CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-400.238056
Energy at 298.15K	-400.250538
HF Energy	-398.846806
Nuclear repulsion energy	401.800875

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3770	3571	57.62
2	A	3584	3394	4.93
3	A	3199	3029	14.23
4	A	3171	3003	20.18
5	A	3137	2971	27.59
6	A	3131	2965	20.36
7	A	3116	2951	25.20
8	A	3094	2931	16.26
9	A	3027	2867	62.48
10	A	1832	1735	198.78
11	A	1573	1490	0.79
12	A	1546	1464	9.42
13	A	1525	1444	4.02
14	A	1475	1397	21.05
15	A	1406	1331	22.68
16	A	1395	1321	8.27
17	A	1348	1277	0.72
18	A	1341	1270	2.62
19	A	1331	1260	2.64
20	A	1313	1244	8.49
21	A	1267	1200	2.48
22	A	1250	1184	18.94
23	A	1235	1170	2.96
24	A	1189	1126	265.06
25	A	1165	1103	11.66
26	A	1127	1068	3.24
27	A	1108	1049	10.87
28	A	1015	961	5.74
29	A	991	939	11.72
30	A	962	911	8.10
31	A	940	890	3.88
32	A	915	867	67.62
33	A	870	824	12.18
34	A	812	769	20.67
35	A	754	714	32.73
36	A	703	666	78.76
37	A	658	623	59.72
38	A	598	567	34.76
39	A	535	507	24.30
40	A	485	460	20.89
41	A	366	347	3.91
42	A	267	252	1.38
43	A	151	143	0.84
44	A	49	47	0.19
45	A	31	29	1.10

Unscaled Zero Point Vibrational Energy (zpe) 32376.4 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 30663.7 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/6-311G*

A	B	C
0.11178	0.06184	0.05073

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.153	0.810
C2	0.917	1.252	0.330
C3	1.985	0.493	-0.491
C4	1.443	-0.937	-0.574
N5	0.729	-1.069	0.692
C6	-1.343	0.176	0.001
O7	-1.894	1.167	-0.414
O8	-1.832	-1.072	-0.163
H9	-0.347	0.310	1.855
H10	1.362	1.761	1.186
H11	0.382	1.996	-0.260
H12	2.943	0.496	0.032
H13	2.135	0.933	-1.479
H14	2.236	-1.685	-0.645
H15	0.789	-1.046	-1.456
H16	0.143	-1.893	0.726
H17	-2.666	-0.983	-0.642

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5380	2.4364	2.3078	1.4525	1.5284	2.4373	2.3740	1.0979	2.1704	2.1738	3.1087	3.2575	3.2730	2.6970	2.0573	3.2031
C2	1.5380		1.5461	2.4255	2.3559	2.5241	2.9090	3.6329	2.1927	1.0912	1.0905	2.1831	2.2043	3.3642	2.9131	3.2629	4.3327
C3	2.4364	1.5461		1.5306	2.3267	3.3788	3.9378	4.1382	3.3124	2.1930	2.2100	1.0919	1.0922	2.1979	2.1748	3.2506	4.8813
C4	2.3078	2.4255	1.5306		1.4596	3.0551	3.9485	3.3041	3.2649	3.2223	3.1348	2.1611	2.1893	1.0930	1.1037	2.0729	4.1099
N5	1.4525	2.3559	2.3267	1.4596		2.5144	3.6201	2.7002	2.1004	2.9415	3.2281	2.7905	3.2706	2.1070	2.1488	1.0124	3.6487
C6	1.5284	2.5241	3.3788	3.0551	2.5144		1.2075	1.3505	2.1090	3.3516	2.5207	4.2984	3.8551	4.0861	2.8569	2.6490	1.8726
O7	2.4373	2.9090	3.9378	3.9485	3.6201	1.2075		2.2540	2.8773	3.6764	2.4267	4.9040	4.1743	5.0252	3.6308	3.8493	2.2957
O8	2.3740	3.6329	4.1382	3.3041	2.7002	1.3505	2.2540		2.8615	4.4774	3.7844	5.0301	4.6360	4.1428	2.9227	2.3163	0.9657
H9	1.0979	2.1927	3.3124	3.2649	2.1004	2.1090	2.8773	2.8615		2.3392	2.8010	3.7657	4.2028	4.1115	3.7538	2.5240	3.6450
H10	2.1704	1.0912	2.1930	3.2223	2.9415	3.3516	3.6764	4.4774	2.3392		1.7630	2.3306	2.8961	3.9995	3.8975	3.8799	5.2052
H11	2.1738	1.0905	2.2100	3.1348	3.2281	2.5207	2.4267	3.7844	2.8010	1.7630		2.9829	2.3858	4.1404	3.2942	4.0196	4.2785
H12	3.1087	2.1831	1.0919	2.1611	2.7905	4.2984	4.9040	5.0301	3.7657	2.3306	2.9829		1.7684	2.3912	3.0390	3.7462	5.8398
H13	3.2575	2.2043	1.0922	2.1893	3.2706	3.8551	4.1743	4.6360	4.2028	2.8961	2.3858	1.7684		2.7498	2.3939	4.1012	5.2365
H14	3.2730	3.3642	2.1979	1.0930	2.1070	4.0861	5.0252	4.1428	4.1115	3.9995	4.1404	2.3912	2.7498		1.7782	2.5111	4.9523
H15	2.6970	2.9131	2.1748	1.1037	2.1488	2.8569	3.6308	2.9227	3.7538	3.8975	3.2942	3.0390	2.3939	1.7782		2.4280	3.5496
H16	2.0573	3.2629	3.2506	2.0729	1.0124	2.6490	3.8493	2.3163	2.5240	3.8799	4.0196	3.7462	4.1012	2.5111	2.4280		3.2541
H17	3.2031	4.3327	4.8813	4.1099	3.6487	1.8726	2.2957	0.9657	3.6450	5.2052	4.2785	5.8398	5.2365	4.9523	3.5496	3.2541

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.368	C1	C2	H10	110.117
C1	C2	H11	110.426	C1	N5	C4	104.835
C1	N5	H16	111.908	C1	C6	O7	125.557
C1	C6	O8	110.946	C2	C1	N5	103.918
C2	C1	C6	110.804	C2	C1	H9	111.484
C2	C3	C4	104.058	C2	C3	H12	110.506
C2	C3	H13	112.191	C3	C2	H10	111.346
C3	C2	H11	112.760	C3	C4	N5	102.148
C3	C4	H14	112.742	C3	C4	H15	110.242
C4	C3	H12	109.857	C4	C3	H13	112.086
C4	N5	H16	112.717	N5	C1	C6	114.995
N5	C1	H9	110.108	N5	C4	H14	110.440
N5	C4	H15	113.193	C6	C1	H9	105.669
C6	O8	H17	106.716	O7	C6	O8	123.467
H10	C2	H11	107.821	H12	C3	H13	108.122
H14	C4	H15	108.091

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)