CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/3-21G

	hartrees
Energy at 0K	-398.407027
Energy at 298.15K	-398.419486
HF Energy	-398.131315
Nuclear repulsion energy	396.225643

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3498	3330	22.03
2	A	3469	3303	2.87
3	A	3188	3035	16.72
4	A	3164	3012	10.17
5	A	3141	2990	24.72
6	A	3132	2982	27.68
7	A	3117	2967	15.45
8	A	3098	2949	11.47
9	A	3002	2858	60.00
10	A	1747	1664	131.20
11	A	1596	1519	2.01
12	A	1582	1506	11.57
13	A	1562	1487	1.56
14	A	1484	1413	12.56
15	A	1394	1327	9.80
16	A	1387	1320	2.87
17	A	1375	1309	4.41
18	A	1366	1301	5.82
19	A	1354	1289	15.88
20	A	1303	1240	1.32
21	A	1266	1205	5.26
22	A	1238	1179	7.65
23	A	1224	1166	0.95
24	A	1148	1093	4.80
25	A	1118	1064	31.50
26	A	1093	1040	177.93
27	A	1077	1025	54.24
28	A	1013	965	24.43
29	A	953	907	5.38
30	A	923	879	0.27
31	A	897	853	3.36
32	A	878	836	40.23
33	A	850	810	21.55
34	A	775	738	14.89
35	A	729	694	38.26
36	A	674	641	106.52
37	A	625	595	75.79
38	A	585	557	33.98
39	A	506	482	17.60
40	A	498	474	40.84
41	A	362	344	3.81
42	A	272	259	2.88
43	A	180	171	0.79
44	A	69	66	0.65
45	A	37	35	0.55

Unscaled Zero Point Vibrational Energy (zpe) 31973.4 cm^-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 30438.7 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/3-21G

A	B	C
0.11264	0.05922	0.04768

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

Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.061	0.151	0.830
C2	0.901	1.266	0.342
C3	2.001	0.512	-0.480
C4	1.485	-0.946	-0.579
N5	0.710	-1.094	0.679
C6	-1.349	0.186	0.004
O7	-1.893	1.192	-0.437
O8	-1.839	-1.089	-0.163
H9	-0.356	0.302	1.877
H10	1.340	1.782	1.197
H11	0.352	1.996	-0.255
H12	2.950	0.533	0.057
H13	2.152	0.953	-1.467
H14	2.294	-1.679	-0.630
H15	0.862	-1.056	-1.484
H16	0.127	-1.931	0.716
H17	-2.688	-1.073	-0.672

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5514	2.4695	2.3623	1.4726	1.5309	2.4589	2.3845	1.0975	2.1808	2.1796	3.1322	3.2894	3.3208	2.7685	2.0938	3.2641
C2	1.5514		1.5665	2.4663	2.3918	2.5187	2.9012	3.6479	2.2058	1.0908	1.0908	2.1950	2.2215	3.3996	2.9538	3.3104	4.4016
C3	2.4695	1.5665		1.5497	2.3641	3.4004	3.9528	4.1722	3.3396	2.2052	2.2296	1.0915	1.0915	2.2153	2.1819	3.3026	4.9527
C4	2.3623	2.4663	1.5497		1.4846	3.1073	4.0007	3.3533	3.3131	3.2585	3.1694	2.1769	2.2007	1.0923	1.1041	2.1186	4.1760
N5	1.4726	2.3918	2.3641	1.4846		2.5168	3.6399	2.6845	2.1261	2.9898	3.2478	2.8376	3.2981	2.1363	2.1682	1.0203	3.6565
C6	1.5309	2.5187	3.4004	3.1073	2.5168		1.2261	1.3757	2.1230	3.3467	2.4974	4.3138	3.8749	4.1414	2.9405	2.6772	1.9575
O7	2.4589	2.9012	3.9528	4.0007	3.6399	1.2261		2.2982	2.9170	3.6695	2.3912	4.9128	4.1812	5.0803	3.7070	3.8943	2.4117
O8	2.3845	3.6479	4.1722	3.3533	2.6845	1.3757	2.2982		2.8799	4.4939	3.7847	5.0613	4.6695	4.2010	3.0073	2.3126	0.9898
H9	1.0975	2.2058	3.3396	3.3131	2.1261	2.1230	2.9170	2.8799		2.3513	2.8132	3.7807	4.2304	4.1508	3.8237	2.5627	3.7178
H10	2.1808	1.0908	2.2052	3.2585	2.9898	3.3467	3.6695	4.4939	2.3513		1.7686	2.3352	2.9055	4.0283	3.9328	3.9356	5.2783
H11	2.1796	1.0908	2.2296	3.1694	3.2478	2.4974	2.3912	3.7847	2.8132	1.7686		2.9982	2.4078	4.1731	3.3292	4.0511	4.3391
H12	3.1322	2.1950	1.0915	2.1769	2.8376	4.3138	4.9128	5.0613	3.7807	2.3352	2.9982		1.7711	2.4073	3.0428	3.8042	5.9074
H13	3.2894	2.2215	1.0915	2.2007	3.2981	3.8749	4.1812	4.6695	4.2304	2.9055	2.4078	1.7711		2.7656	2.3879	4.1453	5.3071
H14	3.3208	3.3996	2.2153	1.0923	2.1363	4.1414	5.0803	4.2010	4.1508	4.0283	4.1731	2.4073	2.7656		1.7792	2.5629	5.0187
H15	2.7685	2.9538	2.1819	1.1041	2.1682	2.9405	3.7070	3.0073	3.8237	3.9328	3.3292	3.0428	2.3879	1.7792		2.4785	3.6420
H16	2.0938	3.3104	3.3026	2.1186	1.0203	2.6772	3.8943	2.3126	2.5627	3.9356	4.0511	3.8042	4.1453	2.5629	2.4785		3.2539
H17	3.2641	4.4016	4.9527	4.1760	3.6565	1.9575	2.4117	0.9898	3.7178	5.2783	4.3391	5.9074	5.3071	5.0187	3.6420	3.2539

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.752	C1	C2	H10	110.032
C1	C2	H11	109.940	C1	N5	C4	106.039
C1	N5	H16	113.010	C1	C6	O7	125.868
C1	C6	O8	110.134	C2	C1	N5	104.519
C2	C1	C6	109.599	C2	C1	H9	111.609
C2	C3	C4	104.641	C2	C3	H12	110.062
C2	C3	H13	112.161	C3	C2	H10	110.901
C3	C2	H11	112.858	C3	C4	N5	102.338
C3	C4	H14	112.812	C3	C4	H15	109.458
C4	C3	H12	109.799	C4	C3	H13	111.684
C4	N5	H16	114.236	N5	C1	C6	113.839
N5	C1	H9	110.789	N5	C4	H14	111.084
N5	C4	H15	112.948	C6	C1	H9	106.583
C6	O8	H17	110.638	O7	C6	O8	123.990
H10	C2	H11	108.323	H12	C3	H13	108.454
H14	C4	H15	108.197

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)