CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVDZ

	hartrees
Energy at 0K	-400.785736
Energy at 298.15K	-400.798253
HF Energy	-400.376284
Nuclear repulsion energy	397.310630

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3733	3579	69.84
2	A	3549	3402	5.64
3	A	3165	3034	19.76
4	A	3140	3010	13.28
5	A	3115	2986	29.87
6	A	3110	2981	42.20
7	A	3089	2961	19.07
8	A	3062	2935	19.89
9	A	2967	2844	75.01
10	A	1825	1749	220.14
11	A	1516	1453	0.80
12	A	1498	1436	5.12
13	A	1476	1415	0.76
14	A	1453	1393	18.32
15	A	1378	1321	20.32
16	A	1368	1312	8.30
17	A	1336	1281	7.64
18	A	1326	1271	11.86
19	A	1315	1260	1.86
20	A	1257	1205	4.64
21	A	1247	1195	2.74
22	A	1219	1168	13.87
23	A	1205	1155	9.78
24	A	1171	1123	215.57
25	A	1155	1107	28.34
26	A	1110	1064	4.27
27	A	1084	1039	6.10
28	A	1008	966	4.28
29	A	972	932	9.10
30	A	939	900	3.89
31	A	925	887	7.73
32	A	907	869	57.68
33	A	851	815	21.23
34	A	787	755	0.98
35	A	752	721	35.44
36	A	682	654	93.01
37	A	625	599	44.21
38	A	595	571	11.82
39	A	513	492	32.44
40	A	498	478	12.66
41	A	359	344	1.80
42	A	265	254	2.91
43	A	191	183	0.25
44	A	63	60	0.17
45	A	43	41	1.59

Unscaled Zero Point Vibrational Energy (zpe) 31923.7 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 30598.8 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/cc-pVDZ

A	B	C
0.11883	0.05744	0.04623

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.149	0.805
C2	0.914	1.258	0.327
C3	2.004	0.503	-0.482
C4	1.479	-0.939	-0.568
N5	0.734	-1.072	0.685
C6	-1.362	0.173	0.005
O7	-1.910	1.166	-0.416
O8	-1.854	-1.076	-0.164
H9	-0.356	0.302	1.855
H10	1.350	1.780	1.189
H11	0.370	1.999	-0.273
H12	2.961	0.520	0.057
H13	2.167	0.942	-1.476
H14	2.283	-1.687	-0.621
H15	0.842	-1.061	-1.471
H16	0.148	-1.903	0.708
H17	-2.689	-0.972	-0.649

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5450	2.4493	2.3253	1.4569	1.5365	2.4461	2.3868	1.1037	2.1831	2.1817	3.1253	3.2783	3.2943	2.7280	2.0646	3.2149
C2	1.5450		1.5528	2.4383	2.3644	2.5417	2.9216	3.6541	2.2044	1.0979	1.0973	2.1930	2.2182	3.3831	2.9351	3.2751	4.3480
C3	2.4493	1.5528		1.5369	2.3352	3.4165	3.9701	4.1807	3.3265	2.2016	2.2245	1.0992	1.0990	2.2119	2.1848	3.2634	4.9218
C4	2.3253	2.4383	1.5369		1.4630	3.1035	3.9922	3.3601	3.2824	3.2392	3.1536	2.1723	2.1989	1.1000	1.1113	2.0807	4.1686
N5	1.4569	2.3644	2.3352	1.4630		2.5307	3.6350	2.7241	2.1087	2.9609	3.2374	2.8091	3.2828	2.1173	2.1581	1.0173	3.6753
C6	1.5365	2.5417	3.4165	3.1035	2.5307		1.2102	1.3531	2.1095	3.3673	2.5324	4.3376	3.9035	4.1398	2.9255	2.6615	1.8706
O7	2.4461	2.9216	3.9701	3.9922	3.6350	1.2102		2.2570	2.8840	3.6854	2.4322	4.9370	4.2187	5.0762	3.6945	3.8627	2.2870
O8	2.3868	3.6541	4.1807	3.3601	2.7241	1.3531	2.2570		2.8675	4.5007	3.7971	5.0784	4.6865	4.2076	2.9965	2.3355	0.9710
H9	1.1037	2.2044	3.3265	3.2824	2.1087	2.1095	2.8840	2.8675		2.3529	2.8165	3.7792	4.2268	4.1294	3.7885	2.5364	3.6520
H10	2.1831	1.0979	2.2016	3.2392	2.9609	3.3673	3.6854	4.5007	2.3529		1.7735	2.3371	2.9103	4.0202	3.9244	3.9039	5.2214
H11	2.1817	1.0973	2.2245	3.1536	3.2374	2.5324	2.4322	3.7971	2.8165	1.7735		3.0014	2.4066	4.1670	3.3197	4.0299	4.2809
H12	3.1253	2.1930	1.0992	2.1723	2.8091	4.3376	4.9370	5.0784	3.7792	2.3371	3.0014		1.7777	2.4064	3.0540	3.7702	5.8868
H13	3.2783	2.2182	1.0990	2.1989	3.2828	3.9035	4.2187	4.6865	4.2268	2.9103	2.4066	1.7777		2.7664	2.4012	4.1161	5.2844
H14	3.2943	3.3831	2.2119	1.1000	2.1173	4.1398	5.0762	4.2076	4.1294	4.0202	4.1670	2.4064	2.7664		1.7861	2.5249	5.0238
H15	2.7280	2.9351	2.1848	1.1113	2.1581	2.9255	3.6945	2.9965	3.7885	3.9244	3.3197	3.0540	2.4012	1.7861		2.4372	3.6268
H16	2.0646	3.2751	3.2634	2.0807	1.0173	2.6615	3.8627	2.3355	2.5364	3.9039	4.0299	3.7702	4.1161	2.5249	2.4372		3.2802
H17	3.2149	4.3480	4.9218	4.1686	3.6753	1.8706	2.2870	0.9710	3.6520	5.2214	4.2809	5.8868	5.2844	5.0238	3.6268	3.2802

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.495	C1	C2	H10	110.233
C1	C2	H11	110.161	C1	N5	C4	105.568
C1	N5	H16	111.896	C1	C6	O7	125.471
C1	C6	O8	111.221	C2	C1	N5	103.891
C2	C1	C6	111.140	C2	C1	H9	111.574
C2	C3	C4	104.217	C2	C3	H12	110.399
C2	C3	H13	112.411	C3	C2	H10	111.150
C3	C2	H11	113.025	C3	C4	N5	102.202
C3	C4	H14	112.988	C3	C4	H15	110.138
C4	C3	H12	109.874	C4	C3	H13	111.998
C4	N5	H16	112.809	N5	C1	C6	115.414
N5	C1	H9	110.118	N5	C4	H14	110.605
N5	C4	H15	113.212	C6	C1	H9	104.875
C6	O8	H17	106.019	O7	C6	O8	123.303
H10	C2	H11	107.775	H12	C3	H13	107.930
H14	C4	H15	107.746

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)