CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-399.256647
Energy at 298.15K	-399.269215
HF Energy	-398.577092
Nuclear repulsion energy	393.854382

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3814	3577	65.42
2	A	3721	3490	10.57
3	A	3232	3031	22.81
4	A	3204	3005	25.11
5	A	3194	2995	25.34
6	A	3180	2982	34.01
7	A	3156	2960	22.82
8	A	3141	2946	16.66
9	A	3046	2857	77.08
10	A	1826	1713	222.66
11	A	1637	1535	2.08
12	A	1623	1522	7.05
13	A	1603	1503	1.72
14	A	1559	1462	20.54
15	A	1463	1372	11.42
16	A	1450	1360	10.29
17	A	1439	1349	0.70
18	A	1419	1331	8.98
19	A	1406	1319	32.47
20	A	1346	1262	4.49
21	A	1322	1239	2.20
22	A	1296	1215	9.79
23	A	1275	1195	6.61
24	A	1219	1143	26.40
25	A	1195	1121	231.90
26	A	1186	1113	24.05
27	A	1138	1067	36.17
28	A	1037	973	9.53
29	A	1012	949	13.07
30	A	979	918	2.18
31	A	952	892	5.36
32	A	915	858	17.15
33	A	863	810	59.16
34	A	834	782	2.64
35	A	750	703	63.44
36	A	685	643	102.65
37	A	648	607	152.01
38	A	603	566	52.79
39	A	542	509	24.06
40	A	498	467	33.77
41	A	356	334	4.35
42	A	275	258	2.96
43	A	180	169	0.78
44	A	41	39	1.66
45	A	26	25	0.44

Unscaled Zero Point Vibrational Energy (zpe) 33142.1 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 31080.6 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 CISD/6-31G

A	B	C
0.12038	0.05513	0.04435

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

Geometric Data calculated at CISD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.062	0.155	0.803
C2	0.918	1.261	0.326
C3	2.033	0.505	-0.463
C4	1.532	-0.952	-0.559
N5	0.709	-1.087	0.660
C6	-1.363	0.181	-0.003
O7	-1.916	1.188	-0.424
O8	-1.905	-1.071	-0.162
H9	-0.360	0.304	1.846
H10	1.338	1.780	1.188
H11	0.399	2.002	-0.281
H12	2.970	0.535	0.096
H13	2.218	0.942	-1.445
H14	2.343	-1.681	-0.568
H15	0.945	-1.093	-1.480
H16	0.155	-1.931	0.717
H17	-2.755	-1.080	-0.631

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5530	2.4726	2.3709	1.4682	1.5313	2.4525	2.4151	1.0947	2.1786	2.1908	3.1364	3.2970	3.3213	2.7901	2.0985	3.2915
C2	1.5530		1.5613	2.4616	2.3813	2.5456	2.9328	3.6944	2.2046	1.0897	1.0892	2.1889	2.2198	3.3891	2.9675	3.3051	4.4592
C3	2.4726	1.5613		1.5440	2.3562	3.4429	4.0083	4.2529	3.3315	2.1983	2.2237	1.0908	1.0910	2.2105	2.1851	3.2944	5.0463
C4	2.3709	2.4616	1.5440		1.4777	3.1586	4.0609	3.4623	3.3080	3.2483	3.1762	2.1697	2.2009	1.0900	1.1018	2.1173	4.2895
N5	1.4682	2.3813	2.3562	1.4777		2.5178	3.6390	2.7398	2.1174	2.9821	3.2441	2.8401	3.2908	2.1290	2.1537	1.0104	3.6962
C6	1.5313	2.5456	3.4429	3.1586	2.5178		1.2240	1.3735	2.1068	3.3569	2.5493	4.3489	3.9348	4.1856	3.0220	2.6987	1.9797
O7	2.4525	2.9328	4.0083	4.0609	3.6390	1.2240		2.2747	2.8906	3.6792	2.4582	4.9571	4.2651	5.1372	3.8085	3.9143	2.4265
O8	2.4151	3.6944	4.2529	3.4623	2.7398	1.3735	2.2747		2.8823	4.5238	3.8428	5.1395	4.7643	4.3105	3.1403	2.3993	0.9708
H9	1.0947	2.2046	3.3315	3.3080	2.1174	2.1068	2.8906	2.8823		2.3439	2.8252	3.7695	4.2288	4.1321	3.8365	2.5561	3.7125
H10	2.1786	1.0897	2.1983	3.2483	2.9821	3.3569	3.6792	4.5238	2.3439		1.7571	2.3253	2.8995	4.0088	3.9402	3.9226	5.3133
H11	2.1908	1.0892	2.2237	3.1762	3.2441	2.5493	2.4582	3.8428	2.8252	1.7571		2.9840	2.4054	4.1743	3.3639	4.0647	4.4230
H12	3.1364	2.1889	1.0908	2.1697	2.8401	4.3489	4.9571	5.1395	3.7695	2.3253	2.9840		1.7622	2.3970	3.0390	3.7935	5.9924
H13	3.2970	2.2198	1.0910	2.2009	3.2908	3.9348	4.2651	4.7643	4.2288	2.8995	2.4054	1.7622		2.7689	2.4008	4.1454	5.4290
H14	3.3213	3.3891	2.2105	1.0900	2.1290	4.1856	5.1372	4.3105	4.1321	4.0088	4.1743	2.3970	2.7689		1.7696	2.5494	5.1331
H15	2.7901	2.9675	2.1851	1.1018	2.1537	3.0220	3.8085	3.1403	3.8365	3.9402	3.3639	3.0390	2.4008	1.7696		2.4810	3.7958
H16	2.0985	3.3051	3.2944	2.1173	1.0104	2.6987	3.9143	2.3993	2.5561	3.9226	4.0647	3.7935	4.1454	2.5494	2.4810		3.3184
H17	3.2915	4.4592	5.0463	4.2895	3.6962	1.9797	2.4265	0.9708	3.7125	5.3133	4.4230	5.9924	5.4290	5.1331	3.7958	3.3184

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.116	C1	C2	H10	109.807
C1	C2	H11	110.800	C1	N5	C4	107.184
C1	N5	H16	114.430	C1	C6	O7	125.400
C1	C6	O8	112.379	C2	C1	N5	104.001
C2	C1	C6	111.241	C2	C1	H9	111.569
C2	C3	C4	104.879	C2	C3	H12	109.979
C2	C3	H13	112.425	C3	C2	H10	110.784
C3	C2	H11	112.853	C3	C4	N5	102.459
C3	C4	H14	112.984	C3	C4	H15	110.237
C4	C3	H12	109.667	C4	C3	H13	112.141
C4	N5	H16	115.352	N5	C1	C6	114.136
N5	C1	H9	110.567	N5	C4	H14	111.122
N5	C4	H15	112.400	C6	C1	H9	105.485
C6	O8	H17	114.133	O7	C6	O8	122.154
H10	C2	H11	107.490	H12	C3	H13	107.735
H14	C4	H15	107.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CISD/6-31G

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: CISD/6-31G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)