CCCBDB calculation results Page

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

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-399.849660
Energy at 298.15K	-399.862400
HF Energy	-398.850886
Nuclear repulsion energy	401.438788

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 CISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4009	3709	78.95
2	A	3752	3472	6.69
3	A	3273	3028	21.02
4	A	3239	2997	30.80
5	A	3220	2979	28.66
6	A	3215	2975	45.71
7	A	3192	2954	28.04
8	A	3177	2940	20.94
9	A	3094	2863	74.52
10	A	1964	1817	308.17
11	A	1630	1509	0.50
12	A	1609	1489	6.41
13	A	1586	1468	0.36
14	A	1562	1445	30.98
15	A	1478	1368	30.33
16	A	1468	1359	7.27
17	A	1421	1315	4.43
18	A	1416	1310	13.84
19	A	1410	1305	3.35
20	A	1356	1254	15.61
21	A	1341	1241	2.08
22	A	1311	1213	15.09
23	A	1292	1195	75.17
24	A	1274	1179	217.56
25	A	1227	1135	12.73
26	A	1181	1092	1.20
27	A	1146	1061	5.97
28	A	1058	979	4.94
29	A	1031	954	12.88
30	A	994	920	11.11
31	A	970	897	15.15
32	A	953	882	64.49
33	A	905	837	17.43
34	A	824	763	10.27
35	A	808	747	38.17
36	A	727	673	115.47
37	A	667	617	65.67
38	A	630	583	23.36
39	A	544	503	19.44
40	A	529	489	30.85
41	A	376	348	2.48
42	A	277	256	2.83
43	A	178	165	0.64
44	A	45	42	0.93
45	A	27	25	0.98

Unscaled Zero Point Vibrational Energy (zpe) 33691.5 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 31174.7 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 CISD/6-311G*

A	B	C
0.11927	0.05895	0.04779

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

Geometric Data calculated at CISD/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	0.156	0.798
C2	0.920	1.248	0.322
C3	1.993	0.487	-0.481
C4	1.458	-0.940	-0.561
N5	0.717	-1.064	0.683
C6	-1.344	0.175	-0.002
O7	-1.889	1.151	-0.412
O8	-1.851	-1.050	-0.162
H9	-0.352	0.313	1.832
H10	1.356	1.755	1.174
H11	0.399	1.989	-0.270
H12	2.939	0.496	0.050
H13	2.158	0.918	-1.463
H14	2.246	-1.685	-0.611
H15	0.824	-1.061	-1.445
H16	0.138	-1.881	0.712
H17	-2.677	-0.963	-0.628

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5349	2.4319	2.3063	1.4453	1.5223	2.4172	2.3719	1.0892	2.1616	2.1683	3.0984	3.2499	3.2622	2.6970	2.0471	3.1931
C2	1.5349		1.5415	2.4201	2.3488	2.5254	2.9052	3.6320	2.1846	1.0839	1.0824	2.1719	2.1972	3.3513	2.9089	3.2482	4.3275
C3	2.4319	1.5415		1.5261	2.3213	3.3854	3.9395	4.1526	3.2990	2.1807	2.2009	1.0849	1.0851	2.1902	2.1663	3.2359	4.8924
C4	2.3063	2.4201	1.5261		1.4528	3.0672	3.9498	3.3356	3.2522	3.2074	3.1289	2.1512	2.1812	1.0853	1.0954	2.0612	4.1361
N5	1.4453	2.3488	2.3213	1.4528		2.5003	3.5914	2.7039	2.0889	2.9326	3.2145	2.7874	3.2573	2.0972	2.1305	1.0014	3.6399
C6	1.5223	2.5254	3.3854	3.0672	2.5003		1.1905	1.3357	2.0891	3.3419	2.5295	4.2949	3.8663	4.0889	2.8823	2.6329	1.8618
O7	2.4172	2.9052	3.9395	3.9498	3.5914	1.1905		2.2146	2.8461	3.6630	2.4412	4.8945	4.1879	5.0182	3.6492	3.8162	2.2658
O8	2.3719	3.6320	4.1526	3.3356	2.7039	1.3357	2.2146		2.8426	4.4657	3.7829	5.0380	4.6521	4.1711	2.9670	2.3266	0.9521
H9	1.0892	2.1846	3.2990	3.2522	2.0889	2.0891	2.8461	2.8426		2.3305	2.7914	3.7473	4.1864	4.0887	3.7433	2.5116	3.6173
H10	2.1616	1.0839	2.1807	3.2074	2.9326	3.3419	3.6630	4.4657	2.3305		1.7486	2.3143	2.8808	3.9770	3.8829	3.8624	5.1871
H11	2.1683	1.0824	2.2009	3.1289	3.2145	2.5295	2.4412	3.7829	2.7914	1.7486		2.9642	2.3801	4.1267	3.2962	4.0012	4.2785
H12	3.0984	2.1719	1.0849	2.1512	2.7874	4.2949	4.8945	5.0380	3.7473	2.3143	2.9642		1.7546	2.3816	3.0223	3.7324	5.8420
H13	3.2499	2.1972	1.0851	2.1812	3.2573	3.8663	4.1879	4.6521	4.1864	2.8808	2.3801	1.7546		2.7403	2.3871	4.0800	5.2550
H14	3.2622	3.3513	2.1902	1.0853	2.0972	4.0889	5.0182	4.1711	4.0887	3.9770	4.1267	2.3816	2.7403		1.7632	2.4971	4.9761
H15	2.6970	2.9089	2.1663	1.0954	2.1305	2.8823	3.6492	2.9670	3.7433	3.8829	3.2962	3.0223	2.3871	1.7632		2.4077	3.5961
H16	2.0471	3.2482	3.2359	2.0612	1.0014	2.6329	3.8162	2.3266	2.5116	3.8624	4.0012	3.7324	4.0800	2.4971	2.4077		3.2502
H17	3.1931	4.3275	4.8924	4.1361	3.6399	1.8618	2.2658	0.9521	3.6173	5.1871	4.2785	5.8420	5.2550	4.9761	3.5961	3.2502

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.465	C1	C2	H10	110.064
C1	C2	H11	110.686	C1	N5	C4	105.462
C1	N5	H16	112.313	C1	C6	O7	125.562
C1	C6	O8	112.015	C2	C1	N5	103.979
C2	C1	C6	111.389	C2	C1	H9	111.583
C2	C3	C4	104.169	C2	C3	H12	110.360
C2	C3	H13	112.386	C3	C2	H10	111.130
C3	C2	H11	112.859	C3	C4	N5	102.352
C3	C4	H14	112.925	C3	C4	H15	110.375
C4	C3	H12	109.797	C4	C3	H13	112.201
C4	N5	H16	112.958	N5	C1	C6	114.795
N5	C1	H9	110.221	N5	C4	H14	110.601
N5	C4	H15	112.704	C6	C1	H9	105.044
C6	O8	H17	107.761	O7	C6	O8	122.379
H10	C2	H11	107.644	H12	C3	H13	107.912
H14	C4	H15	107.914

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

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

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)