CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-400.598300
Energy at 298.15K	-400.610861
HF Energy	-398.914550
Nuclear repulsion energy	402.453026

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 MP2=FULL/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3762	3579	85.26
2	A	3563	3390	10.26
3	A	3188	3033	10.66
4	A	3164	3010	9.37
5	A	3142	2989	22.21
6	A	3128	2976	22.93
7	A	3113	2961	18.73
8	A	3094	2944	12.63
9	A	3006	2860	55.37
10	A	1809	1721	222.29
11	A	1548	1473	0.57
12	A	1531	1456	9.32
13	A	1512	1438	1.17
14	A	1453	1383	19.35
15	A	1390	1322	19.58
16	A	1374	1307	6.71
17	A	1349	1283	3.58
18	A	1340	1275	2.01
19	A	1324	1260	18.81
20	A	1292	1229	0.49
21	A	1270	1208	1.58
22	A	1237	1177	13.70
23	A	1225	1166	2.59
24	A	1160	1104	118.46
25	A	1153	1097	138.85
26	A	1115	1061	2.28
27	A	1098	1045	12.68
28	A	1011	962	2.56
29	A	987	939	13.17
30	A	953	906	4.95
31	A	935	890	1.15
32	A	911	867	66.87
33	A	861	819	7.33
34	A	786	747	17.59
35	A	766	729	23.97
36	A	678	645	62.35
37	A	629	598	61.56
38	A	594	565	26.12
39	A	522	496	18.23
40	A	498	474	24.14
41	A	370	352	2.42
42	A	270	257	2.10
43	A	177	168	0.41
44	A	68	65	0.16
45	A	35	33	1.69

Unscaled Zero Point Vibrational Energy (zpe) 32193.7 cm^-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 30629.1 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 MP2=FULL/aug-cc-pVTZ

A	B	C
0.11634	0.06067	0.04938

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

Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.155	0.812
C2	0.912	1.245	0.331
C3	1.967	0.488	-0.496
C4	1.429	-0.934	-0.573
N5	0.724	-1.061	0.693
C6	-1.334	0.176	0.008
O7	-1.873	1.166	-0.416
O8	-1.817	-1.070	-0.165
H9	-0.346	0.313	1.849
H10	1.361	1.748	1.181
H11	0.373	1.982	-0.256
H12	2.924	0.489	0.018
H13	2.104	0.924	-1.481
H14	2.214	-1.681	-0.647
H15	0.766	-1.038	-1.442
H16	0.139	-1.883	0.730
H17	-2.645	-0.975	-0.653

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5288	2.4241	2.2982	1.4451	1.5174	2.4214	2.3639	1.0906	2.1573	2.1571	3.0933	3.2368	3.2577	2.6767	2.0483	3.1897
C2	1.5288		1.5391	2.4146	2.3417	2.5074	2.8837	3.6120	2.1802	1.0852	1.0854	2.1721	2.1927	3.3483	2.8937	3.2464	4.3062
C3	2.4241	1.5391		1.5224	2.3145	3.3531	3.8994	4.1050	3.2979	2.1832	2.1976	1.0861	1.0861	2.1881	2.1598	3.2353	4.8407
C4	2.2982	2.4146	1.5224		1.4541	3.0329	3.9154	3.2737	3.2512	3.2053	3.1171	2.1471	2.1754	1.0865	1.0975	2.0647	4.0745
N5	1.4451	2.3417	2.3145	1.4541		2.4966	3.5960	2.6817	2.0908	2.9216	3.2067	2.7748	3.2512	2.0973	2.1350	1.0096	3.6288
C6	1.5174	2.5074	3.3531	3.0329	2.4966		1.2042	1.3472	2.0939	3.3325	2.4983	4.2690	3.8203	4.0575	2.8256	2.6321	1.8658
O7	2.4214	2.8837	3.8994	3.9154	3.5960	1.2042		2.2501	2.8618	3.6529	2.3942	4.8632	4.1238	4.9857	3.5874	3.8280	2.2879
O8	2.3639	3.6120	4.1050	3.2737	2.6817	1.3472	2.2501		2.8520	4.4550	3.7567	4.9938	4.5912	4.1055	2.8815	2.2993	0.9659
H9	1.0906	2.1802	3.2979	3.2512	2.0908	2.0939	2.8618	2.8520		2.3272	2.7804	3.7518	4.1790	4.0939	3.7272	2.5120	3.6342
H10	2.1573	1.0852	2.1832	3.2053	2.9216	3.3325	3.6529	4.4550	2.3272		1.7595	2.3199	2.8842	3.9783	3.8721	3.8575	5.1790
H11	2.1571	1.0854	2.1976	3.1171	3.2067	2.4983	2.3942	3.7567	2.7804	1.7595		2.9683	2.3702	4.1180	3.2678	3.9954	4.2432
H12	3.0933	2.1721	1.0861	2.1471	2.7748	4.2690	4.8632	4.9938	3.7518	2.3199	2.9683		1.7625	2.3778	3.0195	3.7274	5.7970
H13	3.2368	2.1927	1.0861	2.1754	3.2512	3.8203	4.1238	4.5912	4.1790	2.8842	2.3702	1.7625		2.7371	2.3748	4.0781	5.1811
H14	3.2577	3.3483	2.1881	1.0865	2.0973	4.0575	4.9857	4.1055	4.0939	3.9783	4.1180	2.3778	2.7371		1.7726	2.4991	4.9101
H15	2.6767	2.8937	2.1598	1.0975	2.1350	2.8256	3.5874	2.8815	3.7272	3.8721	3.2678	3.0195	2.3748	1.7726		2.4137	3.5016
H16	2.0483	3.2464	3.2353	2.0647	1.0096	2.6321	3.8280	2.2993	2.5120	3.8575	3.9954	3.7274	4.0781	2.4991	2.4137		3.2383
H17	3.1897	4.3062	4.8407	4.0745	3.6288	1.8658	2.2879	0.9659	3.6342	5.1790	4.2432	5.7970	5.1811	4.9101	3.5016	3.2383

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.393	C1	C2	H10	110.075
C1	C2	H11	110.047	C1	N5	C4	104.880
C1	N5	H16	111.883	C1	C6	O7	125.273
C1	C6	O8	111.078	C2	C1	N5	103.848
C2	C1	C6	110.795	C2	C1	H9	111.577
C2	C3	C4	104.128	C2	C3	H12	110.477
C2	C3	H13	112.132	C3	C2	H10	111.413
C3	C2	H11	112.570	C3	C4	N5	102.059
C3	C4	H14	112.948	C3	C4	H15	109.994
C4	C3	H12	109.666	C4	C3	H13	111.928
C4	N5	H16	112.624	N5	C1	C6	114.833
N5	C1	H9	110.297	N5	C4	H14	110.453
N5	C4	H15	112.848	C6	C1	H9	105.639
C6	O8	H17	106.367	O7	C6	O8	123.645
H10	C2	H11	108.306	H12	C3	H13	108.466
H14	C4	H15	108.511

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)