CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-400.060473
Energy at 298.15K	-400.072963
HF Energy	-398.789049
Nuclear repulsion energy	399.432977

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3786	3556	80.55
2	A	3613	3393	8.97
3	A	3234	3038	13.95
4	A	3211	3016	11.66
5	A	3186	2993	26.22
6	A	3168	2975	25.95
7	A	3152	2960	23.90
8	A	3130	2940	13.39
9	A	3042	2857	66.96
10	A	1804	1695	221.68
11	A	1571	1475	0.18
12	A	1549	1455	7.50
13	A	1527	1434	0.73
14	A	1467	1378	20.19
15	A	1400	1315	14.88
16	A	1385	1300	14.48
17	A	1355	1272	2.62
18	A	1348	1266	3.79
19	A	1325	1244	29.08
20	A	1286	1208	2.02
21	A	1276	1198	2.74
22	A	1242	1167	13.71
23	A	1227	1153	1.52
24	A	1165	1094	37.95
25	A	1158	1088	222.74
26	A	1129	1060	4.29
27	A	1104	1037	11.81
28	A	1015	953	4.50
29	A	989	929	13.62
30	A	957	899	4.29
31	A	937	880	3.25
32	A	915	860	78.25
33	A	866	813	8.86
34	A	796	747	18.28
35	A	762	716	26.08
36	A	677	636	75.25
37	A	633	595	67.56
38	A	595	559	32.19
39	A	522	490	18.20
40	A	493	463	26.27
41	A	368	346	2.62
42	A	268	252	2.05
43	A	176	166	0.61
44	A	55	52	0.29
45	A	28	27	1.47

Unscaled Zero Point Vibrational Energy (zpe) 32446.2 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 30473.4 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/6-31+G**

A	B	C
0.11568	0.05928	0.04827

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.148	0.807
C2	0.915	1.249	0.334
C3	1.994	0.499	-0.480
C4	1.467	-0.933	-0.576
N5	0.732	-1.072	0.679
C6	-1.348	0.174	-0.002
O7	-1.898	1.178	-0.416
O8	-1.854	-1.077	-0.159
H9	-0.354	0.296	1.847
H10	1.348	1.756	1.193
H11	0.382	1.990	-0.257
H12	2.945	0.506	0.051
H13	2.152	0.942	-1.461
H14	2.260	-1.677	-0.636
H15	0.826	-1.045	-1.463
H16	0.154	-1.905	0.712
H17	-2.695	-0.988	-0.636

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5381	2.4401	2.3192	1.4543	1.5303	2.4441	2.3850	1.0941	2.1650	2.1710	3.1085	3.2589	3.2780	2.7093	2.0647	3.2203
C2	1.5381		1.5458	2.4279	2.3541	2.5273	2.9113	3.6490	2.1932	1.0877	1.0876	2.1798	2.2014	3.3635	2.9152	3.2661	4.3559
C3	2.4401	1.5458		1.5294	2.3251	3.3916	3.9512	4.1703	3.3122	2.1896	2.2079	1.0886	1.0887	2.1978	2.1718	3.2531	4.9217
C4	2.3192	2.4279	1.5294		1.4611	3.0784	3.9753	3.3494	3.2706	3.2208	3.1350	2.1566	2.1845	1.0890	1.1003	2.0794	4.1623
N5	1.4543	2.3541	2.3251	1.4611		2.5184	3.6301	2.7179	2.1010	2.9397	3.2219	2.7900	3.2646	2.1053	2.1445	1.0135	3.6711
C6	1.5303	2.5273	3.3916	3.0784	2.5184		1.2173	1.3581	2.1031	3.3465	2.5210	4.3056	3.8686	4.1042	2.8885	2.6622	1.8885
O7	2.4441	2.9113	3.9512	3.9753	3.6301	1.2173		2.2698	2.8781	3.6684	2.4248	4.9108	4.1887	5.0484	3.6681	3.8713	2.3189
O8	2.3850	3.6490	4.1703	3.3494	2.7179	1.3581	2.2698		2.8561	4.4835	3.7964	5.0570	4.6706	4.1844	2.9798	2.3402	0.9708
H9	1.0941	2.1932	3.3122	3.2706	2.1010	2.1031	2.8781	2.8561		2.3363	2.8005	3.7619	4.2005	4.1101	3.7611	2.5275	3.6458
H10	2.1650	1.0877	2.1896	3.2208	2.9397	3.3465	3.6684	4.4835	2.3363		1.7585	2.3264	2.8900	3.9953	3.8950	3.8801	5.2172
H11	2.1710	1.0876	2.2079	3.1350	3.2219	2.5210	2.4248	3.7964	2.8005	1.7585		2.9776	2.3837	4.1380	3.2963	4.0204	4.2989
H12	3.1085	2.1798	1.0886	2.1566	2.7900	4.3056	4.9108	5.0570	3.7619	2.3264	2.9776		1.7625	2.3896	3.0316	3.7465	5.8744
H13	3.2589	2.2014	1.0887	2.1845	3.2646	3.8686	4.1887	4.6706	4.2005	2.8900	2.3837	1.7625		2.7485	2.3892	4.1011	5.2818
H14	3.2780	3.3635	2.1978	1.0890	2.1053	4.1042	5.0484	4.1844	4.1101	3.9953	4.1380	2.3896	2.7485		1.7720	2.5106	5.0023
H15	2.7093	2.9152	2.1718	1.1003	2.1445	2.8885	3.6681	2.9798	3.7611	3.8950	3.2963	3.0316	2.3892	1.7720		2.4331	3.6167
H16	2.0647	3.2661	3.2531	2.0794	1.0135	2.6622	3.8713	2.3402	2.5275	3.8801	4.0204	3.7465	4.1011	2.5106	2.4331		3.2823
H17	3.2203	4.3559	4.9217	4.1623	3.6711	1.8885	2.3189	0.9708	3.6458	5.2172	4.2989	5.8744	5.2818	5.0023	3.6167	3.2823

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.600	C1	C2	H10	109.892
C1	C2	H11	110.369	C1	N5	C4	105.409
C1	N5	H16	112.351	C1	C6	O7	125.244
C1	C6	O8	111.185	C2	C1	N5	103.722
C2	C1	C6	110.906	C2	C1	H9	111.746
C2	C3	C4	104.279	C2	C3	H12	110.470
C2	C3	H13	112.195	C3	C2	H10	111.303
C3	C2	H11	112.789	C3	C4	N5	102.040
C3	C4	H14	113.070	C3	C4	H15	110.287
C4	C3	H12	109.780	C4	C3	H13	112.003
C4	N5	H16	113.107	N5	C1	C6	115.065
N5	C1	H9	110.267	N5	C4	H14	110.442
N5	C4	H15	112.946	C6	C1	H9	105.306
C6	O8	H17	107.196	O7	C6	O8	123.516
H10	C2	H11	107.875	H12	C3	H13	108.095
H14	C4	H15	108.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)