CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-399.956185
Energy at 298.15K	-399.968763
HF Energy	-398.759981
Nuclear repulsion energy	398.516803

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3537	74.19
2	A	3587	3367	5.52
3	A	3204	3007	14.97
4	A	3179	2984	15.40
5	A	3158	2964	28.62
6	A	3150	2957	27.30
7	A	3132	2940	18.40
8	A	3105	2914	15.50
9	A	3026	2841	57.93
10	A	1920	1802	235.69
11	A	1591	1493	0.84
12	A	1574	1477	5.82
13	A	1552	1457	0.68
14	A	1500	1408	25.57
15	A	1435	1347	27.73
16	A	1418	1331	6.70
17	A	1377	1292	13.29
18	A	1375	1290	7.10
19	A	1364	1280	2.21
20	A	1307	1227	11.99
21	A	1295	1216	0.32
22	A	1264	1187	14.80
23	A	1246	1169	29.99
24	A	1224	1149	232.62
25	A	1189	1116	14.11
26	A	1145	1075	2.09
27	A	1119	1050	6.24
28	A	1031	968	7.83
29	A	1002	940	8.94
30	A	966	907	4.95
31	A	948	890	17.95
32	A	936	878	60.19
33	A	878	824	15.60
34	A	809	759	3.98
35	A	779	731	37.02
36	A	693	650	105.44
37	A	641	602	58.18
38	A	610	572	23.15
39	A	526	494	15.75
40	A	510	479	31.47
41	A	369	346	2.25
42	A	274	257	2.86
43	A	183	172	0.60
44	A	52	49	0.16
45	A	39	36	1.55

Unscaled Zero Point Vibrational Energy (zpe) 32723.0 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 30713.8 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 MP3/6-31G*

A	B	C
0.11764	0.05827	0.04716

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.149	0.807
C2	0.918	1.253	0.332
C3	2.003	0.497	-0.479
C4	1.472	-0.940	-0.572
N5	0.727	-1.076	0.681
C6	-1.350	0.175	-0.003
O7	-1.896	1.169	-0.418
O8	-1.865	-1.066	-0.159
H9	-0.356	0.299	1.852
H10	1.353	1.765	1.194
H11	0.385	1.998	-0.263
H12	2.956	0.507	0.057
H13	2.168	0.939	-1.466
H14	2.269	-1.687	-0.626
H15	0.837	-1.057	-1.469
H16	0.140	-1.904	0.703
H17	-2.704	-0.961	-0.638

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5433	2.4474	2.3250	1.4567	1.5315	2.4387	2.3877	1.0989	2.1747	2.1792	3.1188	3.2721	3.2878	2.7244	2.0653	3.2196
C2	1.5433		1.5508	2.4360	2.3628	2.5338	2.9141	3.6556	2.2005	1.0926	1.0920	2.1871	2.2114	3.3748	2.9300	3.2729	4.3553
C3	2.4474	1.5508		1.5352	2.3342	3.4018	3.9570	4.1838	3.3217	2.1975	2.2169	1.0934	1.0936	2.2057	2.1801	3.2609	4.9305
C4	2.3250	2.4360	1.5352		1.4641	3.0871	3.9771	3.3646	3.2788	3.2331	3.1476	2.1662	2.1943	1.0943	1.1047	2.0804	4.1767
N5	1.4567	2.3628	2.3342	1.4641		2.5194	3.6237	2.7247	2.1057	2.9543	3.2334	2.8040	3.2779	2.1124	2.1531	1.0154	3.6782
C6	1.5315	2.5338	3.4018	3.0871	2.5194		1.2079	1.3521	2.1081	3.3565	2.5299	4.3190	3.8855	4.1180	2.9071	2.6538	1.8785
O7	2.4387	2.9141	3.9570	3.9771	3.6237	1.2079		2.2499	2.8779	3.6755	2.4321	4.9200	4.2029	5.0554	3.6786	3.8536	2.2892
O8	2.3877	3.6556	4.1838	3.3646	2.7247	1.3521	2.2499		2.8605	4.4940	3.8021	5.0753	4.6892	4.2070	3.0033	2.3380	0.9724
H9	1.0989	2.2005	3.3217	3.2788	2.1057	2.1081	2.8779	2.8605		2.3454	2.8114	3.7722	4.2167	4.1205	3.7801	2.5341	3.6477
H10	2.1747	1.0926	2.1975	3.2331	2.9543	3.3565	3.6755	4.4940	2.3454		1.7640	2.3336	2.9015	4.0093	3.9140	3.8959	5.2203
H11	2.1792	1.0920	2.2169	3.1476	3.2334	2.5299	2.4321	3.8021	2.8114	1.7640		2.9887	2.3966	4.1547	3.3148	4.0271	4.2943
H12	3.1188	2.1871	1.0934	2.1662	2.8040	4.3190	4.9200	5.0753	3.7722	2.3336	2.9887		1.7682	2.3985	3.0432	3.7629	5.8887
H13	3.2721	2.2114	1.0936	2.1943	3.2779	3.8855	4.2029	4.6892	4.2167	2.9015	2.3966	1.7682		2.7593	2.3985	4.1108	5.2945
H14	3.2878	3.3748	2.2057	1.0943	2.1124	4.1180	5.0554	4.2070	4.1205	4.0093	4.1547	2.3985	2.7593		1.7772	2.5195	5.0266
H15	2.7244	2.9300	2.1801	1.1047	2.1531	2.9071	3.6786	3.0033	3.7801	3.9140	3.3148	3.0432	2.3985	1.7772		2.4334	3.6392
H16	2.0653	3.2729	3.2609	2.0804	1.0154	2.6538	3.8536	2.3380	2.5341	3.8959	4.0271	3.7629	4.1108	2.5195	2.4334		3.2832
H17	3.2196	4.3553	4.9305	4.1767	3.6782	1.8785	2.2892	0.9724	3.6477	5.2203	4.2943	5.8887	5.2945	5.0266	3.6392	3.2832

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.556	C1	C2	H10	110.010
C1	C2	H11	110.403	C1	N5	C4	105.500
C1	N5	H16	112.085	C1	C6	O7	125.390
C1	C6	O8	111.638	C2	C1	N5	103.889
C2	C1	C6	110.984	C2	C1	H9	111.682
C2	C3	C4	104.251	C2	C3	H12	110.410
C2	C3	H13	112.339	C3	C2	H10	111.286
C3	C2	H11	112.891	C3	C4	N5	102.172
C3	C4	H14	112.958	C3	C4	H15	110.275
C4	C3	H12	109.851	C4	C3	H13	112.078
C4	N5	H16	112.824	N5	C1	C6	114.917
N5	C1	H9	110.179	N5	C4	H14	110.483
N5	C4	H15	113.150	C6	C1	H9	105.352
C6	O8	H17	106.688	O7	C6	O8	122.913
H10	C2	H11	107.694	H12	C3	H13	107.902
H14	C4	H15	107.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)