CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-401.045596
Energy at 298.15K	-401.058034
HF Energy	-400.502034
Nuclear repulsion energy	398.636677

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 B2PLYP=FULL/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3599	74.57
2	A	3565	3421	7.77
3	A	3153	3025	16.99
4	A	3126	2999	13.48
5	A	3108	2982	23.45
6	A	3103	2977	39.56
7	A	3084	2959	19.88
8	A	3056	2932	17.16
9	A	2968	2847	69.05
10	A	1792	1719	252.90
11	A	1543	1480	0.30
12	A	1527	1465	7.34
13	A	1509	1447	0.85
14	A	1459	1400	18.72
15	A	1379	1323	10.30
16	A	1368	1312	8.92
17	A	1347	1292	0.65
18	A	1333	1279	2.63
19	A	1328	1274	22.71
20	A	1274	1222	0.49
21	A	1258	1207	1.75
22	A	1226	1176	13.60
23	A	1217	1168	1.49
24	A	1155	1108	141.78
25	A	1145	1099	116.35
26	A	1117	1071	10.61
27	A	1083	1039	12.09
28	A	999	959	5.14
29	A	967	928	10.38
30	A	937	899	2.90
31	A	919	882	2.89
32	A	889	853	51.13
33	A	848	814	21.58
34	A	781	749	2.99
35	A	750	720	37.97
36	A	672	645	75.00
37	A	626	601	61.86
38	A	593	569	18.74
39	A	506	486	31.90
40	A	499	479	13.59
41	A	354	339	2.34
42	A	260	250	2.50
43	A	177	170	0.30
44	A	54	52	0.16
45	A	29	28	2.17

Unscaled Zero Point Vibrational Energy (zpe) 31915.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 30619.9 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 B2PLYP=FULL/aug-cc-pVTZ

A	B	C
0.11900	0.05780	0.04662

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.148	0.798
C2	0.913	1.252	0.326
C3	2.003	0.503	-0.477
C4	1.489	-0.936	-0.563
N5	0.730	-1.071	0.677
C6	-1.359	0.172	0.001
O7	-1.904	1.164	-0.410
O8	-1.867	-1.068	-0.166
H9	-0.356	0.300	1.836
H10	1.340	1.764	1.183
H11	0.381	1.986	-0.270
H12	2.948	0.524	0.059
H13	2.164	0.938	-1.460
H14	2.289	-1.672	-0.605
H15	0.865	-1.061	-1.459
H16	0.160	-1.903	0.707
H17	-2.703	-0.973	-0.639

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5395	2.4436	2.3241	1.4534	1.5308	2.4338	2.3877	1.0919	2.1675	2.1696	3.1124	3.2601	3.2803	2.7193	2.0637	3.2173
C2	1.5395		1.5472	2.4307	2.3561	2.5357	2.9129	3.6533	2.1890	1.0860	1.0854	2.1783	2.2030	3.3628	2.9217	3.2654	4.3537
C3	2.4436	1.5472		1.5300	2.3298	3.4113	3.9630	4.1876	3.3091	2.1872	2.2078	1.0872	1.0870	2.1971	2.1688	3.2537	4.9348
C4	2.3241	2.4307	1.5300		1.4603	3.1075	3.9934	3.3818	3.2688	3.2187	3.1392	2.1557	2.1841	1.0877	1.0988	2.0777	4.1936
N5	1.4534	2.3561	2.3298	1.4603		2.5231	3.6218	2.7303	2.0979	2.9439	3.2199	2.8010	3.2646	2.1061	2.1403	1.0092	3.6786
C6	1.5308	2.5357	3.4113	3.1075	2.5231		1.2042	1.3504	2.0945	3.3490	2.5282	4.3218	3.8893	4.1321	2.9322	2.6664	1.8783
O7	2.4338	2.9129	3.9630	3.9934	3.6218	1.2042		2.2453	2.8614	3.6642	2.4329	4.9171	4.2070	5.0657	3.7037	3.8617	2.2922
O8	2.3877	3.6533	4.1876	3.3818	2.7303	1.3504	2.2453		2.8564	4.4860	3.7937	5.0762	4.6840	4.2223	3.0224	2.3590	0.9660
H9	1.0919	2.1890	3.3091	3.2688	2.0979	2.0945	2.8614	2.8564		2.3337	2.7962	3.7580	4.1968	4.1038	3.7677	2.5282	3.6405
H10	2.1675	1.0860	2.1872	3.2187	2.9439	3.3490	3.6642	4.4860	2.3337		1.7550	2.3209	2.8886	3.9879	3.8968	3.8816	5.2115
H11	2.1696	1.0854	2.2078	3.1392	3.2199	2.5282	2.4329	3.7937	2.7962	1.7550		2.9731	2.3861	4.1397	3.3069	4.0164	4.2903
H12	3.1124	2.1783	1.0872	2.1557	2.8010	4.3218	4.9171	5.0762	3.7580	2.3209	2.9731		1.7592	2.3868	3.0258	3.7532	5.8881
H13	3.2601	2.2030	1.0870	2.1841	3.2646	3.8893	4.2070	4.6840	4.1968	2.8886	2.3861	1.7592		2.7489	2.3835	4.0966	5.2927
H14	3.2803	3.3628	2.1971	1.0877	2.1061	4.1321	5.0657	4.2223	4.1038	3.9879	4.1397	2.3868	2.7489		1.7689	2.5122	5.0415
H15	2.7193	2.9217	2.1688	1.0988	2.1403	2.9322	3.7037	3.0224	3.7677	3.8968	3.3069	3.0258	2.3835	1.7689		2.4287	3.6629
H16	2.0637	3.2654	3.2537	2.0777	1.0092	2.6664	3.8617	2.3590	2.5282	3.8816	4.0164	3.7532	4.0966	2.5122	2.4287		3.2977
H17	3.2173	4.3537	4.9348	4.1936	3.6786	1.8783	2.2922	0.9660	3.6405	5.2115	4.2903	5.8881	5.2927	5.0415	3.6629	3.2977

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.680	C1	C2	H10	110.085
C1	C2	H11	110.289	C1	N5	C4	105.810
C1	N5	H16	112.623	C1	C6	O7	125.282
C1	C6	O8	111.778	C2	C1	N5	103.817
C2	C1	C6	111.352	C2	C1	H9	111.448
C2	C3	C4	104.350	C2	C3	H12	110.339
C2	C3	H13	112.326	C3	C2	H10	111.117
C3	C2	H11	112.818	C3	C4	N5	102.335
C3	C4	H14	113.051	C3	C4	H15	110.095
C4	C3	H12	109.750	C4	C3	H13	112.029
C4	N5	H16	113.300	N5	C1	C6	115.427
N5	C1	H9	110.215	N5	C4	H14	110.645
N5	C4	H15	112.746	C6	C1	H9	104.751
C6	O8	H17	107.197	O7	C6	O8	122.919
H10	C2	H11	107.847	H12	C3	H13	108.027
H14	C4	H15	107.994

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)