CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-397.351077
Energy at 298.15K	-397.363510
HF Energy	-396.535022
Nuclear repulsion energy	394.685227

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=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3505	3322	23.44
2	A	3463	3283	3.54
3	A	3196	3029	16.61
4	A	3173	3008	8.31
5	A	3149	2986	23.42
6	A	3136	2973	22.81
7	A	3122	2960	15.63
8	A	3110	2949	9.46
9	A	3014	2858	53.95
10	A	1728	1638	100.42
11	A	1611	1527	2.71
12	A	1598	1514	11.01
13	A	1578	1496	1.35
14	A	1484	1406	11.17
15	A	1404	1331	10.77
16	A	1395	1323	4.95
17	A	1384	1312	6.05
18	A	1374	1302	6.24
19	A	1358	1288	16.24
20	A	1310	1242	2.45
21	A	1273	1207	5.77
22	A	1245	1180	8.40
23	A	1232	1168	0.14
24	A	1153	1093	5.28
25	A	1117	1059	36.06
26	A	1090	1034	152.12
27	A	1079	1023	91.28
28	A	1018	965	25.48
29	A	955	905	9.04
30	A	924	876	0.34
31	A	898	851	6.67
32	A	886	840	31.82
33	A	854	809	21.90
34	A	786	745	12.72
35	A	726	689	36.51
36	A	663	628	91.82
37	A	622	589	84.69
38	A	587	557	34.16
39	A	521	494	15.72
40	A	488	463	38.46
41	A	366	347	3.75
42	A	280	265	2.51
43	A	185	176	0.73
44	A	70	66	0.50
45	A	17	16	0.37

Unscaled Zero Point Vibrational Energy (zpe) 32062.9 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 30395.6 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=FULL/3-21G*

A	B	C
0.11229	0.05854	0.04728

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

Geometric Data calculated at MP2=FULL/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	1.267	0.347
C3	2.006	0.512	-0.480
C4	1.486	-0.948	-0.584
N5	0.712	-1.101	0.679
C6	-1.351	0.187	0.001
O7	-1.894	1.202	-0.440
O8	-1.848	-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	0.529	0.057
H13	2.159	0.959	-1.466
H14	2.295	-1.683	-0.641
H15	0.862	-1.053	-1.490
H16	0.127	-1.937	0.712
H17	-2.698	-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		1.5557	2.4760	2.3686	1.4784	1.5351	2.4668	2.3921	1.0995	2.1855	2.1866	3.1405	3.2972	3.3296	2.7741	2.0986	3.2703
C2	1.5557		1.5704	2.4728	2.3991	2.5256	2.9088	3.6621	2.2100	1.0929	1.0929	2.2005	2.2259	3.4080	2.9603	3.3176	4.4149
C3	2.4760	1.5704		1.5537	2.3707	3.4070	3.9610	4.1874	3.3471	2.2117	2.2333	1.0932	1.0936	2.2203	2.1865	3.3091	4.9678
C4	2.3686	2.4728	1.5537		1.4899	3.1119	4.0093	3.3647	3.3213	3.2672	3.1770	2.1816	2.2066	1.0942	1.1055	2.1227	4.1875
N5	1.4784	2.3991	2.3707	1.4899		2.5251	3.6534	2.6944	2.1319	2.9967	3.2586	2.8438	3.3077	2.1422	2.1753	1.0211	3.6664
C6	1.5351	2.5256	3.4070	3.1119	2.5251		1.2323	1.3828	2.1308	3.3553	2.5068	4.3229	3.8816	4.1480	2.9425	2.6838	1.9618
O7	2.4668	2.9088	3.9610	4.0093	3.6534	1.2323		2.3125	2.9274	3.6786	2.3991	4.9237	4.1880	5.0908	3.7128	3.9069	2.4236
O8	2.3921	3.6621	4.1874	3.3647	2.6944	1.3828	2.3125		2.8865	4.5075	3.8033	5.0771	4.6876	4.2127	3.0189	2.3181	0.9897
H9	1.0995	2.2100	3.3471	3.3213	2.1319	2.1308	2.9274	2.8865		2.3544	2.8203	3.7900	4.2390	4.1619	3.8314	2.5690	3.7230
H10	2.1855	1.0929	2.2117	3.2672	2.9967	3.3553	3.6786	4.5075	2.3544		1.7713	2.3434	2.9124	4.0394	3.9416	3.9430	5.2909
H11	2.1866	1.0929	2.2333	3.1770	3.2586	2.5068	2.3991	3.8033	2.8203	1.7713		3.0032	2.4103	4.1821	3.3367	4.0619	4.3571
H12	3.1405	2.2005	1.0932	2.1816	2.8438	4.3229	4.9237	5.0771	3.7900	2.3434	3.0032		1.7736	2.4127	3.0484	3.8110	5.9231
H13	3.2972	2.2259	1.0936	2.2066	3.3077	3.8816	4.1880	4.6876	4.2390	2.9124	2.4103	1.7736		2.7719	2.3944	4.1546	5.3254
H14	3.3296	3.4080	2.2203	1.0942	2.1422	4.1480	5.0908	4.2127	4.1619	4.0394	4.1821	2.4127	2.7719		1.7813	2.5682	5.0306
H15	2.7741	2.9603	2.1865	1.1055	2.1753	2.9425	3.7128	3.0189	3.8314	3.9416	3.3367	3.0484	2.3944	1.7813		2.4839	3.6540
H16	2.0986	3.3176	3.3091	2.1227	1.0211	2.6838	3.9069	2.3181	2.5690	3.9430	4.0619	3.8110	4.1546	2.5682	2.4839		3.2601
H17	3.2703	4.4149	4.9678	4.1875	3.6664	1.9618	2.4236	0.9897	3.7230	5.2909	4.3571	5.9231	5.3254	5.0306	3.6540	3.2601

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.752	C1	C2	H10	109.977
C1	C2	H11	110.066	C1	N5	C4	105.875
C1	N5	H16	112.920	C1	C6	O7	125.736
C1	C6	O8	110.019	C2	C1	N5	104.476
C2	C1	C6	109.593	C2	C1	H9	111.520
C2	C3	C4	104.654	C2	C3	H12	110.116
C2	C3	H13	112.108	C3	C2	H10	111.016
C3	C2	H11	112.744	C3	C4	N5	102.304
C3	C4	H14	112.817	C3	C4	H15	109.461
C4	C3	H12	109.788	C4	C3	H13	111.747
C4	N5	H16	114.117	N5	C1	C6	113.834
N5	C1	H9	110.722	N5	C4	H14	111.063
N5	C4	H15	113.049	C6	C1	H9	106.781
C6	O8	H17	110.464	O7	C6	O8	124.224
H10	C2	H11	108.255	H12	C3	H13	108.394
H14	C4	H15	108.148

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2=FULL/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=FULL/3-21G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)