CCCBDB calculation results Page

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

Energy calculated at CCD/6-311G**

	hartrees
Energy at 0K	-400.199629
Energy at 298.15K	-400.212153
HF Energy	-398.867681
Nuclear repulsion energy	399.539429

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3880	3706	71.68
2	A	3603	3441	5.25
3	A	3175	3033	16.78
4	A	3146	3004	21.74
5	A	3122	2982	29.65
6	A	3115	2976	31.82
7	A	3097	2957	24.23
8	A	3083	2944	18.07
9	A	3000	2865	63.23
10	A	1902	1817	238.33
11	A	1560	1490	0.45
12	A	1537	1468	5.71
13	A	1514	1446	0.23
14	A	1484	1417	21.12
15	A	1419	1355	26.15
16	A	1406	1343	6.86
17	A	1355	1294	11.11
18	A	1351	1290	1.67
19	A	1345	1285	2.60
20	A	1297	1239	11.12
21	A	1277	1220	3.45
22	A	1250	1193	16.30
23	A	1233	1178	19.83
24	A	1211	1156	240.46
25	A	1171	1118	10.87
26	A	1125	1075	1.31
27	A	1103	1054	6.03
28	A	1019	973	4.69
29	A	990	946	9.60
30	A	955	912	10.22
31	A	935	893	19.83
32	A	924	882	50.02
33	A	866	828	6.94
34	A	793	757	19.18
35	A	775	740	26.01
36	A	684	653	67.95
37	A	637	609	64.23
38	A	603	576	30.38
39	A	527	504	18.67
40	A	501	478	25.52
41	A	367	351	2.38
42	A	271	259	2.23
43	A	170	162	0.65
44	A	46	44	0.72
45	A	25	24	0.69

Unscaled Zero Point Vibrational Energy (zpe) 32423.1 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 30967.3 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/6-311G**

A	B	C
0.11551	0.05932	0.04829

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

Geometric Data calculated at CCD/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.151	0.808
C2	0.923	1.254	0.333
C3	2.002	0.492	-0.485
C4	1.461	-0.944	-0.572
N5	0.725	-1.076	0.686
C6	-1.352	0.177	-0.003
O7	-1.889	1.166	-0.419
O8	-1.861	-1.061	-0.161
H9	-0.358	0.307	1.851
H10	1.366	1.762	1.194
H11	0.392	2.001	-0.262
H12	2.958	0.497	0.048
H13	2.160	0.933	-1.473
H14	2.255	-1.695	-0.636
H15	0.814	-1.053	-1.461
H16	0.135	-1.898	0.710
H17	-2.690	-0.949	-0.634

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5459	2.4494	2.3211	1.4564	1.5341	2.4325	2.3845	1.0982	2.1794	2.1818	3.1221	3.2716	3.2875	2.7108	2.0597	3.2027
C2	1.5459		1.5531	2.4373	2.3648	2.5401	2.9126	3.6545	2.2006	1.0933	1.0921	2.1894	2.2128	3.3776	2.9249	3.2706	4.3409
C3	2.4494	1.5531		1.5378	2.3369	3.4034	3.9497	4.1759	3.3253	2.1989	2.2170	1.0942	1.0941	2.2070	2.1803	3.2594	4.9104
C4	2.3211	2.4373	1.5378		1.4633	3.0812	3.9624	3.3487	3.2774	3.2331	3.1481	2.1689	2.1970	1.0947	1.1053	2.0756	4.1511
N5	1.4564	2.3648	2.3369	1.4633		2.5215	3.6167	2.7206	2.1070	2.9535	3.2361	2.8051	3.2802	2.1149	2.1497	1.0118	3.6633
C6	1.5341	2.5401	3.4034	3.0812	2.5215		1.2001	1.3477	2.1077	3.3666	2.5373	4.3224	3.8824	4.1130	2.8868	2.6504	1.8586
O7	2.4325	2.9126	3.9497	3.9624	3.6167	1.2001		2.2427	2.8698	3.6812	2.4346	4.9153	4.1911	5.0406	3.6497	3.8419	2.2717
O8	2.3845	3.6545	4.1759	3.3487	2.7206	1.3477	2.2427		2.8595	4.4964	3.8030	5.0686	4.6764	4.1912	2.9742	2.3326	0.9615
H9	1.0982	2.2006	3.3253	3.2774	2.1070	2.1077	2.8698	2.8595		2.3496	2.8097	3.7790	4.2171	4.1252	3.7675	2.5308	3.6319
H10	2.1794	1.0933	2.1989	3.2331	2.9535	3.3666	3.6812	4.4964	2.3496		1.7670	2.3343	2.9042	4.0114	3.9093	3.8916	5.2096
H11	2.1818	1.0921	2.2170	3.1481	3.2361	2.5373	2.4346	3.8030	2.8097	1.7670		2.9894	2.3946	4.1552	3.3080	4.0258	4.2824
H12	3.1221	2.1894	1.0942	2.1689	2.8051	4.3224	4.9153	5.0686	3.7790	2.3343	2.9894		1.7721	2.4015	3.0460	3.7605	5.8697
H13	3.2716	2.2128	1.0941	2.1970	3.2802	3.8824	4.1911	4.6764	4.2171	2.9042	2.3946	1.7721		2.7597	2.3994	4.1086	5.2697
H14	3.2875	3.3776	2.2070	1.0947	2.1149	4.1130	5.0406	4.1912	4.1252	4.0114	4.1552	2.4015	2.7597		1.7805	2.5190	5.0009
H15	2.7108	2.9249	2.1803	1.1053	2.1497	2.8868	3.6497	2.9742	3.7675	3.9093	3.3080	3.0460	2.3994	1.7805		2.4267	3.6017
H16	2.0597	3.2706	3.2594	2.0756	1.0118	2.6504	3.8419	2.3326	2.5308	3.8916	4.0258	3.7605	4.1086	2.5190	2.4267		3.2693
H17	3.2027	4.3409	4.9104	4.1511	3.6633	1.8586	2.2717	0.9615	3.6319	5.2096	4.2824	5.8697	5.2697	5.0009	3.6017	3.2693

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.438	C1	C2	H10	110.151
C1	C2	H11	110.416	C1	N5	C4	105.306
C1	N5	H16	111.862	C1	C6	O7	125.215
C1	C6	O8	111.512	C2	C1	N5	103.890
C2	C1	C6	111.113	C2	C1	H9	111.536
C2	C3	C4	104.100	C2	C3	H12	110.385
C2	C3	H13	112.263	C3	C2	H10	111.195
C3	C2	H11	112.721	C3	C4	N5	102.248
C3	C4	H14	112.859	C3	C4	H15	110.085
C4	C3	H12	109.833	C4	C3	H13	112.083
C4	N5	H16	112.704	N5	C1	C6	114.930
N5	C1	H9	110.346	N5	C4	H14	110.716
N5	C4	H15	112.889	C6	C1	H9	105.189
C6	O8	H17	105.983	O7	C6	O8	123.237
H10	C2	H11	107.914	H12	C3	H13	108.152
H14	C4	H15	108.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CCD/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)