CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-397.337120
Energy at 298.15K	-397.349551
HF Energy	-396.534932
Nuclear repulsion energy	394.617767

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3504	3333	23.37
2	A	3462	3294	3.50
3	A	3195	3039	16.76
4	A	3173	3018	8.36
5	A	3149	2996	23.45
6	A	3136	2983	22.92
7	A	3122	2970	15.71
8	A	3110	2958	9.49
9	A	3014	2868	53.92
10	A	1728	1643	100.50
11	A	1611	1533	2.69
12	A	1598	1520	10.94
13	A	1578	1501	1.34
14	A	1483	1411	11.18
15	A	1404	1335	10.64
16	A	1395	1327	5.06
17	A	1384	1317	6.00
18	A	1373	1306	6.02
19	A	1358	1292	16.27
20	A	1310	1246	2.42
21	A	1273	1211	5.81
22	A	1245	1184	8.33
23	A	1232	1172	0.14
24	A	1153	1097	5.24
25	A	1117	1062	36.22
26	A	1090	1037	152.84
27	A	1079	1026	90.51
28	A	1018	968	25.60
29	A	955	908	9.08
30	A	923	878	0.35
31	A	897	854	6.87
32	A	886	843	31.70
33	A	854	812	21.66
34	A	786	748	12.83
35	A	726	691	36.15
36	A	663	631	91.94
37	A	622	591	84.51
38	A	587	559	34.01
39	A	521	495	15.64
40	A	488	465	38.58
41	A	366	348	3.75
42	A	279	266	2.51
43	A	185	176	0.74
44	A	69	66	0.50
45	A	18	17	0.37

Unscaled Zero Point Vibrational Energy (zpe) 32057.5 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 30496.3 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 MP2/3-21G*

A	B	C
0.11221	0.05854	0.04727

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.062	0.150	0.833
C2	0.905	1.268	0.347
C3	2.007	0.513	-0.480
C4	1.487	-0.948	-0.584
N5	0.712	-1.101	0.679
C6	-1.352	0.187	0.001
O7	-1.895	1.202	-0.439
O8	-1.849	-1.093	-0.160
H9	-0.356	0.299	1.882
H10	1.344	1.781	1.207
H11	0.359	2.003	-0.249
H12	2.958	0.530	0.058
H13	2.159	0.960	-1.466
H14	2.296	-1.683	-0.641
H15	0.862	-1.054	-1.491
H16	0.127	-1.937	0.712
H17	-2.699	-1.073	-0.667

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5560	2.4765	2.3691	1.4786	1.5355	2.4671	2.3925	1.0997	2.1858	2.1870	3.1411	3.2978	3.3301	2.7747	2.0988	3.2707
C2	1.5560		1.5707	2.4732	2.3994	2.5263	2.9095	3.6628	2.2103	1.0931	1.0931	2.2008	2.2263	3.4085	2.9609	3.3180	4.4157
C3	2.4765	1.5707		1.5540	2.3711	3.4080	3.9622	4.1885	3.3476	2.2120	2.2337	1.0933	1.0937	2.2207	2.1869	3.3095	4.9690
C4	2.3691	2.4732	1.5540		1.4902	3.1130	4.0105	3.3659	3.3218	3.2677	3.1776	2.1819	2.2069	1.0943	1.1057	2.1229	4.1888
N5	1.4786	2.3994	2.3711	1.4902		2.5259	3.6542	2.6952	2.1321	2.9971	3.2591	2.8442	3.3082	2.1425	2.1756	1.0212	3.6673
C6	1.5355	2.5263	3.4080	3.1130	2.5259		1.2324	1.3829	2.1310	3.3559	2.5075	4.3241	3.8828	4.1493	2.9438	2.6844	1.9618
O7	2.4671	2.9095	3.9622	4.0105	3.6542	1.2324		2.3126	2.9277	3.6792	2.4000	4.9249	4.1894	5.0922	3.7143	3.9076	2.4238
O8	2.3925	3.6628	4.1885	3.3659	2.6952	1.3829	2.3126		2.8868	4.5082	3.8041	5.0783	4.6888	4.2140	3.0202	2.3189	0.9897
H9	1.0997	2.2103	3.3476	3.3218	2.1321	2.1310	2.9277	2.8868		2.3547	2.8208	3.7905	4.2397	4.1624	3.8321	2.5693	3.7233
H10	2.1858	1.0931	2.2120	3.2677	2.9971	3.3559	3.6792	4.5082	2.3547		1.7714	2.3437	2.9129	4.0399	3.9423	3.9435	5.2917
H11	2.1870	1.0931	2.2337	3.1776	3.2591	2.5075	2.4000	3.8041	2.8208	1.7714		3.0036	2.4108	4.1828	3.3375	4.0625	4.3579
H12	3.1411	2.2008	1.0933	2.1819	2.8442	4.3241	4.9249	5.0783	3.7905	2.3437	3.0036		1.7738	2.4131	3.0489	3.8115	5.9244
H13	3.2978	2.2263	1.0937	2.2069	3.3082	3.8828	4.1894	4.6888	4.2397	2.9129	2.4108	1.7738		2.7723	2.3949	4.1552	5.3268
H14	3.3301	3.4085	2.2207	1.0943	2.1425	4.1493	5.0922	4.2140	4.1624	4.0399	4.1828	2.4131	2.7723		1.7815	2.5685	5.0322
H15	2.7747	2.9609	2.1869	1.1057	2.1756	2.9438	3.7143	3.0202	3.8321	3.9423	3.3375	3.0489	2.3949	1.7815		2.4842	3.6556
H16	2.0988	3.3180	3.3095	2.1229	1.0212	2.6844	3.9076	2.3189	2.5693	3.9435	4.0625	3.8115	4.1552	2.5685	2.4842		3.2609
H17	3.2707	4.4157	4.9690	4.1888	3.6673	1.9618	2.4238	0.9897	3.7233	5.2917	4.3579	5.9244	5.3268	5.0322	3.6556	3.2609

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.754	C1	C2	H10	109.974
C1	C2	H11	110.068	C1	N5	C4	105.879
C1	N5	H16	112.919	C1	C6	O7	125.737
C1	C6	O8	110.017	C2	C1	N5	104.471
C2	C1	C6	109.604	C2	C1	H9	111.517
C2	C3	C4	104.654	C2	C3	H12	110.114
C2	C3	H13	112.110	C3	C2	H10	111.015
C3	C2	H11	112.747	C3	C4	N5	102.303
C3	C4	H14	112.816	C3	C4	H15	109.465
C4	C3	H12	109.789	C4	C3	H13	111.748
C4	N5	H16	114.112	N5	C1	C6	113.851
N5	C1	H9	110.714	N5	C4	H14	111.061
N5	C4	H15	113.051	C6	C1	H9	106.770
C6	O8	H17	110.458	O7	C6	O8	124.225
H10	C2	H11	108.253	H12	C3	H13	108.392
H14	C4	H15	108.146

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)