CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-400.023837
Energy at 298.15K	-400.036309
HF Energy	-398.788725
Nuclear repulsion energy	398.869655

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3560	80.28
2	A	3610	3395	8.89
3	A	3230	3038	14.41
4	A	3207	3017	11.90
5	A	3183	2994	26.32
6	A	3165	2977	26.24
7	A	3149	2962	24.06
8	A	3128	2942	13.48
9	A	3040	2859	67.06
10	A	1800	1693	221.22
11	A	1568	1475	0.18
12	A	1548	1456	7.23
13	A	1525	1435	0.70
14	A	1465	1378	20.19
15	A	1398	1315	14.53
16	A	1383	1300	14.37
17	A	1352	1272	2.74
18	A	1345	1265	3.27
19	A	1324	1245	28.94
20	A	1283	1207	2.28
21	A	1273	1197	2.68
22	A	1240	1166	13.55
23	A	1225	1152	1.57
24	A	1164	1094	40.43
25	A	1157	1088	220.56
26	A	1127	1060	5.15
27	A	1103	1038	11.73
28	A	1013	953	4.60
29	A	987	928	13.74
30	A	955	898	4.21
31	A	936	880	3.34
32	A	914	860	78.03
33	A	864	812	8.99
34	A	795	747	17.41
35	A	761	715	26.41
36	A	676	635	76.74
37	A	632	594	66.01
38	A	594	559	32.00
39	A	519	488	17.70
40	A	492	463	26.72
41	A	366	344	2.60
42	A	267	251	2.06
43	A	175	165	0.62
44	A	53	50	0.34
45	A	29	27	1.43

Unscaled Zero Point Vibrational Energy (zpe) 32400.1 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 30475.5 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 MP2/6-31+G**

A	B	C
0.11554	0.05904	0.04804

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.147	0.806
C2	0.915	1.250	0.334
C3	1.999	0.501	-0.478
C4	1.473	-0.934	-0.575
N5	0.733	-1.074	0.678
C6	-1.351	0.174	-0.002
O7	-1.901	1.179	-0.416
O8	-1.859	-1.078	-0.160
H9	-0.355	0.294	1.848
H10	1.347	1.758	1.195
H11	0.382	1.993	-0.258
H12	2.949	0.511	0.055
H13	2.158	0.945	-1.461
H14	2.269	-1.677	-0.633
H15	0.835	-1.048	-1.466
H16	0.156	-1.908	0.710
H17	-2.701	-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		1.5402	2.4437	2.3233	1.4561	1.5325	2.4468	2.3885	1.0952	2.1676	2.1739	3.1129	3.2635	3.2826	2.7155	2.0673	3.2242
C2	1.5402		1.5477	2.4312	2.3571	2.5316	2.9152	3.6549	2.1956	1.0888	1.0888	2.1823	2.2041	3.3674	2.9202	3.2699	4.3619
C3	2.4437	1.5477		1.5313	2.3281	3.3994	3.9589	4.1802	3.3156	2.1919	2.2109	1.0897	1.0898	2.2004	2.1743	3.2570	4.9323
C4	2.3233	2.4312	1.5313		1.4627	3.0878	3.9849	3.3612	3.2746	3.2247	3.1397	2.1592	2.1871	1.0902	1.1014	2.0820	4.1749
N5	1.4561	2.3571	2.3281	1.4627		2.5229	3.6351	2.7240	2.1031	2.9439	3.2256	2.7948	3.2684	2.1076	2.1469	1.0143	3.6776
C6	1.5325	2.5316	3.3994	3.0878	2.5229		1.2183	1.3594	2.1048	3.3503	2.5253	4.3139	3.8777	4.1146	2.9010	2.6669	1.8901
O7	2.4468	2.9152	3.9589	3.9849	3.6351	1.2183		2.2717	2.8807	3.6714	2.4286	4.9187	4.1980	5.0593	3.6812	3.8768	2.3208
O8	2.3885	3.6549	4.1802	3.3612	2.7240	1.3594	2.2717		2.8587	4.4893	3.8021	5.0680	4.6818	4.1979	2.9944	2.3463	0.9713
H9	1.0952	2.1956	3.3156	3.2746	2.1031	2.1048	2.8807	2.8587		2.3384	2.8041	3.7654	4.2054	4.1140	3.7681	2.5307	3.6489
H10	2.1676	1.0888	2.1919	3.2247	2.9439	3.3503	3.6714	4.4893	2.3384		1.7598	2.3287	2.8931	3.9992	3.9006	3.8851	5.2229
H11	2.1739	1.0888	2.2109	3.1397	3.2256	2.5253	2.4286	3.8021	2.8041	1.7598		2.9808	2.3872	4.1436	3.3028	4.0250	4.3046
H12	3.1129	2.1823	1.0897	2.1592	2.7948	4.3139	4.9187	5.0680	3.7654	2.3287	2.9808		1.7639	2.3922	3.0347	3.7521	5.8859
H13	3.2635	2.2041	1.0898	2.1871	3.2684	3.8777	4.1980	4.6818	4.2054	2.8931	2.3872	1.7639		2.7521	2.3918	4.1056	5.2939
H14	3.2826	3.3674	2.2004	1.0902	2.1076	4.1146	5.0593	4.1979	4.1140	3.9992	4.1436	2.3922	2.7521		1.7735	2.5138	5.0172
H15	2.7155	2.9202	2.1743	1.1014	2.1469	2.9010	3.6812	2.9944	3.7681	3.9006	3.3028	3.0347	2.3918	1.7735		2.4361	3.6327
H16	2.0673	3.2699	3.2570	2.0820	1.0143	2.6669	3.8768	2.3463	2.5307	3.8851	4.0250	3.7521	4.1056	2.5138	2.4361		3.2890
H17	3.2242	4.3619	4.9323	4.1749	3.6776	1.8901	2.3208	0.9713	3.6489	5.2229	4.3046	5.8859	5.2939	5.0172	3.6327	3.2890

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.628	C1	C2	H10	109.884
C1	C2	H11	110.382	C1	N5	C4	105.501
C1	N5	H16	112.381	C1	C6	O7	125.227
C1	C6	O8	111.221	C2	C1	N5	103.715
C2	C1	C6	110.951	C2	C1	H9	111.725
C2	C3	C4	104.299	C2	C3	H12	110.465
C2	C3	H13	112.204	C3	C2	H10	111.284
C3	C2	H11	112.821	C3	C4	N5	102.061
C3	C4	H14	113.073	C3	C4	H15	110.289
C4	C3	H12	109.791	C4	C3	H13	112.011
C4	N5	H16	113.147	N5	C1	C6	115.142
N5	C1	H9	110.244	N5	C4	H14	110.445
N5	C4	H15	112.949	C6	C1	H9	105.236
C6	O8	H17	107.203	O7	C6	O8	123.500
H10	C2	H11	107.831	H12	C3	H13	108.054
H14	C4	H15	108.043

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

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

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)