CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/STO-3G

	hartrees
Energy at 0K	-395.365771
Energy at 298.15K	-395.377620
HF Energy	-395.214492
Nuclear repulsion energy	388.131553

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 B2PLYP=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3778	3778	15.89
2	A	3611	3611	1.03
3	A	3519	3519	1.51
4	A	3510	3510	0.21
5	A	3467	3467	4.97
6	A	3403	3403	2.11
7	A	3396	3396	1.48
8	A	3387	3387	1.33
9	A	3332	3332	11.68
10	A	1859	1859	50.45
11	A	1705	1705	2.34
12	A	1694	1694	1.55
13	A	1683	1683	0.50
14	A	1573	1573	2.74
15	A	1507	1507	5.15
16	A	1491	1491	10.42
17	A	1475	1475	13.15
18	A	1456	1456	0.58
19	A	1418	1418	6.95
20	A	1387	1387	7.37
21	A	1369	1369	3.97
22	A	1335	1335	3.16
23	A	1278	1278	5.19
24	A	1243	1243	15.77
25	A	1219	1219	115.40
26	A	1196	1196	4.08
27	A	1176	1176	2.55
28	A	1106	1106	13.70
29	A	1038	1038	2.86
30	A	1003	1003	1.46
31	A	996	996	4.35
32	A	967	967	21.56
33	A	881	881	2.86
34	A	816	816	1.03
35	A	758	758	9.35
36	A	650	650	22.35
37	A	625	625	60.99
38	A	581	581	22.26
39	A	512	512	8.05
40	A	449	449	20.36
41	A	309	309	4.24
42	A	221	221	1.68
43	A	163	163	0.56
44	A	68	68	0.43
45	A	46	46	0.38

Unscaled Zero Point Vibrational Energy (zpe) 34326.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34326.8 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 B2PLYP=FULL/STO-3G

A	B	C
0.11179	0.05510	0.04470

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

Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.142	0.821
C2	0.934	1.270	0.351
C3	2.044	0.527	-0.476
C4	1.533	-0.942	-0.590
N5	0.751	-1.104	0.670
C6	-1.397	0.182	-0.003
O7	-1.966	1.204	-0.431
O8	-1.901	-1.111	-0.150
H9	-0.343	0.277	1.882
H10	1.371	1.780	1.221
H11	0.396	2.022	-0.245
H12	3.000	0.550	0.067
H13	2.205	0.984	-1.463
H14	2.349	-1.684	-0.642
H15	0.914	-1.057	-1.506
H16	0.152	-1.960	0.672
H17	-2.772	-0.995	-0.645

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5669	2.4906	2.3797	1.4879	1.5820	2.5258	2.4396	1.1091	2.2023	2.2061	3.1649	3.3168	3.3492	2.7896	2.1167	3.2974
C2	1.5669		1.5707	2.4772	2.4024	2.5962	3.0048	3.7357	2.2273	1.0990	1.1004	2.2058	2.2334	3.4221	2.9772	3.3383	4.4566
C3	2.4906	1.5707		1.5598	2.3760	3.4900	4.0671	4.2834	3.3644	2.2144	2.2375	1.0993	1.0997	2.2378	2.2014	3.3287	5.0539
C4	2.3797	2.4772	1.5598		1.4912	3.1924	4.1077	3.4654	3.3335	3.2734	3.1940	2.1928	2.2197	1.1039	1.1118	2.1290	4.3058
N5	1.4879	2.4024	2.3760	1.4912		2.5927	3.7315	2.7758	2.1384	3.0008	3.2770	2.8556	3.3206	2.1472	2.1831	1.0443	3.7626
C6	1.5820	2.5962	3.4900	3.1924	2.5927		1.2453	1.3961	2.1612	3.4214	2.5799	4.4121	3.9687	4.2334	3.0230	2.7282	1.9215
O7	2.5258	3.0048	4.0671	4.1077	3.7315	1.2453		2.3326	2.9741	3.7678	2.5067	5.0334	4.3030	5.1964	3.8163	3.9637	2.3518
O8	2.4396	3.7357	4.2834	3.4654	2.7758	1.3961	2.3326		2.9124	4.5758	3.8859	5.1785	4.7930	4.3160	3.1250	2.3685	1.0090
H9	1.1091	2.2273	3.3644	3.3335	2.1384	2.1612	2.9741	2.9124		2.3730	2.8486	3.8133	4.2641	4.1785	3.8522	2.5904	3.7290
H10	2.2023	1.0990	2.2144	3.2734	3.0008	3.4214	3.7678	4.5758	2.3730		1.7770	2.3452	2.9215	4.0528	3.9617	3.9710	5.3241
H11	2.2061	1.1004	2.2375	3.1940	3.2770	2.5799	2.5067	3.8859	2.8486	1.7770		3.0078	2.4161	4.2081	3.3680	4.0934	4.3935
H12	3.1649	2.2058	1.0993	2.1928	2.8556	4.4121	5.0334	5.1785	3.8133	2.3452	3.0078		1.7776	2.4317	3.0666	3.8433	6.0174
H13	3.3168	2.2334	1.0997	2.2197	3.3206	3.9687	4.3030	4.7930	4.2641	2.9215	2.4161	1.7776		2.7951	2.4156	4.1762	5.4191
H14	3.3492	3.4221	2.2378	1.1039	2.1472	4.2334	5.1964	4.3160	4.1785	4.0528	4.2081	2.4317	2.7951		1.7883	2.5747	5.1674
H15	2.7896	2.9772	2.2014	1.1118	2.1831	3.0230	3.8163	3.1250	3.8522	3.9617	3.3680	3.0666	2.4156	1.7883		2.4782	3.7865
H16	2.1167	3.3383	3.3287	2.1290	1.0443	2.7282	3.9637	2.3685	2.5904	3.9710	4.0934	3.8433	4.1762	2.5747	2.4782		3.3492
H17	3.2974	4.4566	5.0539	4.3058	3.7626	1.9215	2.3518	1.0090	3.7290	5.3241	4.3935	6.0174	5.4191	5.1674	3.7865	3.3492

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.081	C1	C2	H10	110.159
C1	C2	H11	110.376	C1	N5	C4	106.029
C1	N5	H16	112.229	C1	C6	O7	126.181
C1	C6	O8	109.847	C2	C1	N5	103.674
C2	C1	C6	111.068	C2	C1	H9	111.533
C2	C3	C4	104.614	C2	C3	H12	110.152
C2	C3	H13	112.311	C3	C2	H10	110.849
C3	C2	H11	112.599	C3	C4	N5	102.269
C3	C4	H14	113.188	C3	C4	H15	109.842
C4	C3	H12	109.891	C4	C3	H13	111.992
C4	N5	H16	113.027	N5	C1	C6	115.209
N5	C1	H9	109.997	N5	C4	H14	110.776
N5	C4	H15	113.197	C6	C1	H9	105.507
C6	O8	H17	104.912	O7	C6	O8	123.939
H10	C2	H11	107.786	H12	C3	H13	107.873
H14	C4	H15	107.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP=FULL/STO-3G

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: B2PLYP=FULL/STO-3G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)