CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-399.414753
Energy at 298.15K	-399.426845
HF Energy	-398.631527
Nuclear repulsion energy	389.489188

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3596	3464	41.55
2	A	3537	3406	2.80
3	A	3150	3034	45.58
4	A	3130	3015	10.27
5	A	3122	3006	14.06
6	A	3104	2990	33.68
7	A	3080	2967	35.40
8	A	3066	2953	33.01
9	A	2995	2884	72.21
10	A	1648	1587	144.91
11	A	1563	1505	2.55
12	A	1539	1482	9.42
13	A	1523	1467	2.58
14	A	1459	1405	6.56
15	A	1408	1356	10.26
16	A	1390	1338	17.02
17	A	1360	1310	0.92
18	A	1331	1282	1.46
19	A	1298	1250	3.70
20	A	1279	1232	12.58
21	A	1252	1206	3.20
22	A	1238	1192	7.55
23	A	1214	1170	5.31
24	A	1144	1102	1.82
25	A	1117	1075	23.57
26	A	1101	1060	37.45
27	A	1052	1013	284.66
28	A	977	941	17.23
29	A	958	922	33.02
30	A	937	903	8.27
31	A	894	861	5.98
32	A	850	818	8.77
33	A	838	807	21.45
34	A	760	732	34.02
35	A	715	688	8.33
36	A	705	679	48.61
37	A	615	593	124.76
38	A	569	548	109.40
39	A	540	520	57.00
40	A	385	370	17.33
41	A	302	291	2.90
42	A	232	223	1.85
43	A	135	130	1.78
44	A	71	68	0.20
45	A	29	28	0.69

Unscaled Zero Point Vibrational Energy (zpe) 31602.8 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 30436.6 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/LANL2DZ

A	B	C
0.11497	0.05289	0.04782

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.058	0.152	0.811
C2	0.934	1.276	0.338
C3	2.060	0.515	-0.470
C4	1.548	-0.959	-0.575
N5	0.730	-1.103	0.670
C6	-1.387	0.186	-0.004
O7	-1.954	1.208	-0.431
O8	-1.926	-1.094	-0.158
H9	-0.359	0.304	1.864
H10	1.362	1.790	1.213
H11	0.410	2.030	-0.269
H12	3.009	0.540	0.090
H13	2.240	0.962	-1.461
H14	2.368	-1.694	-0.598
H15	0.945	-1.092	-1.502
H16	0.166	-1.956	0.715
H17	-2.793	-1.102	-0.627

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5720	2.5011	2.3947	1.4890	1.5596	2.5005	2.4457	1.1064	2.2046	2.2161	3.1736	3.3312	3.3584	2.8115	2.1225	3.3350
C2	1.5720		1.5805	2.4912	2.4115	2.5878	2.9895	3.7477	2.2242	1.1011	1.1010	2.2148	2.2451	3.4283	2.9993	3.3441	4.5256
C3	2.5011	1.5805		1.5638	2.3849	3.4942	4.0731	4.3097	3.3678	2.2235	2.2491	1.1020	1.1026	2.2341	2.2118	3.3318	5.1174
C4	2.3947	2.4912	1.5638		1.4967	3.2024	4.1208	3.5019	3.3442	3.2846	3.2132	2.1960	2.2258	1.1014	1.1141	2.1382	4.3437
N5	1.4890	2.4115	2.3849	1.4967		2.5685	3.7090	2.7816	2.1435	3.0115	3.2869	2.8690	3.3300	2.1542	2.1825	1.0234	3.7535
C6	1.5596	2.5878	3.4942	3.2024	2.5685		1.2447	1.3969	2.1359	3.4078	2.5890	4.4113	3.9855	4.2417	3.0530	2.7417	2.0058
O7	2.5005	2.9895	4.0731	4.1208	3.7090	1.2447		2.3186	2.9380	3.7463	2.5076	5.0341	4.3250	5.2086	3.8527	3.9776	2.4661
O8	2.4457	3.7477	4.3097	3.5019	2.7816	1.3969	2.3186		2.9157	4.5834	3.9024	5.2041	4.8249	4.3584	3.1705	2.4251	0.9857
H9	1.1064	2.2242	3.3678	3.3442	2.1435	2.1359	2.9380	2.9157		2.3650	2.8498	3.8134	4.2716	4.1825	3.8711	2.5895	3.7567
H10	2.2046	1.1011	2.2235	3.2846	3.0115	3.4078	3.7463	4.5834	2.3650		1.7776	2.3524	2.9340	4.0535	3.9817	3.9642	5.3865
H11	2.2161	1.1010	2.2491	3.2132	3.2869	2.5890	2.5076	3.9024	2.8498	1.7776		3.0171	2.4313	4.2205	3.3996	4.1135	4.4942
H12	3.1736	2.2148	1.1020	2.1960	2.8690	4.4113	5.0341	5.2041	3.8134	2.3524	3.0171		1.7826	2.4238	3.0755	3.8348	6.0719
H13	3.3312	2.2451	1.1026	2.2258	3.3300	3.9855	4.3250	4.8249	4.2716	2.9340	2.4313	1.7826		2.7957	2.4285	4.1902	5.5029
H14	3.3584	3.4283	2.2341	1.1014	2.1542	4.2417	5.2086	4.3584	4.1825	4.0535	4.2205	2.4238	2.7957		1.7901	2.5780	5.1949
H15	2.8115	2.9993	2.2118	1.1141	2.1825	3.0530	3.8527	3.1705	3.8711	3.9817	3.3996	3.0755	2.4285	1.7901		2.5045	3.8390
H16	2.1225	3.3441	3.3318	2.1382	1.0234	2.7417	3.9776	2.4251	2.5895	3.9642	4.1135	3.8348	4.1902	2.5780	2.5045		3.3591
H17	3.3350	4.5256	5.1174	4.3437	3.7535	2.0058	2.4661	0.9857	3.7567	5.3865	4.4942	6.0719	5.5029	5.1949	3.8390	3.3591

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.000	C1	C2	H10	109.868
C1	C2	H11	110.776	C1	N5	C4	106.651
C1	N5	H16	114.022	C1	C6	O7	125.794
C1	C6	O8	111.515	C2	C1	N5	103.931
C2	C1	C6	111.455	C2	C1	H9	111.091
C2	C3	C4	104.796	C2	C3	H12	110.019
C2	C3	H13	112.367	C3	C2	H10	110.755
C3	C2	H11	112.790	C3	C4	N5	102.361
C3	C4	H14	112.756	C3	C4	H15	110.237
C4	C3	H12	109.711	C4	C3	H13	112.018
C4	N5	H16	114.790	N5	C1	C6	114.797
N5	C1	H9	110.491	N5	C4	H14	111.111
N5	C4	H15	112.608	C6	C1	H9	105.216
C6	O8	H17	113.544	O7	C6	O8	122.634
H10	C2	H11	107.656	H12	C3	H13	107.912
H14	C4	H15	107.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)