CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-397.217716
Energy at 298.15K	-397.230358
HF Energy	-396.541129
Nuclear repulsion energy	397.452298

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3717	3463	42.26
2	A	3619	3371	7.14
3	A	3261	3038	13.02
4	A	3234	3013	14.89
5	A	3214	2994	20.18
6	A	3206	2987	28.58
7	A	3187	2969	17.02
8	A	3176	2959	10.06
9	A	3085	2874	55.92
10	A	1878	1749	176.04
11	A	1648	1535	2.06
12	A	1631	1519	9.56
13	A	1609	1499	1.62
14	A	1545	1439	16.35
15	A	1452	1353	13.92
16	A	1446	1347	14.33
17	A	1433	1335	1.54
18	A	1418	1321	5.37
19	A	1412	1315	17.15
20	A	1349	1257	1.00
21	A	1318	1228	3.76
22	A	1292	1204	14.25
23	A	1275	1188	0.55
24	A	1195	1113	22.26
25	A	1176	1096	219.43
26	A	1160	1080	44.22
27	A	1116	1040	22.12
28	A	1042	971	20.42
29	A	990	923	4.27
30	A	954	889	0.85
31	A	921	858	2.63
32	A	911	849	46.31
33	A	885	825	29.78
34	A	811	755	12.76
35	A	764	712	46.62
36	A	691	644	85.22
37	A	643	599	122.19
38	A	606	565	37.44
39	A	542	505	22.82
40	A	510	475	41.03
41	A	373	348	3.90
42	A	286	266	2.96
43	A	177	165	0.93
44	A	64	60	0.87
45	A	24	22	0.47

Unscaled Zero Point Vibrational Energy (zpe) 33121.3 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 30855.8 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 CID/3-21G

A	B	C
0.11464	0.05896	0.04763

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

Geometric Data calculated at CID/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.062	0.158	0.833
C2	0.908	1.263	0.339
C3	2.000	0.499	-0.481
C4	1.474	-0.955	-0.575
N5	0.695	-1.093	0.679
C6	-1.341	0.190	0.005
O7	-1.874	1.187	-0.441
O8	-1.846	-1.072	-0.162
H9	-0.354	0.314	1.874
H10	1.350	1.777	1.189
H11	0.369	1.994	-0.259
H12	2.946	0.513	0.055
H13	2.155	0.938	-1.465
H14	2.275	-1.690	-0.623
H15	0.851	-1.065	-1.474
H16	0.114	-1.922	0.724
H17	-2.686	-1.067	-0.667

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5507	2.4681	2.3619	1.4698	1.5243	2.4429	2.3845	1.0933	2.1772	2.1788	3.1267	3.2862	3.3159	2.7654	2.0899	3.2616
C2	1.5507		1.5648	2.4647	2.3897	2.5140	2.8903	3.6450	2.2025	1.0875	1.0871	2.1904	2.2169	3.3936	2.9508	3.3049	4.3999
C3	2.4681	1.5648		1.5486	2.3626	3.3900	3.9350	4.1666	3.3352	2.2011	2.2234	1.0881	1.0882	2.2108	2.1795	3.2970	4.9444
C4	2.3619	2.4647	1.5486		1.4830	3.0938	3.9772	3.3481	3.3095	3.2541	3.1647	2.1723	2.1990	1.0885	1.0990	2.1154	4.1631
N5	1.4698	2.3897	2.3626	1.4830		2.4992	3.6132	2.6770	2.1234	2.9871	3.2424	2.8345	3.2940	2.1330	2.1587	1.0135	3.6396
C6	1.5243	2.5140	3.3900	3.0938	2.4992		1.2156	1.3691	2.1180	3.3410	2.4994	4.2996	3.8652	4.1238	2.9266	2.6634	1.9598
O7	2.4429	2.8903	3.9350	3.9772	3.6132	1.2156		2.2761	2.9044	3.6608	2.3908	4.8927	4.1648	5.0528	3.6831	3.8700	2.4067
O8	2.3845	3.6450	4.1666	3.3481	2.6770	1.3691	2.2761		2.8798	4.4893	3.7832	5.0523	4.6631	4.1932	2.9995	2.3130	0.9802
H9	1.0933	2.2025	3.3352	3.3095	2.1234	2.1180	2.9044	2.8798		2.3479	2.8099	3.7735	4.2232	4.1434	3.8163	2.5574	3.7155
H10	2.1772	1.0875	2.2011	3.2541	2.9871	3.3410	3.6608	4.4893	2.3479		1.7626	2.3302	2.8976	4.0198	3.9261	3.9272	5.2749
H11	2.1788	1.0871	2.2234	3.1647	3.2424	2.4994	2.3908	3.7832	2.8099	1.7626		2.9890	2.4000	4.1638	3.3261	4.0452	4.3440
H12	3.1267	2.1904	1.0881	2.1723	2.8345	4.2996	4.8927	5.0523	3.7735	2.3302	2.9890		1.7658	2.4008	3.0360	3.7944	5.8944
H13	3.2862	2.2169	1.0882	2.1990	3.2940	3.8652	4.1648	4.6631	4.2232	2.8976	2.4000	1.7658		2.7617	2.3895	4.1395	5.3005
H14	3.3159	3.3936	2.2108	1.0885	2.1330	4.1238	5.0528	4.1932	4.1434	4.0198	4.1638	2.4008	2.7617		1.7729	2.5577	5.0009
H15	2.7654	2.9508	2.1795	1.0990	2.1587	2.9266	3.6831	2.9995	3.8163	3.9261	3.3261	3.0360	2.3895	1.7729		2.4719	3.6284
H16	2.0899	3.3049	3.2970	2.1154	1.0135	2.6634	3.8700	2.3130	2.5574	3.9272	4.0452	3.7944	4.1395	2.5577	2.4719		3.2414
H17	3.2616	4.3999	4.9444	4.1631	3.6396	1.9598	2.4067	0.9802	3.7155	5.2749	4.3440	5.8944	5.3005	5.0009	3.6284	3.2414

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.779	C1	C2	H10	109.988
C1	C2	H11	110.137	C1	N5	C4	106.233
C1	N5	H16	113.334	C1	C6	O7	125.777
C1	C6	O8	110.883	C2	C1	N5	104.557
C2	C1	C6	109.680	C2	C1	H9	111.648
C2	C3	C4	104.674	C2	C3	H12	110.014
C2	C3	H13	112.111	C3	C2	H10	110.893
C3	C2	H11	112.707	C3	C4	N5	102.375
C3	C4	H14	112.765	C3	C4	H15	109.638
C4	C3	H12	109.710	C4	C3	H13	111.829
C4	N5	H16	114.534	N5	C1	C6	113.156
N5	C1	H9	111.020	N5	C4	H14	111.164
N5	C4	H15	112.607	C6	C1	H9	106.865
C6	O8	H17	112.009	O7	C6	O8	123.330
H10	C2	H11	108.307	H12	C3	H13	108.461
H14	C4	H15	108.278

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CID/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: CID/3-21G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)