CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-400.079256
Energy at 298.15K	-400.091810
HF Energy	-398.795523
Nuclear repulsion energy	397.188446

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3789	3635	68.62
2	A	3564	3419	4.75
3	A	3167	3038	18.81
4	A	3140	3013	16.10
5	A	3120	2993	33.66
6	A	3110	2984	36.55
7	A	3088	2963	22.52
8	A	3074	2949	18.76
9	A	2980	2859	68.51
10	A	1856	1781	221.61
11	A	1527	1465	0.86
12	A	1508	1447	4.17
13	A	1484	1424	0.74
14	A	1467	1407	21.29
15	A	1403	1346	25.94
16	A	1386	1329	5.72
17	A	1344	1290	10.99
18	A	1337	1283	5.64
19	A	1324	1270	1.94
20	A	1276	1224	12.64
21	A	1258	1207	0.67
22	A	1233	1183	12.42
23	A	1215	1166	45.13
24	A	1195	1146	195.72
25	A	1164	1117	10.60
26	A	1115	1070	2.56
27	A	1092	1048	4.25
28	A	1015	974	4.16
29	A	982	942	11.21
30	A	946	908	7.51
31	A	935	897	30.96
32	A	921	884	35.69
33	A	858	823	14.09
34	A	790	758	1.91
35	A	764	733	34.24
36	A	681	653	88.61
37	A	626	600	49.18
38	A	597	572	13.82
39	A	512	491	20.75
40	A	509	488	22.28
41	A	367	352	1.72
42	A	270	259	2.70
43	A	189	181	0.36
44	A	57	55	0.09
45	A	41	39	1.40

Unscaled Zero Point Vibrational Energy (zpe) 32136.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 30831.3 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/cc-pVDZ

A	B	C
0.11697	0.05795	0.04682

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.149	0.809
C2	0.921	1.259	0.334
C3	2.008	0.499	-0.483
C4	1.470	-0.943	-0.574
N5	0.732	-1.077	0.686
C6	-1.361	0.175	0.001
O7	-1.903	1.172	-0.421
O8	-1.862	-1.073	-0.160
H9	-0.359	0.301	1.862
H10	1.363	1.776	1.201
H11	0.382	2.009	-0.266
H12	2.971	0.507	0.055
H13	2.171	0.944	-1.480
H14	2.273	-1.699	-0.636
H15	0.824	-1.057	-1.476
H16	0.140	-1.907	0.706
H17	-2.695	-0.959	-0.643

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5496	2.4554	2.3280	1.4602	1.5398	2.4477	2.3902	1.1075	2.1905	2.1913	3.1352	3.2872	3.3020	2.7280	2.0671	3.2141
C2	1.5496		1.5572	2.4442	2.3699	2.5480	2.9247	3.6638	2.2117	1.1026	1.1017	2.2014	2.2248	3.3931	2.9405	3.2814	4.3531
C3	2.4554	1.5572		1.5419	2.3407	3.4184	3.9690	4.1890	3.3377	2.2098	2.2298	1.1038	1.1036	2.2187	2.1927	3.2695	4.9263
C4	2.3280	2.4442	1.5419		1.4666	3.0976	3.9848	3.3602	3.2907	3.2492	3.1617	2.1801	2.2074	1.1040	1.1153	2.0824	4.1659
N5	1.4602	2.3699	2.3407	1.4666		2.5336	3.6374	2.7287	2.1149	2.9670	3.2489	2.8147	3.2934	2.1236	2.1643	1.0193	3.6781
C6	1.5398	2.5480	3.4184	3.0976	2.5336		1.2107	1.3541	2.1174	3.3798	2.5437	4.3452	3.9057	4.1378	2.9108	2.6615	1.8657
O7	2.4477	2.9247	3.9690	3.9848	3.6374	1.2107		2.2601	2.8903	3.6966	2.4382	4.9428	4.2157	5.0723	3.6771	3.8630	2.2842
O8	2.3902	3.6638	4.1890	3.3602	2.7287	1.3541	2.2601		2.8694	4.5130	3.8133	5.0895	4.6979	4.2092	2.9911	2.3353	0.9698
H9	1.1075	2.2117	3.3377	3.2907	2.1149	2.1174	2.8903	2.8694		2.3617	2.8274	3.7947	4.2404	4.1434	3.7929	2.5412	3.6496
H10	2.1905	1.1026	2.2098	3.2492	2.9670	3.3798	3.6966	4.5130	2.3617		1.7807	2.3475	2.9213	4.0344	3.9350	3.9117	5.2297
H11	2.1913	1.1017	2.2298	3.1617	3.2489	2.5437	2.4382	3.8133	2.8274	1.7807		3.0111	2.4103	4.1787	3.3258	4.0418	4.2915
H12	3.1352	2.2014	1.1038	2.1801	2.8147	4.3452	4.9428	5.0895	3.7947	2.3475	3.0111		1.7854	2.4145	3.0662	3.7772	5.8946
H13	3.2872	2.2248	1.1036	2.2074	3.2934	3.9057	4.2157	4.6979	4.2404	2.9213	2.4103	1.7854		2.7755	2.4118	4.1265	5.2913
H14	3.3020	3.3931	2.2187	1.1040	2.1236	4.1378	5.0723	4.2092	4.1434	4.0344	4.1787	2.4145	2.7755		1.7933	2.5291	5.0230
H15	2.7280	2.9405	2.1927	1.1153	2.1643	2.9108	3.6771	2.9911	3.7929	3.9350	3.3258	3.0662	2.4118	1.7933		2.4397	3.6179
H16	2.0671	3.2814	3.2695	2.0824	1.0193	2.6615	3.8630	2.3353	2.5412	3.9117	4.0418	3.7772	4.1265	2.5291	2.4397		3.2797
H17	3.2141	4.3531	4.9263	4.1659	3.6781	1.8657	2.2842	0.9698	3.6496	5.2297	4.2915	5.8946	5.2913	5.0230	3.6179	3.2797

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.433	C1	C2	H10	110.222
C1	C2	H11	110.338	C1	N5	C4	105.388
C1	N5	H16	111.730	C1	C6	O7	125.303
C1	C6	O8	111.204	C2	C1	N5	103.850
C2	C1	C6	111.124	C2	C1	H9	111.610
C2	C3	C4	104.122	C2	C3	H12	110.483
C2	C3	H13	112.348	C3	C2	H10	111.219
C3	C2	H11	112.864	C3	C4	N5	102.135
C3	C4	H14	112.931	C3	C4	H15	110.182
C4	C3	H12	109.871	C4	C3	H13	112.042
C4	N5	H16	112.554	N5	C1	C6	115.221
N5	C1	H9	110.149	N5	C4	H14	110.613
N5	C4	H15	113.216	C6	C1	H9	105.057
C6	O8	H17	105.608	O7	C6	O8	123.476
H10	C2	H11	107.767	H12	C3	H13	107.963
H14	C4	H15	107.806

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)