CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-400.330998
Energy at 298.15K	-400.343495
HF Energy	-398.896726
Nuclear repulsion energy	402.667901

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3776	3597	74.80
2	A	3571	3402	6.32
3	A	3200	3048	15.47
4	A	3178	3028	14.33
5	A	3146	2997	25.52
6	A	3133	2985	23.83
7	A	3122	2974	28.57
8	A	3118	2971	8.77
9	A	3027	2884	59.22
10	A	1809	1724	197.11
11	A	1556	1482	0.56
12	A	1524	1452	7.15
13	A	1502	1431	1.91
14	A	1457	1388	13.72
15	A	1405	1338	15.99
16	A	1390	1324	17.28
17	A	1346	1282	0.13
18	A	1330	1267	1.24
19	A	1323	1260	11.49
20	A	1304	1243	7.78
21	A	1257	1197	2.30
22	A	1244	1185	13.80
23	A	1228	1170	3.60
24	A	1157	1102	238.10
25	A	1147	1093	27.21
26	A	1118	1065	16.25
27	A	1098	1046	13.57
28	A	1005	957	6.15
29	A	982	935	11.71
30	A	956	911	5.55
31	A	933	889	2.62
32	A	905	862	51.02
33	A	864	823	20.68
34	A	811	772	21.54
35	A	751	716	25.10
36	A	694	661	19.18
37	A	636	606	74.14
38	A	594	566	45.73
39	A	555	529	37.94
40	A	449	428	14.38
41	A	359	342	3.16
42	A	266	254	1.30
43	A	143	136	1.04
44	A	89	85	0.23
45	A	27	26	0.87

Unscaled Zero Point Vibrational Energy (zpe) 32241.4 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 30716.4 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/TZVP

A	B	C
0.11295	0.06153	0.05180

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.147	0.812
C2	0.918	1.246	0.338
C3	1.983	0.493	-0.488
C4	1.446	-0.935	-0.578
N5	0.727	-1.074	0.684
C6	-1.344	0.178	0.004
O7	-1.877	1.175	-0.420
O8	-1.847	-1.067	-0.160
H9	-0.349	0.300	1.852
H10	1.364	1.746	1.195
H11	0.386	1.992	-0.247
H12	2.940	0.495	0.031
H13	2.128	0.935	-1.472
H14	2.237	-1.681	-0.653
H15	0.792	-1.038	-1.456
H16	0.143	-1.900	0.716
H17	-2.677	-0.964	-0.649

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5368	2.4354	2.3095	1.4516	1.5284	2.4340	2.3792	1.0935	2.1663	2.1703	3.1070	3.2510	3.2718	2.6934	2.0581	3.2072
C2	1.5368		1.5441	2.4238	2.3526	2.5237	2.8972	3.6392	2.1889	1.0877	1.0875	2.1785	2.1995	3.3592	2.9074	3.2613	4.3337
C3	2.4354	1.5441		1.5282	2.3244	3.3785	3.9212	4.1488	3.3093	2.1879	2.2041	1.0887	1.0888	2.1941	2.1683	3.2495	4.8851
C4	2.3095	2.4238	1.5282		1.4585	3.0603	3.9404	3.3223	3.2638	3.2155	3.1309	2.1563	2.1826	1.0893	1.1003	2.0743	4.1236
N5	1.4516	2.3526	2.3244	1.4585		2.5138	3.6139	2.7091	2.1000	2.9356	3.2217	2.7899	3.2627	2.1056	2.1411	1.0123	3.6572
C6	1.5284	2.5237	3.3785	3.0603	2.5138		1.2078	1.3530	2.1018	3.3481	2.5191	4.2962	3.8485	4.0881	2.8592	2.6524	1.8728
O7	2.4340	2.8972	3.9212	3.9404	3.6139	1.2078		2.2579	2.8743	3.6659	2.4120	4.8862	4.1485	5.0140	3.6193	3.8507	2.2956
O8	2.3792	3.6392	4.1488	3.3223	2.7091	1.3530	2.2579		2.8566	4.4790	3.7882	5.0394	4.6405	4.1593	2.9400	2.3283	0.9685
H9	1.0935	2.1889	3.3093	3.2638	2.1000	2.1018	2.8743	2.8566		2.3361	2.7942	3.7645	4.1939	4.1090	3.7464	2.5238	3.6428
H10	2.1663	1.0877	2.1879	3.2155	2.9356	3.3481	3.6659	4.4790	2.3361		1.7597	2.3244	2.8903	3.9898	3.8871	3.8744	5.2031
H11	2.1703	1.0875	2.2041	3.1309	3.2217	2.5191	2.4120	3.7882	2.7942	1.7597		2.9736	2.3776	4.1326	3.2877	4.0162	4.2753
H12	3.1070	2.1785	1.0887	2.1563	2.7899	4.2962	4.8862	5.0394	3.7645	2.3244	2.9736		1.7644	2.3868	3.0301	3.7455	5.8431
H13	3.2510	2.1995	1.0888	2.1826	3.2627	3.8485	4.1485	4.6405	4.1939	2.8903	2.3776	1.7644		2.7433	2.3837	4.0946	5.2319
H14	3.2718	3.3592	2.1941	1.0893	2.1056	4.0881	5.0140	4.1593	4.1090	3.9898	4.1326	2.3868	2.7433		1.7741	2.5114	4.9657
H15	2.6934	2.9074	2.1683	1.1003	2.1411	2.8592	3.6193	2.9400	3.7464	3.8871	3.2877	3.0301	2.3837	1.7741		2.4252	3.5617
H16	2.0581	3.2613	3.2495	2.0743	1.0123	2.6524	3.8507	2.3283	2.5238	3.8744	4.0162	3.7455	4.0946	2.5114	2.4252		3.2695
H17	3.2072	4.3337	4.8851	4.1236	3.6572	1.8728	2.2956	0.9685	3.6428	5.2031	4.2753	5.8431	5.2319	4.9657	3.5617	3.2695

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.458	C1	C2	H10	110.080
C1	C2	H11	110.413	C1	N5	C4	105.051
C1	N5	H16	112.065	C1	C6	O7	125.221
C1	C6	O8	111.174	C2	C1	N5	103.820
C2	C1	C6	110.842	C2	C1	H9	111.535
C2	C3	C4	104.165	C2	C3	H12	110.481
C2	C3	H13	112.152	C3	C2	H10	111.286
C3	C2	H11	112.608	C3	C4	N5	102.176
C3	C4	H14	112.836	C3	C4	H15	110.096
C4	C3	H12	109.835	C4	C3	H13	111.932
C4	N5	H16	112.939	N5	C1	C6	115.014
N5	C1	H9	110.415	N5	C4	H14	110.638
N5	C4	H15	112.849	C6	C1	H9	105.372
C6	O8	H17	106.369	O7	C6	O8	123.594
H10	C2	H11	107.985	H12	C3	H13	108.249
H14	C4	H15	108.243

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2=FULL/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)