CCCBDB calculation results Page

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

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-400.228488
Energy at 298.15K	-400.241002
HF Energy	-398.898777
Nuclear repulsion energy	401.433632

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 CCD/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3847	3647	70.73
2	A	3598	3411	4.98
3	A	3185	3020	16.23
4	A	3157	2993	27.43
5	A	3131	2968	26.95
6	A	3124	2962	26.52
7	A	3109	2947	31.60
8	A	3106	2945	12.65
9	A	3018	2862	60.28
10	A	1884	1786	240.58
11	A	1568	1486	0.29
12	A	1537	1457	5.06
13	A	1516	1437	0.90
14	A	1486	1408	17.59
15	A	1425	1351	18.52
16	A	1413	1339	15.68
17	A	1365	1294	0.47
18	A	1355	1284	5.56
19	A	1346	1276	3.32
20	A	1318	1249	13.33
21	A	1272	1206	6.51
22	A	1261	1196	13.49
23	A	1238	1174	4.81
24	A	1196	1134	262.74
25	A	1165	1104	12.22
26	A	1129	1071	6.31
27	A	1103	1046	9.89
28	A	1010	958	5.74
29	A	986	935	9.89
30	A	960	910	7.73
31	A	933	884	6.94
32	A	912	865	50.28
33	A	870	824	15.73
34	A	814	772	21.62
35	A	760	721	25.70
36	A	693	657	20.10
37	A	640	607	80.87
38	A	600	569	44.89
39	A	551	522	37.98
40	A	464	440	15.36
41	A	362	343	3.56
42	A	270	256	1.31
43	A	139	132	1.11
44	A	70	66	0.16
45	A	30	28	1.20

Unscaled Zero Point Vibrational Energy (zpe) 32456.8 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 30769.0 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 CCD/TZVP

A	B	C
0.11329	0.06073	0.05059

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

Geometric Data calculated at CCD/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.145	0.808
C2	0.925	1.246	0.341
C3	1.999	0.492	-0.481
C4	1.463	-0.941	-0.576
N5	0.723	-1.081	0.676
C6	-1.351	0.179	0.000
O7	-1.875	1.173	-0.423
O8	-1.876	-1.053	-0.156
H9	-0.355	0.294	1.848
H10	1.367	1.743	1.204
H11	0.400	1.998	-0.245
H12	2.953	0.497	0.046
H13	2.153	0.937	-1.465
H14	2.257	-1.686	-0.641
H15	0.820	-1.047	-1.463
H16	0.139	-1.905	0.700
H17	-2.704	-0.946	-0.638

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5422	2.4445	2.3196	1.4544	1.5319	2.4301	2.3878	1.0943	2.1718	2.1780	3.1175	3.2618	3.2816	2.7083	2.0613	3.2140
C2	1.5422		1.5486	2.4319	2.3594	2.5361	2.9032	3.6575	2.1938	1.0893	1.0885	2.1827	2.2058	3.3673	2.9202	3.2673	4.3512
C3	2.4445	1.5486		1.5329	2.3328	3.3983	3.9334	4.1841	3.3170	2.1918	2.2090	1.0905	1.0903	2.1998	2.1736	3.2559	4.9203
C4	2.3196	2.4319	1.5329		1.4614	3.0832	3.9542	3.3674	3.2718	3.2221	3.1431	2.1616	2.1890	1.0905	1.1014	2.0763	4.1680
N5	1.4544	2.3594	2.3328	1.4614		2.5187	3.6105	2.7289	2.1032	2.9442	3.2299	2.8036	3.2710	2.1105	2.1422	1.0104	3.6729
C6	1.5319	2.5361	3.3983	3.0832	2.5187		1.2005	1.3490	2.1018	3.3584	2.5362	4.3159	3.8722	4.1116	2.8914	2.6556	1.8724
O7	2.4301	2.9032	3.9334	3.9542	3.6105	1.2005		2.2419	2.8707	3.6719	2.4265	4.8980	4.1668	5.0292	3.6434	3.8457	2.2851
O8	2.3878	3.6575	4.1841	3.3674	2.7289	1.3490	2.2419		2.8538	4.4928	3.8076	5.0758	4.6799	4.2087	2.9962	2.3488	0.9644
H9	1.0943	2.1938	3.3170	3.2718	2.1032	2.1018	2.8707	2.8538		2.3408	2.8022	3.7725	4.2040	4.1152	3.7608	2.5292	3.6382
H10	2.1718	1.0893	2.1918	3.2221	2.9442	3.3584	3.6719	4.4928	2.3408		1.7603	2.3265	2.8966	3.9948	3.8989	3.8823	5.2151
H11	2.1780	1.0885	2.2090	3.1431	3.2299	2.5362	2.4265	3.8076	2.8022	1.7603		2.9765	2.3848	4.1450	3.3071	4.0243	4.2961
H12	3.1175	2.1827	1.0905	2.1616	2.8036	4.3159	4.8980	5.0758	3.7725	2.3265	2.9765		1.7655	2.3922	3.0351	3.7572	5.8784
H13	3.2618	2.2058	1.0903	2.1890	3.2710	3.8722	4.1668	4.6799	4.2040	2.8966	2.3848	1.7655		2.7517	2.3901	4.1009	5.2741
H14	3.2816	3.3673	2.1998	1.0905	2.1105	4.1116	5.0292	4.2087	4.1152	3.9948	4.1450	2.3922	2.7517		1.7745	2.5160	5.0158
H15	2.7083	2.9202	2.1736	1.1014	2.1422	2.8914	3.6434	2.9962	3.7608	3.8989	3.3071	3.0351	2.3901	1.7745		2.4247	3.6210
H16	2.0613	3.2673	3.2559	2.0763	1.0104	2.6556	3.8457	2.3488	2.5292	3.8823	4.0243	3.7572	4.1009	2.5160	2.4247		3.2853
H17	3.2140	4.3512	4.9203	4.1680	3.6729	1.8724	2.2851	0.9644	3.6382	5.2151	4.2961	5.8784	5.2741	5.0158	3.6210	3.2853

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.538	C1	C2	H10	110.047
C1	C2	H11	110.588	C1	N5	C4	105.413
C1	N5	H16	112.244	C1	C6	O7	125.149
C1	C6	O8	111.799	C2	C1	N5	103.840
C2	C1	C6	111.168	C2	C1	H9	111.501
C2	C3	C4	104.222	C2	C3	H12	110.397
C2	C3	H13	112.251	C3	C2	H10	111.183
C3	C2	H11	112.625	C3	C4	N5	102.329
C3	C4	H14	112.885	C3	C4	H15	110.120
C4	C3	H12	109.824	C4	C3	H13	112.015
C4	N5	H16	113.008	N5	C1	C6	114.981
N5	C1	H9	110.423	N5	C4	H14	110.752
N5	C4	H15	112.660	C6	C1	H9	105.095
C6	O8	H17	106.893	O7	C6	O8	123.030
H10	C2	H11	107.858	H12	C3	H13	108.111
H14	C4	H15	108.105

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CCD/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: CCD/TZVP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)