CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-400.541179
Energy at 298.15K	-400.553731
HF Energy	-398.910049
Nuclear repulsion energy	402.032916

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 MP2=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3779	3588	84.63
2	A	3582	3400	9.32
3	A	3189	3028	12.09
4	A	3166	3006	9.18
5	A	3150	2990	25.31
6	A	3141	2982	27.17
7	A	3123	2965	16.21
8	A	3097	2940	13.63
9	A	3005	2853	57.33
10	A	1826	1733	202.01
11	A	1545	1467	0.58
12	A	1528	1451	8.41
13	A	1508	1432	1.06
14	A	1452	1378	18.98
15	A	1388	1318	28.60
16	A	1375	1305	5.18
17	A	1340	1273	6.24
18	A	1329	1261	13.80
19	A	1325	1258	2.61
20	A	1272	1208	0.91
21	A	1259	1195	2.69
22	A	1228	1165	15.28
23	A	1218	1157	2.18
24	A	1165	1106	162.81
25	A	1159	1101	88.91
26	A	1116	1059	2.29
27	A	1095	1040	7.86
28	A	1016	964	3.43
29	A	987	937	10.97
30	A	952	904	3.12
31	A	932	885	2.75
32	A	908	862	62.42
33	A	860	817	15.99
34	A	790	750	3.51
35	A	762	724	38.89
36	A	677	643	81.69
37	A	624	593	51.49
38	A	593	563	18.94
39	A	521	495	16.25
40	A	504	478	27.12
41	A	370	351	2.00
42	A	271	258	2.45
43	A	189	179	0.33
44	A	63	60	0.15
45	A	28	27	1.48

Unscaled Zero Point Vibrational Energy (zpe) 32202.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 30572.9 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 MP2=FULL/cc-pVTZ

A	B	C
0.11856	0.05977	0.04845

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.152	0.811
C2	0.910	1.243	0.331
C3	1.970	0.488	-0.490
C4	1.428	-0.931	-0.576
N5	0.728	-1.062	0.690
C6	-1.332	0.175	0.005
O7	-1.872	1.166	-0.415
O8	-1.823	-1.068	-0.162
H9	-0.350	0.309	1.844
H10	1.356	1.748	1.178
H11	0.371	1.977	-0.254
H12	2.920	0.487	0.029
H13	2.118	0.926	-1.470
H14	2.211	-1.677	-0.658
H15	0.768	-1.031	-1.445
H16	0.144	-1.884	0.726
H17	-2.652	-0.960	-0.646

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5281	2.4226	2.2956	1.4452	1.5176	2.4217	2.3650	1.0886	2.1563	2.1544	3.0860	3.2382	3.2551	2.6737	2.0460	3.1857
C2	1.5281		1.5382	2.4119	2.3403	2.5045	2.8812	3.6130	2.1795	1.0826	1.0826	2.1690	2.1915	3.3457	2.8883	3.2431	4.3004
C3	2.4226	1.5382		1.5217	2.3108	3.3532	3.9015	4.1127	3.2960	2.1782	2.1971	1.0835	1.0834	2.1848	2.1593	3.2307	4.8455
C4	2.2956	2.4119	1.5217		1.4529	3.0298	3.9133	3.2804	3.2496	3.2029	3.1113	2.1456	2.1736	1.0841	1.0955	2.0618	4.0806
N5	1.4452	2.3403	2.3108	1.4529		2.4991	3.5983	2.6902	2.0921	2.9207	3.2032	2.7645	3.2486	2.0963	2.1356	1.0085	3.6360
C6	1.5176	2.5045	3.3532	3.0298	2.4991		1.2040	1.3470	2.0889	3.3282	2.4933	4.2638	3.8267	4.0524	2.8225	2.6335	1.8587
O7	2.4217	2.8812	3.9015	3.9133	3.5983	1.2040		2.2485	2.8552	3.6468	2.3909	4.8605	4.1342	4.9808	3.5853	3.8292	2.2763
O8	2.3650	3.6130	4.1127	3.2804	2.6902	1.3470	2.2485		2.8449	4.4538	3.7547	4.9955	4.6065	4.1099	2.8914	2.3072	0.9653
H9	1.0886	2.1795	3.2960	3.2496	2.0921	2.0889	2.8552	2.8449		2.3295	2.7761	3.7447	4.1782	4.0948	3.7234	2.5110	3.6207
H10	2.1563	1.0826	2.1782	3.2029	2.9207	3.3282	3.6468	4.4538	2.3295		1.7535	2.3141	2.8751	3.9784	3.8659	3.8552	5.1698
H11	2.1544	1.0826	2.1971	3.1113	3.2032	2.4933	2.3909	3.7547	2.7761	1.7535		2.9666	2.3737	4.1108	3.2593	3.9899	4.2333
H12	3.0860	2.1690	1.0835	2.1456	2.7645	4.2638	4.8605	4.9955	3.7447	2.3141	2.9666		1.7563	2.3781	3.0179	3.7165	5.7964
H13	3.2382	2.1915	1.0834	2.1736	3.2486	3.8267	4.1342	4.6065	4.1782	2.8751	2.3737	1.7563		2.7279	2.3776	4.0759	5.1951
H14	3.2551	3.3457	2.1848	1.0841	2.0963	4.0524	4.9808	4.1099	4.0948	3.9784	4.1108	2.3781	2.7279		1.7657	2.4962	4.9152
H15	2.6737	2.8883	2.1593	1.0955	2.1356	2.8225	3.5853	2.8914	3.7234	3.8659	3.2593	3.0179	2.3776	1.7657		2.4139	3.5125
H16	2.0460	3.2431	3.2307	2.0618	1.0085	2.6335	3.8292	2.3072	2.5110	3.8552	3.9899	3.7165	4.0759	2.4962	2.4139		3.2479
H17	3.1857	4.3004	4.8455	4.0806	3.6360	1.8587	2.2763	0.9653	3.6207	5.1698	4.2333	5.7964	5.1951	4.9152	3.5125	3.2479

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.384	C1	C2	H10	110.198
C1	C2	H11	110.052	C1	N5	C4	104.766
C1	N5	H16	111.762	C1	C6	O7	125.302
C1	C6	O8	111.158	C2	C1	N5	103.798
C2	C1	C6	110.634	C2	C1	H9	111.696
C2	C3	C4	104.042	C2	C3	H12	110.447
C2	C3	H13	112.269	C3	C2	H10	111.238
C3	C2	H11	112.775	C3	C4	N5	101.918
C3	C4	H14	112.876	C3	C4	H15	110.120
C4	C3	H12	109.749	C4	C3	H13	112.007
C4	N5	H16	112.529	N5	C1	C6	114.999
N5	C1	H9	110.523	N5	C4	H14	110.598
N5	C4	H15	113.117	C6	C1	H9	105.359
C6	O8	H17	105.808	O7	C6	O8	123.525
H10	C2	H11	108.167	H12	C3	H13	108.291
H14	C4	H15	108.210

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)