	4.2126	3.0315	2.7160	1.9849
O7	2.4705	2.9522	4.0325	4.0830	3.6707	1.2329		2.2966	2.9128	3.7066	2.4722	4.9911	4.2896	5.1689	3.8219	3.9401	2.4359
O8	2.4310	3.7213	4.2816	3.4809	2.7649	1.3847	2.2966		2.9017	4.5575	3.8728	5.1758	4.7977	4.3355	3.1520	2.4109	0.9794
H9	1.1047	2.2204	3.3565	3.3305	2.1329	2.1250	2.9128	2.9017		2.3610	2.8452	3.8001	4.2612	4.1657	3.8598	2.5739	3.7337
H10	2.1957	1.0993	2.2162	3.2718	2.9998	3.3843	3.7066	4.5575	2.3610		1.7722	2.3453	2.9243	4.0417	3.9681	3.9481	5.3463
H11	2.2072	1.0987	2.2407	3.1982	3.2697	2.5679	2.4722	3.8728	2.8452	1.7722		3.0084	2.4241	4.2059	3.3845	4.0914	4.4473
H12	3.1600	2.2063	1.1003	2.1866	2.8561	4.3813	4.9911	5.1758	3.8001	2.3453	3.0084		1.7773	2.4169	3.0643	3.8182	6.0318
H13	3.3204	2.2372	1.1004	2.2177	3.3157	3.9606	4.2896	4.7977	4.2612	2.9243	2.4241	1.7773		2.7888	2.4193	4.1723	5.4615
H14	3.3447	3.4147	2.2274	1.0997	2.1449	4.2126	5.1689	4.3355	4.1657	4.0417	4.2059	2.4169	2.7888		1.7849	2.5660	5.1654
H15	2.8028	2.9856	2.2015	1.1119	2.1736	3.0315	3.8219	3.1520	3.8598	3.9681	3.3845	3.0643	2.4193	1.7849		2.4935	3.8114
H16	2.1095	3.3250	3.3142	2.1274	1.0192	2.7160	3.9401	2.4109	2.5739	3.9481	4.0914	3.8182	4.1723	2.5660	2.4935		3.3421
H17	3.3095	4.4849	5.0766	4.3140	3.7299	1.9849	2.4359	0.9794	3.7337	5.3463	4.4473	6.0318	5.4615	5.1654	3.8114	3.3421

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.060	C1	C2	H10	109.845
C1	C2	H11	110.773	C1	N5	C4	106.872
C1	N5	H16	113.922	C1	C6	O7	125.281
C1	C6	O8	112.093	C2	C1	N5	103.888
C2	C1	C6	111.220	C2	C1	H9	111.463
C2	C3	C4	104.776	C2	C3	H12	110.028
C2	C3	H13	112.457	C3	C2	H10	110.860
C3	C2	H11	112.842	C3	C4	N5	102.374
C3	C4	H14	112.971	C3	C4	H15	110.188
C4	C3	H12	109.699	C4	C3	H13	112.147
C4	N5	H16	114.818	N5	C1	C6	114.508
N5	C1	H9	110.422	N5	C4	H14	111.085
N5	C4	H15	112.654	C6	C1	H9	105.491
C6	O8	H17	113.075	O7	C6	O8	122.553
H10	C2	H11	107.472	H12	C3	H13	107.722
H14	C4	H15	107.620

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CCD/6-31G

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: CCD/6-31G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)