CCCBDB calculation results Page

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

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-400.064854
Energy at 298.15K	-400.077371
HF Energy	-398.790762
Nuclear repulsion energy	398.490872

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3860	3637	77.58
2	A	3637	3427	7.11
3	A	3218	3032	15.45
4	A	3190	3006	19.70
5	A	3171	2988	29.01
6	A	3158	2976	30.70
7	A	3139	2958	26.07
8	A	3122	2942	16.01
9	A	3036	2861	66.91
10	A	1874	1766	265.29
11	A	1581	1490	0.24
12	A	1560	1470	5.24
13	A	1537	1448	0.29
14	A	1492	1406	23.64
15	A	1420	1338	19.24
16	A	1408	1327	15.16
17	A	1368	1289	1.63
18	A	1362	1283	4.40
19	A	1352	1274	24.75
20	A	1303	1228	8.90
21	A	1286	1212	1.50
22	A	1257	1184	12.08
23	A	1236	1165	4.10
24	A	1198	1129	257.90
25	A	1177	1109	14.25
26	A	1137	1071	1.37
27	A	1110	1046	7.25
28	A	1019	960	4.10
29	A	994	937	11.15
30	A	959	904	5.10
31	A	938	884	6.85
32	A	921	868	70.42
33	A	871	821	9.31
34	A	799	752	15.75
35	A	773	728	27.54
36	A	681	642	65.38
37	A	636	599	78.69
38	A	601	566	35.78
39	A	529	499	19.91
40	A	493	465	25.20
41	A	366	345	2.75
42	A	269	254	2.23
43	A	170	160	0.71
44	A	50	47	0.38
45	A	31	29	1.55

Unscaled Zero Point Vibrational Energy (zpe) 32644.5 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 30760.9 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/6-31+G**

A	B	C
0.11634	0.05845	0.04763

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

Geometric Data calculated at CCD/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.146	0.802
C2	0.921	1.251	0.335
C3	2.011	0.499	-0.473
C4	1.486	-0.939	-0.572
N5	0.728	-1.079	0.673
C6	-1.356	0.175	-0.006
O7	-1.899	1.175	-0.418
O8	-1.881	-1.065	-0.157
H9	-0.360	0.292	1.843
H10	1.349	1.757	1.198
H11	0.395	1.996	-0.259
H12	2.958	0.510	0.067
H13	2.179	0.943	-1.454
H14	2.281	-1.683	-0.622
H15	0.857	-1.055	-1.469
H16	0.151	-1.910	0.698
H17	-2.722	-0.972	-0.627

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5442	2.4503	2.3302	1.4578	1.5346	2.4412	2.3946	1.0949	2.1714	2.1792	3.1196	3.2712	3.2888	2.7253	2.0689	3.2280
C2	1.5442		1.5507	2.4366	2.3619	2.5412	2.9192	3.6682	2.1984	1.0892	1.0885	2.1845	2.2082	3.3721	2.9282	3.2735	4.3739
C3	2.4503	1.5507		1.5346	2.3343	3.4146	3.9680	4.2066	3.3202	2.1938	2.2134	1.0903	1.0902	2.2037	2.1772	3.2610	4.9582
C4	2.3302	2.4366	1.5346		1.4645	3.1042	3.9936	3.3948	3.2792	3.2285	3.1474	2.1624	2.1914	1.0903	1.1013	2.0827	4.2076
N5	1.4578	2.3619	2.3343	1.4645		2.5252	3.6295	2.7385	2.1047	2.9501	3.2307	2.8043	3.2741	2.1108	2.1465	1.0121	3.6882
C6	1.5346	2.5412	3.4146	3.1042	2.5252		1.2107	1.3548	2.1032	3.3576	2.5394	4.3278	3.8965	4.1305	2.9243	2.6675	1.8881
O7	2.4412	2.9192	3.9680	3.9936	3.6295	1.2107		2.2556	2.8739	3.6744	2.4413	4.9262	4.2134	5.0680	3.6980	3.8693	2.3090
O8	2.3946	3.6682	4.2066	3.3948	2.7385	1.3548	2.2556		2.8557	4.4987	3.8163	5.0942	4.7117	4.2340	3.0366	2.3619	0.9672
H9	1.0949	2.1984	3.3202	3.2792	2.1047	2.1032	2.8739	2.8557		2.3413	2.8090	3.7695	4.2114	4.1171	3.7767	2.5339	3.6434
H10	2.1714	1.0892	2.1938	3.2285	2.9501	3.3576	3.6744	4.4987	2.3413		1.7585	2.3292	2.8959	4.0018	3.9073	3.8901	5.2298
H11	2.1792	1.0885	2.2134	3.1474	3.2307	2.5394	2.4413	3.8163	2.8090	1.7585		2.9812	2.3916	4.1506	3.3153	4.0296	4.3195
H12	3.1196	2.1845	1.0903	2.1624	2.8043	4.3278	4.9262	5.0942	3.7695	2.3292	2.9812		1.7632	2.3956	3.0369	3.7593	5.9106
H13	3.2712	2.2082	1.0902	2.1914	3.2741	3.8965	4.2134	4.7117	4.2114	2.8959	2.3916	1.7632		2.7567	2.3961	4.1093	5.3259
H14	3.2888	3.3721	2.2037	1.0903	2.1108	4.1305	5.0680	4.2340	4.1171	4.0018	4.1506	2.3956	2.7567		1.7721	2.5164	5.0533
H15	2.7253	2.9282	2.1772	1.1013	2.1465	2.9243	3.6980	3.0366	3.7767	3.9073	3.3153	3.0369	2.3961	1.7721		2.4347	3.6774
H16	2.0689	3.2735	3.2610	2.0827	1.0121	2.6675	3.8693	2.3619	2.5339	3.8901	4.0296	3.7593	4.1093	2.5164	2.4347		3.3003
H17	3.2280	4.3739	4.9582	4.2076	3.6882	1.8881	2.3090	0.9672	3.6434	5.2298	4.3195	5.9106	5.3259	5.0533	3.6774	3.3003

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.693	C1	C2	H10	109.882
C1	C2	H11	110.540	C1	N5	C4	105.764
C1	N5	H16	112.535	C1	C6	O7	125.141
C1	C6	O8	111.791	C2	C1	N5	103.735
C2	C1	C6	111.257	C2	C1	H9	111.685
C2	C3	C4	104.323	C2	C3	H12	110.396
C2	C3	H13	112.297	C3	C2	H10	111.200
C3	C2	H11	112.820	C3	C4	N5	102.193
C3	C4	H14	113.097	C3	C4	H15	110.297
C4	C3	H12	109.783	C4	C3	H13	112.101
C4	N5	H16	113.208	N5	C1	C6	115.079
N5	C1	H9	110.271	N5	C4	H14	110.569
N5	C4	H15	112.799	C6	C1	H9	104.995
C6	O8	H17	107.630	O7	C6	O8	122.995
H10	C2	H11	107.704	H12	C3	H13	107.929
H14	C4	H15	107.915

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CCD/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)