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	-400.042522
Energy at 298.15K	-400.055103
HF Energy	-398.781230
Nuclear repulsion energy	398.926590

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	3875	3633	67.98
2	A	3639	3412	4.49
3	A	3226	3025	17.57
4	A	3200	3001	17.00
5	A	3176	2978	33.17
6	A	3167	2969	30.85
7	A	3149	2952	21.05
8	A	3124	2929	17.92
9	A	3046	2856	61.95
10	A	1907	1788	222.29
11	A	1592	1493	1.07
12	A	1572	1474	3.85
13	A	1550	1453	0.22
14	A	1499	1406	21.34
15	A	1433	1343	24.27
16	A	1419	1330	10.36
17	A	1378	1292	6.73
18	A	1369	1284	19.95
19	A	1367	1282	1.59
20	A	1307	1226	8.94
21	A	1296	1215	1.38
22	A	1265	1186	14.42
23	A	1244	1167	10.12
24	A	1214	1138	244.79
25	A	1184	1110	14.13
26	A	1142	1071	1.99
27	A	1115	1045	6.21
28	A	1028	964	6.31
29	A	999	937	8.98
30	A	964	904	5.21
31	A	945	886	14.47
32	A	932	873	60.67
33	A	874	820	13.54
34	A	804	753	5.72
35	A	776	728	36.52
36	A	689	646	96.90
37	A	638	598	57.97
38	A	606	568	24.14
39	A	525	492	15.22
40	A	507	476	29.30
41	A	369	346	2.14
42	A	274	257	2.71
43	A	180	169	0.60
44	A	51	48	0.15
45	A	38	36	1.45

Unscaled Zero Point Vibrational Energy (zpe) 32825.8 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 30777.4 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 CCD/6-31G**

A	B	C
0.11722	0.05854	0.04741

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	-0.050	0.149	0.807
C2	0.918	1.251	0.333
C3	2.000	0.497	-0.480
C4	1.469	-0.939	-0.573
N5	0.728	-1.075	0.681
C6	-1.351	0.175	-0.003
O7	-1.894	1.172	-0.419
O8	-1.862	-1.068	-0.159
H9	-0.357	0.299	1.848
H10	1.353	1.761	1.191
H11	0.387	1.994	-0.258
H12	2.950	0.506	0.053
H13	2.162	0.938	-1.462
H14	2.263	-1.683	-0.633
H15	0.834	-1.052	-1.465
H16	0.144	-1.900	0.703
H17	-2.696	-0.966	-0.636

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5424	2.4455	2.3230	1.4560	1.5323	2.4394	2.3867	1.0949	2.1718	2.1753	3.1146	3.2665	3.2836	2.7179	2.0605	3.2129
C2	1.5424		1.5491	2.4334	2.3598	2.5338	2.9126	3.6540	2.1968	1.0886	1.0879	2.1826	2.2067	3.3695	2.9233	3.2660	4.3491
C3	2.4455	1.5491		1.5336	2.3310	3.3995	3.9528	4.1794	3.3179	2.1925	2.2115	1.0895	1.0895	2.2013	2.1746	3.2539	4.9205
C4	2.3230	2.4334	1.5336		1.4625	3.0847	3.9736	3.3593	3.2750	3.2271	3.1416	2.1618	2.1896	1.0902	1.1007	2.0754	4.1651
N5	1.4560	2.3598	2.3310	1.4625		2.5204	3.6244	2.7234	2.1043	2.9484	3.2274	2.7981	3.2712	2.1096	2.1486	1.0113	3.6703
C6	1.5323	2.5338	3.3995	3.0847	2.5204		1.2092	1.3528	2.1043	3.3545	2.5286	4.3141	3.8798	4.1120	2.9009	2.6526	1.8737
O7	2.4394	2.9126	3.9528	3.9736	3.6244	1.2092		2.2546	2.8745	3.6726	2.4305	4.9131	4.1953	5.0479	3.6719	3.8532	2.2928
O8	2.3867	3.6540	4.1794	3.3593	2.7234	1.3528	2.2546		2.8567	4.4904	3.8004	5.0678	4.6819	4.1980	2.9962	2.3366	0.9658
H9	1.0949	2.1968	3.3179	3.2750	2.1043	2.1043	2.8745	2.8567		2.3433	2.8037	3.7683	4.2083	4.1167	3.7706	2.5294	3.6386
H10	2.1718	1.0886	2.1925	3.2271	2.9484	3.3545	3.6726	4.4904	2.3433		1.7578	2.3284	2.8937	4.0021	3.9034	3.8862	5.2122
H11	2.1753	1.0879	2.2115	3.1416	3.2274	2.5286	2.4305	3.8004	2.8037	1.7578		2.9802	2.3906	4.1449	3.3062	4.0180	4.2900
H12	3.1146	2.1826	1.0895	2.1618	2.7981	4.3141	4.9131	5.0678	3.7683	2.3284	2.9802		1.7619	2.3946	3.0347	3.7531	5.8751
H13	3.2665	2.2067	1.0895	2.1896	3.2712	3.8798	4.1953	4.6819	4.2083	2.8937	2.3906	1.7619		2.7513	2.3924	4.1008	5.2826
H14	3.2836	3.3695	2.2013	1.0902	2.1096	4.1120	5.0479	4.1980	4.1167	4.0021	4.1449	2.3946	2.7513		1.7703	2.5144	5.0104
H15	2.7179	2.9233	2.1746	1.1007	2.1486	2.9009	3.6719	2.9962	3.7706	3.9034	3.3062	3.0347	2.3924	1.7703		2.4281	3.6267
H16	2.0605	3.2660	3.2539	2.0754	1.0113	2.6526	3.8532	2.3366	2.5294	3.8862	4.0180	3.7531	4.1008	2.5144	2.4281		3.2755
H17	3.2129	4.3491	4.9205	4.1651	3.6703	1.8737	2.2928	0.9658	3.6386	5.2122	4.2900	5.8751	5.2826	5.0104	3.6267	3.2755

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.570	C1	C2	H10	110.073
C1	C2	H11	110.394	C1	N5	C4	105.490
C1	N5	H16	111.987	C1	C6	O7	125.280
C1	C6	O8	111.477	C2	C1	N5	103.779
C2	C1	C6	110.987	C2	C1	H9	111.684
C2	C3	C4	104.253	C2	C3	H12	110.408
C2	C3	H13	112.344	C3	C2	H10	111.252
C3	C2	H11	112.826	C3	C4	N5	102.133
C3	C4	H14	112.975	C3	C4	H15	110.193
C4	C3	H12	109.841	C4	C3	H13	112.066
C4	N5	H16	112.789	N5	C1	C6	114.980
N5	C1	H9	110.357	N5	C4	H14	110.624
N5	C4	H15	113.158	C6	C1	H9	105.225
C6	O8	H17	106.626	O7	C6	O8	123.192
H10	C2	H11	107.727	H12	C3	H13	107.917
H14	C4	H15	107.801

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)