CCCBDB calculation results Page

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

Energy calculated at MP3/cc-pVDZ

	hartrees
Energy at 0K	-400.059799
Energy at 298.15K	-400.072390
HF Energy	-398.797020
Nuclear repulsion energy	397.646930

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3853	3652	77.14
2	A	3600	3413	6.31
3	A	3195	3028	18.11
4	A	3170	3005	13.75
5	A	3149	2985	32.72
6	A	3138	2975	32.82
7	A	3117	2955	20.36
8	A	3100	2938	18.66
9	A	3009	2852	65.53
10	A	1921	1821	247.50
11	A	1532	1453	0.86
12	A	1513	1434	4.04
13	A	1489	1412	1.60
14	A	1475	1398	23.76
15	A	1419	1345	33.29
16	A	1392	1319	6.06
17	A	1350	1280	12.79
18	A	1344	1274	3.18
19	A	1327	1258	2.22
20	A	1281	1215	19.34
21	A	1263	1197	1.52
22	A	1238	1174	24.48
23	A	1227	1163	138.53
24	A	1209	1146	97.57
25	A	1171	1110	10.10
26	A	1119	1061	2.12
27	A	1097	1040	3.57
28	A	1021	967	3.65
29	A	989	938	9.85
30	A	951	901	7.08
31	A	939	890	31.31
32	A	926	878	33.85
33	A	864	819	15.39
34	A	796	755	2.23
35	A	771	731	36.02
36	A	682	647	86.27
37	A	630	597	56.57
38	A	600	569	12.09
39	A	520	493	15.37
40	A	512	485	28.73
41	A	368	349	1.81
42	A	272	258	2.82
43	A	189	179	0.33
44	A	57	54	0.11
45	A	41	39	1.46

Unscaled Zero Point Vibrational Energy (zpe) 32412.9 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 30724.2 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/cc-pVDZ

A	B	C
0.11780	0.05787	0.04675

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

Geometric Data calculated at MP3/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.150	0.809
C2	0.922	1.258	0.333
C3	2.007	0.496	-0.483
C4	1.467	-0.946	-0.573
N5	0.729	-1.078	0.687
C6	-1.359	0.176	0.001
O7	-1.895	1.168	-0.421
O8	-1.864	-1.066	-0.160
H9	-0.360	0.303	1.860
H10	1.364	1.774	1.199
H11	0.383	2.008	-0.267
H12	2.969	0.502	0.055
H13	2.172	0.939	-1.479
H14	2.267	-1.701	-0.635
H15	0.821	-1.058	-1.473
H16	0.134	-1.903	0.705
H17	-2.693	-0.950	-0.644

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5499	2.4551	2.3264	1.4595	1.5375	2.4394	2.3879	1.1059	2.1896	2.1902	3.1329	3.2859	3.2992	2.7246	2.0643	3.2093
C2	1.5499		1.5574	2.4441	2.3707	2.5466	2.9176	3.6611	2.2106	1.1009	1.1003	2.2000	2.2239	3.3917	2.9384	3.2796	4.3474
C3	2.4551	1.5574		1.5423	2.3414	3.4164	3.9606	4.1866	3.3364	2.2086	2.2292	1.1022	1.1019	2.2175	2.1912	3.2678	4.9206
C4	2.3264	2.4441	1.5423		1.4661	3.0940	3.9740	3.3577	3.2883	3.2476	3.1604	2.1790	2.2067	1.1024	1.1135	2.0797	4.1603
N5	1.4595	2.3707	2.3414	1.4661		2.5301	3.6274	2.7273	2.1137	2.9666	3.2478	2.8135	3.2926	2.1222	2.1619	1.0174	3.6737
C6	1.5375	2.5466	3.4164	3.0940	2.5301		1.2044	1.3498	2.1136	3.3774	2.5424	4.3411	3.9039	4.1326	2.9063	2.6553	1.8610
O7	2.4394	2.9176	3.9606	3.9740	3.6274	1.2044		2.2494	2.8821	3.6899	2.4332	4.9328	4.2083	5.0599	3.6655	3.8503	2.2748
O8	2.3879	3.6611	4.1866	3.3577	2.7273	1.3498	2.2494		2.8662	4.5091	3.8086	5.0853	4.6946	4.2060	2.9877	2.3332	0.9669
H9	1.1059	2.2106	3.3364	3.2883	2.1137	2.1136	2.8821	2.8662		2.3608	2.8245	3.7921	4.2378	4.1405	3.7882	2.5391	3.6442
H10	2.1896	1.1009	2.2086	3.2476	2.9666	3.3774	3.6899	4.5091	2.3608		1.7788	2.3458	2.9190	4.0320	3.9312	3.9092	5.2230
H11	2.1902	1.1003	2.2292	3.1604	3.2478	2.5424	2.4332	3.8086	2.8245	1.7788		3.0092	2.4102	4.1758	3.3229	4.0377	4.2844
H12	3.1329	2.2000	1.1022	2.1790	2.8135	4.3411	4.9328	5.0853	3.7921	2.3458	3.0092		1.7832	2.4132	3.0634	3.7743	5.8872
H13	3.2859	2.2239	1.1019	2.2067	3.2926	3.9039	4.2083	4.6946	4.2378	2.9190	2.4102	1.7832		2.7731	2.4109	4.1231	5.2851
H14	3.2992	3.3917	2.2175	1.1024	2.1222	4.1326	5.0599	4.2060	4.1405	4.0320	4.1758	2.4132	2.7731		1.7909	2.5270	5.0166
H15	2.7246	2.9384	2.1912	1.1135	2.1619	2.9063	3.6655	2.9877	3.7882	3.9312	3.3229	3.0634	2.4109	1.7909		2.4351	3.6117
H16	2.0643	3.2796	3.2678	2.0797	1.0174	2.6553	3.8503	2.3332	2.5391	3.9092	4.0377	3.7743	4.1231	2.5270	2.4351		3.2747
H17	3.2093	4.3474	4.9206	4.1603	3.6737	1.8610	2.2748	0.9669	3.6442	5.2230	4.2844	5.8872	5.2851	5.0166	3.6117	3.2747

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.388	C1	C2	H10	110.230
C1	C2	H11	110.309	C1	N5	C4	105.352
C1	N5	H16	111.662	C1	C6	O7	125.224
C1	C6	O8	111.422	C2	C1	N5	103.915
C2	C1	C6	111.145	C2	C1	H9	111.588
C2	C3	C4	104.091	C2	C3	H12	110.449
C2	C3	H13	112.365	C3	C2	H10	111.206
C3	C2	H11	112.886	C3	C4	N5	102.183
C3	C4	H14	112.903	C3	C4	H15	110.148
C4	C3	H12	109.851	C4	C3	H13	112.067
C4	N5	H16	112.485	N5	C1	C6	115.156
N5	C1	H9	110.198	N5	C4	H14	110.635
N5	C4	H15	113.170	C6	C1	H9	105.009
C6	O8	H17	105.700	O7	C6	O8	123.341
H10	C2	H11	107.820	H12	C3	H13	108.001
H14	C4	H15	107.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP3/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: MP3/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)