CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-400.104295
Energy at 298.15K	-400.116653
HF Energy	-398.819125
Nuclear repulsion energy	399.294122

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3730	3577	74.16
2	A	3525	3380	4.54
3	A	3181	3051	19.38
4	A	3160	3031	8.38
5	A	3133	3004	24.77
6	A	3117	2989	26.40
7	A	3107	2980	25.45
8	A	3101	2974	12.21
9	A	3012	2889	55.34
10	A	1775	1702	199.57
11	A	1521	1459	0.66
12	A	1493	1432	7.15
13	A	1469	1409	1.63
14	A	1427	1369	13.68
15	A	1379	1322	26.91
16	A	1347	1292	13.70
17	A	1310	1256	1.21
18	A	1295	1242	1.18
19	A	1291	1238	5.93
20	A	1272	1220	3.32
21	A	1235	1185	4.56
22	A	1211	1162	18.64
23	A	1201	1152	2.88
24	A	1136	1090	254.10
25	A	1122	1076	10.18
26	A	1095	1050	11.47
27	A	1084	1039	16.52
28	A	984	944	6.25
29	A	975	935	12.55
30	A	937	899	3.00
31	A	921	884	0.44
32	A	890	854	47.25
33	A	847	813	10.07
34	A	781	749	27.98
35	A	743	713	14.99
36	A	707	678	16.94
37	A	627	601	61.44
38	A	580	556	60.42
39	A	565	541	28.65
40	A	421	404	10.99
41	A	339	325	2.67
42	A	251	240	1.83
43	A	159	153	0.92
44	A	70	67	0.19
45	A	23	22	0.82

Unscaled Zero Point Vibrational Energy (zpe) 31775.5 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 30472.7 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/aug-cc-pVDZ

A	B	C
0.11482	0.05865	0.05100

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.148	0.810
C2	0.921	1.257	0.337
C3	2.006	0.500	-0.484
C4	1.472	-0.941	-0.578
N5	0.733	-1.080	0.685
C6	-1.357	0.176	-0.001
O7	-1.901	1.181	-0.419
O8	-1.866	-1.077	-0.161
H9	-0.359	0.297	1.860
H10	1.361	1.768	1.205
H11	0.383	2.006	-0.259
H12	2.968	0.507	0.050
H13	2.163	0.946	-1.477
H14	2.272	-1.694	-0.640
H15	0.822	-1.053	-1.473
H16	0.150	-1.915	0.713
H17	-2.706	-0.976	-0.638

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5486	2.4554	2.3300	1.4622	1.5378	2.4502	2.3955	1.1045	2.1849	2.1873	3.1333	3.2812	3.2999	2.7229	2.0748	3.2272
C2	1.5486		1.5568	2.4436	2.3702	2.5442	2.9228	3.6691	2.2090	1.0987	1.0987	2.1982	2.2198	3.3890	2.9360	3.2857	4.3702
C3	2.4554	1.5568		1.5402	2.3415	3.4131	3.9666	4.1934	3.3361	2.2079	2.2257	1.0998	1.0999	2.2154	2.1889	3.2724	4.9409
C4	2.3300	2.4436	1.5402		1.4689	3.0953	3.9880	3.3662	3.2905	3.2449	3.1580	2.1753	2.2023	1.1005	1.1112	2.0879	4.1785
N5	1.4622	2.3702	2.3415	1.4689		2.5331	3.6432	2.7335	2.1147	2.9626	3.2463	2.8135	3.2898	2.1211	2.1593	1.0186	3.6869
C6	1.5378	2.5442	3.4131	3.0953	2.5331		1.2174	1.3615	2.1149	3.3728	2.5382	4.3377	3.8936	4.1321	2.9026	2.6745	1.8855
O7	2.4502	2.9228	3.9666	3.9880	3.6432	1.2174		2.2730	2.8903	3.6908	2.4332	4.9375	4.2055	5.0724	3.6766	3.8829	2.3135
O8	2.3955	3.6691	4.1934	3.3662	2.7335	1.3615	2.2730		2.8710	4.5135	3.8170	5.0912	4.6963	4.2113	2.9913	2.3522	0.9716
H9	1.1045	2.2090	3.3361	3.2905	2.1147	2.1149	2.8903	2.8710		2.3565	2.8217	3.7932	4.2327	4.1398	3.7848	2.5434	3.6568
H10	2.1849	1.0987	2.2079	3.2449	2.9626	3.3728	3.6908	4.5135	2.3565		1.7767	2.3459	2.9167	4.0270	3.9263	3.9080	5.2414
H11	2.1873	1.0987	2.2257	3.1580	3.2463	2.5382	2.4332	3.8170	2.8217	1.7767		3.0039	2.4027	4.1717	3.3200	4.0464	4.3105
H12	3.1333	2.1982	1.0998	2.1753	2.8135	4.3377	4.9375	5.0912	3.7932	2.3459	3.0039		1.7811	2.4095	3.0589	3.7743	5.9052
H13	3.2812	2.2198	1.0999	2.2023	3.2898	3.8936	4.2055	4.6963	4.2327	2.9167	2.4027	1.7811		2.7719	2.4072	4.1271	5.3017
H14	3.2999	3.3890	2.2154	1.1005	2.1211	4.1321	5.0724	4.2113	4.1398	4.0270	4.1717	2.4095	2.7719		1.7904	2.5261	5.0299
H15	2.7229	2.9360	2.1889	1.1112	2.1593	2.9026	3.6766	2.9913	3.7848	3.9263	3.3200	3.0589	2.4072	1.7904		2.4436	3.6268
H16	2.0748	3.2857	3.2724	2.0879	1.0186	2.6745	3.8829	2.3522	2.5434	3.9080	4.0464	3.7743	4.1271	2.5261	2.4436		3.2967
H17	3.2272	4.3702	4.9409	4.1785	3.6869	1.8855	2.3135	0.9716	3.6568	5.2414	4.3105	5.9052	5.3017	5.0299	3.6268	3.2967

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.495	C1	C2	H10	110.082
C1	C2	H11	110.274	C1	N5	C4	105.291
C1	N5	H16	112.274	C1	C6	O7	125.166
C1	C6	O8	111.280	C2	C1	N5	103.813
C2	C1	C6	111.038	C2	C1	H9	111.644
C2	C3	C4	104.188	C2	C3	H12	110.486
C2	C3	H13	112.201	C3	C2	H10	111.317
C3	C2	H11	112.754	C3	C4	N5	102.156
C3	C4	H14	113.006	C3	C4	H15	110.241
C4	C3	H12	109.841	C4	C3	H13	111.975
C4	N5	H16	112.891	N5	C1	C6	115.185
N5	C1	H9	110.177	N5	C4	H14	110.467
N5	C4	H15	112.888	C6	C1	H9	105.153
C6	O8	H17	106.636	O7	C6	O8	123.521
H10	C2	H11	107.910	H12	C3	H13	108.130
H14	C4	H15	108.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2/aug-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: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)