CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-400.059166
Energy at 298.15K	-400.071704
HF Energy	-398.791264
Nuclear repulsion energy	398.455031

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 MP3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3891	3621	81.15
2	A	3662	3407	8.11
3	A	3235	3010	16.36
4	A	3209	2986	17.48
5	A	3191	2969	28.85
6	A	3178	2957	30.92
7	A	3158	2939	24.56
8	A	3139	2921	16.24
9	A	3051	2839	67.72
10	A	1890	1759	277.00
11	A	1583	1473	0.27
12	A	1563	1454	5.27
13	A	1540	1433	0.36
14	A	1494	1391	24.48
15	A	1422	1323	22.90
16	A	1411	1313	13.50
17	A	1370	1275	4.25
18	A	1363	1268	4.56
19	A	1358	1263	21.82
20	A	1301	1211	10.31
21	A	1288	1198	0.41
22	A	1257	1169	13.29
23	A	1237	1151	6.28
24	A	1206	1123	255.62
25	A	1179	1097	14.56
26	A	1138	1059	1.46
27	A	1111	1034	6.60
28	A	1021	950	4.14
29	A	996	926	10.28
30	A	960	893	4.22
31	A	939	874	7.01
32	A	923	859	69.12
33	A	872	812	12.95
34	A	801	745	8.51
35	A	776	722	34.39
36	A	681	634	73.07
37	A	635	591	75.68
38	A	604	562	32.76
39	A	528	492	18.85
40	A	498	463	27.47
41	A	366	340	2.64
42	A	271	252	2.44
43	A	175	163	0.60
44	A	50	47	0.41
45	A	33	31	1.71

Unscaled Zero Point Vibrational Energy (zpe) 32775.9 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 30497.9 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 MP3/6-31+G**

A	B	C
0.11730	0.05816	0.04725

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.145	0.802
C2	0.920	1.251	0.335
C3	2.011	0.499	-0.472
C4	1.485	-0.939	-0.572
N5	0.727	-1.080	0.673
C6	-1.355	0.175	-0.005
O7	-1.895	1.174	-0.418
O8	-1.882	-1.062	-0.158
H9	-0.360	0.291	1.841
H10	1.347	1.757	1.198
H11	0.393	1.994	-0.259
H12	2.956	0.509	0.068
H13	2.178	0.943	-1.452
H14	2.280	-1.682	-0.622
H15	0.857	-1.054	-1.468
H16	0.150	-1.909	0.696
H17	-2.720	-0.967	-0.628

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5443	2.4503	2.3299	1.4577	1.5336	2.4384	2.3938	1.0936	2.1702	2.1776	3.1178	3.2701	3.2872	2.7240	2.0673	3.2250
C2	1.5443		1.5509	2.4368	2.3631	2.5396	2.9149	3.6666	2.1977	1.0878	1.0874	2.1835	2.2071	3.3713	2.9265	3.2726	4.3694
C3	2.4503	1.5509		1.5348	2.3353	3.4134	3.9640	4.2061	3.3193	2.1931	2.2130	1.0889	1.0888	2.2029	2.1757	3.2602	4.9549
C4	2.3299	2.4368	1.5348		1.4646	3.1029	3.9895	3.3948	3.2780	3.2279	3.1459	2.1615	2.1905	1.0889	1.1000	2.0815	4.2054
N5	1.4577	2.3631	2.3353	1.4646		2.5237	3.6260	2.7382	2.1043	2.9507	3.2296	2.8039	3.2735	2.1098	2.1454	1.0107	3.6859
C6	1.5336	2.5396	3.4134	3.1029	2.5237		1.2089	1.3531	2.1009	3.3545	2.5359	4.3249	3.8948	4.1279	2.9228	2.6643	1.8848
O7	2.4384	2.9149	3.9640	3.9895	3.6260	1.2089		2.2519	2.8706	3.6691	2.4357	4.9207	4.2090	5.0626	3.6935	3.8641	2.3039
O8	2.3938	3.6666	4.2061	3.3948	2.7382	1.3531	2.2519		2.8538	4.4958	3.8117	5.0922	4.7101	4.2334	3.0368	2.3610	0.9656
H9	1.0936	2.1977	3.3193	3.2780	2.1043	2.1009	2.8706	2.8538		2.3404	2.8066	3.7674	4.2093	4.1151	3.7743	2.5327	3.6397
H10	2.1702	1.0878	2.1931	3.2279	2.9507	3.3545	3.6691	4.4958	2.3404		1.7572	2.3284	2.8939	4.0007	3.9044	3.8890	5.2240
H11	2.1776	1.0874	2.2130	3.1459	3.2296	2.5359	2.4357	3.8117	2.8066	1.7572		2.9802	2.3912	4.1481	3.3118	4.0259	4.3119
H12	3.1178	2.1835	1.0889	2.1615	2.8039	4.3249	4.9207	5.0922	3.7674	2.3284	2.9802		1.7616	2.3949	3.0344	3.7578	5.9060
H13	3.2701	2.2071	1.0888	2.1905	3.2735	3.8948	4.2090	4.7101	4.2093	2.8939	2.3912	1.7616		2.7549	2.3941	4.1069	5.3216
H14	3.2872	3.3713	2.2029	1.0889	2.1098	4.1279	5.0626	4.2334	4.1151	4.0007	4.1481	2.3949	2.7549		1.7703	2.5154	5.0506
H15	2.7240	2.9265	2.1757	1.1000	2.1454	2.9228	3.6935	3.0368	3.7743	3.9044	3.3118	3.0344	2.3941	1.7703		2.4326	3.6756
H16	2.0673	3.2726	3.2602	2.0815	1.0107	2.6643	3.8641	2.3610	2.5327	3.8890	4.0259	3.7578	4.1069	2.5154	2.4326		3.2979
H17	3.2250	4.3694	4.9549	4.2054	3.6859	1.8848	2.3039	0.9656	3.6397	5.2240	4.3119	5.9060	5.3216	5.0506	3.6756	3.2979

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.674	C1	C2	H10	109.862
C1	C2	H11	110.469	C1	N5	C4	105.739
C1	N5	H16	112.491	C1	C6	O7	125.109
C1	C6	O8	111.892	C2	C1	N5	103.804
C2	C1	C6	111.196	C2	C1	H9	111.703
C2	C3	C4	104.312	C2	C3	H12	110.384
C2	C3	H13	112.283	C3	C2	H10	111.212
C3	C2	H11	112.846	C3	C4	N5	102.236
C3	C4	H14	113.100	C3	C4	H15	110.235
C4	C3	H12	109.775	C4	C3	H13	112.092
C4	N5	H16	113.198	N5	C1	C6	115.038
N5	C1	H9	110.318	N5	C4	H14	110.568
N5	C4	H15	112.781	C6	C1	H9	104.964
C6	O8	H17	107.581	O7	C6	O8	122.930
H10	C2	H11	107.771	H12	C3	H13	107.980
H14	C4	H15	107.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP3/6-31+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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)