CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-399.978529
Energy at 298.15K	-399.991058
HF Energy	-398.758349
Nuclear repulsion energy	397.983826

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3707	3530	64.23
2	A	3545	3376	3.51
3	A	3167	3016	16.20
4	A	3139	2989	19.73
5	A	3119	2971	29.71
6	A	3113	2964	32.12
7	A	3093	2946	20.71
8	A	3072	2925	16.71
9	A	2989	2846	60.84
10	A	1858	1769	211.28
11	A	1580	1505	0.83
12	A	1563	1489	5.48
13	A	1542	1468	0.51
14	A	1490	1419	23.06
15	A	1420	1352	20.83
16	A	1408	1341	6.05
17	A	1368	1303	4.59
18	A	1364	1299	14.81
19	A	1357	1293	2.86
20	A	1299	1237	8.64
21	A	1288	1227	1.06
22	A	1257	1197	13.19
23	A	1237	1178	10.37
24	A	1203	1146	239.21
25	A	1179	1123	15.99
26	A	1138	1084	3.14
27	A	1112	1059	7.47
28	A	1025	976	9.33
29	A	993	945	9.86
30	A	959	914	4.71
31	A	942	897	23.63
32	A	930	886	55.86
33	A	870	829	13.39
34	A	801	763	6.83
35	A	770	733	32.08
36	A	691	658	106.04
37	A	638	607	51.45
38	A	603	575	24.44
39	A	517	493	14.91
40	A	506	482	30.60
41	A	367	350	2.15
42	A	272	259	2.72
43	A	182	173	0.64
44	A	52	50	0.16
45	A	38	36	1.44

Unscaled Zero Point Vibrational Energy (zpe) 32380.8 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 30836.2 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 QCISD/6-31G*

A	B	C
0.11660	0.05837	0.04726

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.149	0.807
C2	0.918	1.254	0.333
C3	2.004	0.500	-0.479
C4	1.475	-0.939	-0.574
N5	0.731	-1.076	0.681
C6	-1.353	0.174	-0.003
O7	-1.904	1.173	-0.418
O8	-1.864	-1.072	-0.158
H9	-0.355	0.297	1.855
H10	1.353	1.767	1.197
H11	0.384	2.001	-0.262
H12	2.960	0.511	0.057
H13	2.168	0.944	-1.468
H14	2.276	-1.687	-0.628
H15	0.840	-1.057	-1.473
H16	0.146	-1.908	0.704
H17	-2.707	-0.970	-0.639

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5439	2.4491	2.3272	1.4580	1.5344	2.4470	2.3903	1.1011	2.1775	2.1821	3.1233	3.2754	3.2922	2.7281	2.0685	3.2246
C2	1.5439		1.5516	2.4373	2.3631	2.5369	2.9217	3.6596	2.2028	1.0951	1.0942	2.1901	2.2140	3.3784	2.9335	3.2760	4.3620
C3	2.4491	1.5516		1.5359	2.3347	3.4062	3.9662	4.1877	3.3248	2.2000	2.2190	1.0959	1.0961	2.2084	2.1829	3.2640	4.9372
C4	2.3272	2.4373	1.5359		1.4651	3.0926	3.9881	3.3677	3.2824	3.2364	3.1511	2.1689	2.1966	1.0967	1.1073	2.0833	4.1826
N5	1.4580	2.3631	2.3347	1.4651		2.5246	3.6344	2.7274	2.1076	2.9561	3.2366	2.8067	3.2807	2.1151	2.1564	1.0176	3.6836
C6	1.5344	2.5369	3.4062	3.0926	2.5246		1.2137	1.3563	2.1124	3.3616	2.5335	4.3264	3.8903	4.1258	2.9128	2.6613	1.8829
O7	2.4470	2.9217	3.9662	3.9881	3.6344	1.2137		2.2604	2.8866	3.6840	2.4383	4.9318	4.2115	5.0688	3.6897	3.8670	2.2985
O8	2.3903	3.6596	4.1877	3.3677	2.7274	1.3563	2.2604		2.8643	4.5001	3.8088	5.0818	4.6943	4.2115	3.0066	2.3413	0.9751
H9	1.1011	2.2028	3.3248	3.2824	2.1076	2.1124	2.8866	2.8643		2.3480	2.8160	3.7774	4.2219	4.1258	3.7858	2.5370	3.6538
H10	2.1775	1.0951	2.2000	3.2364	2.9561	3.3616	3.6840	4.5001	2.3480		1.7670	2.3367	2.9059	4.0142	3.9200	3.9000	5.2290
H11	2.1821	1.0942	2.2190	3.1511	3.2366	2.5335	2.4383	3.8088	2.8160	1.7670		2.9925	2.3986	4.1604	3.3198	4.0334	4.3031
H12	3.1233	2.1901	1.0959	2.1689	2.8067	4.3264	4.9318	5.0818	3.7774	2.3367	2.9925		1.7717	2.4016	3.0482	3.7673	5.8980
H13	3.2754	2.2140	1.0961	2.1966	3.2807	3.8903	4.2115	4.6943	4.2219	2.9059	2.3986	1.7717		2.7634	2.4013	4.1161	5.3020
H14	3.2922	3.3784	2.2084	1.0967	2.1151	4.1258	5.0688	4.2115	4.1258	4.0142	4.1604	2.4016	2.7634		1.7807	2.5224	5.0337
H15	2.7281	2.9335	2.1829	1.1073	2.1564	2.9128	3.6897	3.0066	3.7858	3.9200	3.3198	3.0482	2.4013	1.7807		2.4384	3.6444
H16	2.0685	3.2760	3.2640	2.0833	1.0176	2.6613	3.8670	2.3413	2.5370	3.9000	4.0334	3.7673	4.1161	2.5224	2.4384		3.2892
H17	3.2246	4.3620	4.9372	4.1826	3.6836	1.8829	2.2985	0.9751	3.6538	5.2290	4.3031	5.8980	5.3020	5.0337	3.6444	3.2892

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.588	C1	C2	H10	110.037
C1	C2	H11	110.451	C1	N5	C4	105.528
C1	N5	H16	112.129	C1	C6	O7	125.453
C1	C6	O8	111.408	C2	C1	N5	103.814
C2	C1	C6	110.995	C2	C1	H9	111.681
C2	C3	C4	104.263	C2	C3	H12	110.448
C2	C3	H13	112.342	C3	C2	H10	111.281
C3	C2	H11	112.859	C3	C4	N5	102.126
C3	C4	H14	112.987	C3	C4	H15	110.303
C4	C3	H12	109.869	C4	C3	H13	112.063
C4	N5	H16	112.854	N5	C1	C6	115.040
N5	C1	H9	110.113	N5	C4	H14	110.484
N5	C4	H15	113.192	C6	C1	H9	105.361
C6	O8	H17	106.584	O7	C6	O8	123.080
H10	C2	H11	107.630	H12	C3	H13	107.852
H14	C4	H15	107.794

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)