CCCBDB calculation results Page

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

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-397.221695
Energy at 298.15K	-397.234312
HF Energy	-396.540987
Nuclear repulsion energy	397.343787

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3708	3465	41.87
2	A	3614	3377	7.03
3	A	3258	3045	13.21
4	A	3231	3019	15.08
5	A	3211	3001	20.16
6	A	3203	2993	28.95
7	A	3184	2975	17.39
8	A	3174	2966	9.93
9	A	3082	2880	56.43
10	A	1870	1747	175.31
11	A	1646	1538	2.07
12	A	1630	1523	9.54
13	A	1608	1502	1.59
14	A	1543	1442	16.07
15	A	1450	1355	13.35
16	A	1443	1349	13.23
17	A	1431	1338	1.75
18	A	1417	1324	5.51
19	A	1410	1317	17.61
20	A	1348	1259	1.02
21	A	1317	1230	3.78
22	A	1291	1206	14.07
23	A	1274	1190	0.52
24	A	1193	1115	18.71
25	A	1173	1096	211.55
26	A	1157	1082	53.84
27	A	1114	1041	22.74
28	A	1042	973	20.86
29	A	988	924	4.31
30	A	952	890	0.81
31	A	919	859	2.59
32	A	910	850	46.38
33	A	884	826	29.61
34	A	809	756	13.31
35	A	763	713	45.87
36	A	690	645	88.26
37	A	643	601	119.21
38	A	606	566	37.17
39	A	540	505	22.20
40	A	509	476	41.17
41	A	373	348	3.90
42	A	285	267	2.99
43	A	178	166	0.93
44	A	64	60	0.87
45	A	25	23	0.47

Unscaled Zero Point Vibrational Energy (zpe) 33080.1 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 30910.0 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/3-21G*

A	B	C
0.11449	0.05897	0.04763

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

Geometric Data calculated at CISD/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.061	0.158	0.833
C2	0.908	1.264	0.339
C3	2.000	0.500	-0.481
C4	1.475	-0.954	-0.576
N5	0.696	-1.093	0.679
C6	-1.341	0.190	0.004
O7	-1.876	1.188	-0.441
O8	-1.846	-1.073	-0.162
H9	-0.354	0.314	1.875
H10	1.350	1.777	1.190
H11	0.368	1.994	-0.259
H12	2.947	0.514	0.055
H13	2.155	0.938	-1.465
H14	2.276	-1.690	-0.624
H15	0.852	-1.064	-1.474
H16	0.115	-1.922	0.724
H17	-2.687	-1.068	-0.667

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5510	2.4686	2.3624	1.4702	1.5249	2.4443	2.3849	1.0934	2.1775	2.1791	3.1274	3.2868	3.3166	2.7659	2.0904	3.2622
C2	1.5510		1.5652	2.4653	2.3903	2.5147	2.8916	3.6458	2.2029	1.0876	1.0872	2.1909	2.2174	3.3944	2.9514	3.3056	4.4008
C3	2.4686	1.5652		1.5490	2.3631	3.3910	3.9367	4.1676	3.3359	2.2016	2.2240	1.0882	1.0883	2.2113	2.1798	3.2977	4.9457
C4	2.3624	2.4653	1.5490		1.4834	3.0948	3.9791	3.3488	3.3102	3.2548	3.1654	2.1727	2.1994	1.0886	1.0992	2.1158	4.1642
N5	1.4702	2.3903	2.3631	1.4834		2.5003	3.6152	2.6775	2.1237	2.9877	3.2431	2.8351	3.2946	2.1335	2.1593	1.0138	3.6405
C6	1.5249	2.5147	3.3910	3.0948	2.5003		1.2165	1.3697	2.1184	3.3417	2.4999	4.3008	3.8662	4.1250	2.9275	2.6644	1.9601
O7	2.4443	2.8916	3.9367	3.9791	3.6152	1.2165		2.2779	2.9054	3.6619	2.3916	4.8946	4.1665	5.0549	3.6849	3.8719	2.4077
O8	2.3849	3.6458	4.1676	3.3488	2.6775	1.3697	2.2779		2.8800	4.4902	3.7842	5.0534	4.6642	4.1938	3.0003	2.3133	0.9806
H9	1.0934	2.2029	3.3359	3.3102	2.1237	2.1184	2.9054	2.8800		2.3484	2.8103	3.7744	4.2239	4.1443	3.8169	2.5578	3.7158
H10	2.1775	1.0876	2.2016	3.2548	2.9877	3.3417	3.6619	4.4902	2.3484		1.7628	2.3309	2.8982	4.0208	3.9268	3.9279	5.2758
H11	2.1791	1.0872	2.2240	3.1654	3.2431	2.4999	2.3916	3.7842	2.8103	1.7628		2.9896	2.4006	4.1647	3.3267	4.0460	4.3449
H12	3.1274	2.1909	1.0882	2.1727	2.8351	4.3008	4.8946	5.0534	3.7744	2.3309	2.9896		1.7659	2.4015	3.0365	3.7952	5.8958
H13	3.2868	2.2174	1.0883	2.1994	3.2946	3.8662	4.1665	4.6642	4.2239	2.8982	2.4006	1.7659		2.7622	2.3897	4.1402	5.3018
H14	3.3166	3.3944	2.2113	1.0886	2.1335	4.1250	5.0549	4.1938	4.1443	4.0208	4.1647	2.4015	2.7622		1.7730	2.5582	5.0020
H15	2.7659	2.9514	2.1798	1.0992	2.1593	2.9275	3.6849	3.0003	3.8169	3.9268	3.3267	3.0365	2.3897	1.7730		2.4725	3.6295
H16	2.0904	3.3056	3.2977	2.1158	1.0138	2.6644	3.8719	2.3133	2.5578	3.9279	4.0460	3.7952	4.1402	2.5582	2.4725		3.2422
H17	3.2622	4.4008	4.9457	4.1642	3.6405	1.9601	2.4077	0.9806	3.7158	5.2758	4.3449	5.8958	5.3018	5.0020	3.6295	3.2422

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.778	C1	C2	H10	109.987
C1	C2	H11	110.134	C1	N5	C4	106.227
C1	N5	H16	113.326	C1	C6	O7	125.783
C1	C6	O8	110.842	C2	C1	N5	104.557
C2	C1	C6	109.675	C2	C1	H9	111.653
C2	C3	C4	104.673	C2	C3	H12	110.021
C2	C3	H13	112.112	C3	C2	H10	110.894
C3	C2	H11	112.714	C3	C4	N5	102.371
C3	C4	H14	112.774	C3	C4	H15	109.631
C4	C3	H12	109.715	C4	C3	H13	111.821
C4	N5	H16	114.527	N5	C1	C6	113.175
N5	C1	H9	111.017	N5	C4	H14	111.164
N5	C4	H15	112.617	C6	C1	H9	106.849
C6	O8	H17	111.953	O7	C6	O8	123.364
H10	C2	H11	108.304	H12	C3	H13	108.457
H14	C4	H15	108.270

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CISD/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: CISD/3-21G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)