CCCBDB calculation results Page

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

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-399.253609
Energy at 298.15K	-399.266182
HF Energy	-398.577220
Nuclear repulsion energy	393.910231

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 CID/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3822	3574	66.37
2	A	3725	3484	10.80
3	A	3234	3024	22.61
4	A	3207	2999	24.47
5	A	3196	2989	25.59
6	A	3182	2976	33.52
7	A	3159	2954	22.48
8	A	3143	2939	16.73
9	A	3049	2852	76.39
10	A	1834	1715	224.40
11	A	1638	1531	2.05
12	A	1624	1519	7.07
13	A	1603	1500	1.76
14	A	1561	1460	20.98
15	A	1464	1369	11.85
16	A	1452	1358	11.02
17	A	1440	1346	0.75
18	A	1420	1328	9.25
19	A	1409	1317	32.00
20	A	1347	1259	4.73
21	A	1323	1237	2.22
22	A	1296	1212	9.73
23	A	1275	1193	6.73
24	A	1221	1142	26.89
25	A	1198	1121	243.39
26	A	1187	1110	14.15
27	A	1140	1066	34.94
28	A	1039	971	9.00
29	A	1014	948	13.20
30	A	980	917	2.18
31	A	953	891	5.31
32	A	915	856	16.86
33	A	864	808	59.52
34	A	836	781	2.30
35	A	751	702	63.77
36	A	685	641	99.54
37	A	648	606	156.11
38	A	604	565	52.62
39	A	543	508	24.44
40	A	498	466	33.68
41	A	356	333	4.36
42	A	275	257	2.95
43	A	180	169	0.77
44	A	41	38	1.68
45	A	26	24	0.43

Unscaled Zero Point Vibrational Energy (zpe) 33177.0 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 31027.1 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 CID/6-31G

A	B	C
0.12055	0.05510	0.04432

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

Geometric Data calculated at CID/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.062	0.155	0.803
C2	0.918	1.261	0.326
C3	2.034	0.505	-0.462
C4	1.533	-0.952	-0.558
N5	0.708	-1.087	0.660
C6	-1.363	0.181	-0.003
O7	-1.916	1.187	-0.424
O8	-1.905	-1.071	-0.162
H9	-0.360	0.304	1.845
H10	1.337	1.780	1.188
H11	0.399	2.002	-0.281
H12	2.970	0.535	0.096
H13	2.218	0.942	-1.445
H14	2.343	-1.681	-0.567
H15	0.946	-1.094	-1.480
H16	0.155	-1.931	0.717
H17	-2.755	-1.079	-0.631

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5529	2.4725	2.3708	1.4680	1.5309	2.4514	2.4149	1.0947	2.1784	2.1908	3.1362	3.2968	3.3210	2.7903	2.0984	3.2912
C2	1.5529		1.5611	2.4614	2.3811	2.5453	2.9322	3.6941	2.2043	1.0896	1.0892	2.1887	2.2196	3.3887	2.9676	3.3049	4.4590
C3	2.4725	1.5611		1.5439	2.3560	3.4428	4.0079	4.2531	3.3311	2.1981	2.2235	1.0908	1.0909	2.2103	2.1850	3.2942	5.0466
C4	2.3708	2.4614	1.5439		1.4775	3.1588	4.0606	3.4632	3.3076	3.2480	3.1761	2.1695	2.2008	1.0900	1.1017	2.1171	4.2903
N5	1.4680	2.3811	2.3560	1.4775		2.5173	3.6378	2.7399	2.1171	2.9819	3.2438	2.8401	3.2905	2.1287	2.1533	1.0103	3.6960
C6	1.5309	2.5453	3.4428	3.1588	2.5173		1.2233	1.3730	2.1064	3.3565	2.5494	4.3487	3.9349	4.1858	3.0229	2.6985	1.9795
O7	2.4514	2.9322	4.0079	4.0606	3.6378	1.2233		2.2733	2.8896	3.6783	2.4581	4.9565	4.2650	5.1368	3.8090	3.9134	2.4257
O8	2.4149	3.6941	4.2531	3.4632	2.7399	1.3730	2.2733		2.8820	4.5233	3.8426	5.1397	4.7646	4.3115	3.1417	2.3999	0.9705
H9	1.0947	2.2043	3.3311	3.3076	2.1171	2.1064	2.8896	2.8820		2.3434	2.8252	3.7689	4.2285	4.1314	3.8366	2.5559	3.7121
H10	2.1784	1.0896	2.1981	3.2480	2.9819	3.3565	3.6783	4.5233	2.3434		1.7569	2.3250	2.8993	4.0082	3.9402	3.9223	5.3128
H11	2.1908	1.0892	2.2235	3.1761	3.2438	2.5494	2.4581	3.8426	2.8252	1.7569		2.9836	2.4051	4.1741	3.3642	4.0646	4.4229
H12	3.1362	2.1887	1.0908	2.1695	2.8401	4.3487	4.9565	5.1397	3.7689	2.3250	2.9836		1.7621	2.3966	3.0388	3.7934	5.9926
H13	3.2968	2.2196	1.0909	2.2008	3.2905	3.9349	4.2650	4.7646	4.2285	2.8993	2.4051	1.7621		2.7689	2.4008	4.1451	5.4295
H14	3.3210	3.3887	2.2103	1.0900	2.1287	4.1858	5.1368	4.3115	4.1314	4.0082	4.1741	2.3966	2.7689		1.7695	2.5492	5.1341
H15	2.7903	2.9676	2.1850	1.1017	2.1533	3.0229	3.8090	3.1417	3.8366	3.9402	3.3642	3.0388	2.4008	1.7695		2.4808	3.7973
H16	2.0984	3.3049	3.2942	2.1171	1.0103	2.6985	3.9134	2.3999	2.5559	3.9223	4.0646	3.7934	4.1451	2.5492	2.4808		3.3186
H17	3.2912	4.4590	5.0466	4.2903	3.6960	1.9795	2.4257	0.9705	3.7121	5.3128	4.4229	5.9926	5.4295	5.1341	3.7973	3.3186

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.120	C1	C2	H10	109.806
C1	C2	H11	110.808	C1	N5	C4	107.200
C1	N5	H16	114.447	C1	C6	O7	125.394
C1	C6	O8	112.413	C2	C1	N5	104.001
C2	C1	C6	111.254	C2	C1	H9	111.558
C2	C3	C4	104.881	C2	C3	H12	109.975
C2	C3	H13	112.426	C3	C2	H10	110.783
C3	C2	H11	112.849	C3	C4	N5	102.464
C3	C4	H14	112.977	C3	C4	H15	110.244
C4	C3	H12	109.666	C4	C3	H13	112.148
C4	N5	H16	115.365	N5	C1	C6	114.139
N5	C1	H9	110.559	N5	C4	H14	111.120
N5	C4	H15	112.396	C6	C1	H9	105.488
C6	O8	H17	114.184	O7	C6	O8	122.125
H10	C2	H11	107.484	H12	C3	H13	107.731
H14	C4	H15	107.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CID/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: CID/6-31G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)