CCCBDB calculation results Page

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

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-399.974838
Energy at 298.15K	-399.987377
HF Energy	-398.758746
Nuclear repulsion energy	398.184861

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3713	3506	64.91
2	A	3547	3350	3.67
3	A	3171	2995	15.14
4	A	3143	2968	19.58
5	A	3123	2949	29.16
6	A	3117	2943	30.98
7	A	3098	2925	20.18
8	A	3075	2904	16.31
9	A	2993	2826	59.95
10	A	1878	1774	216.85
11	A	1582	1494	0.81
12	A	1564	1477	5.51
13	A	1543	1457	0.52
14	A	1492	1409	23.47
15	A	1424	1345	23.28
16	A	1411	1332	6.14
17	A	1369	1293	5.56
18	A	1367	1291	13.75
19	A	1359	1283	2.75
20	A	1301	1229	9.59
21	A	1289	1217	1.08
22	A	1258	1188	13.54
23	A	1239	1170	14.45
24	A	1210	1142	239.40
25	A	1181	1115	14.52
26	A	1140	1076	2.56
27	A	1113	1051	6.92
28	A	1026	969	9.05
29	A	995	940	9.32
30	A	961	907	4.85
31	A	943	891	22.72
32	A	931	879	56.46
33	A	872	824	13.22
34	A	803	758	6.57
35	A	773	730	33.05
36	A	691	653	103.89
37	A	639	603	53.98
38	A	605	571	24.71
39	A	521	492	15.69
40	A	506	478	29.97
41	A	368	348	2.21
42	A	273	257	2.72
43	A	181	171	0.65
44	A	52	49	0.16
45	A	37	35	1.43

Unscaled Zero Point Vibrational Energy (zpe) 32437.0 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 30630.3 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 CCSD/6-31G*

A	B	C
0.11672	0.05842	0.04733

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

Geometric Data calculated at CCSD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.149	0.807
C2	0.919	1.253	0.333
C3	2.004	0.499	-0.479
C4	1.474	-0.939	-0.574
N5	0.730	-1.076	0.681
C6	-1.352	0.175	-0.003
O7	-1.902	1.172	-0.419
O8	-1.865	-1.070	-0.158
H9	-0.355	0.298	1.854
H10	1.354	1.766	1.197
H11	0.385	2.000	-0.262
H12	2.959	0.509	0.057
H13	2.168	0.943	-1.468
H14	2.274	-1.687	-0.629
H15	0.838	-1.056	-1.472
H16	0.144	-1.907	0.704
H17	-2.707	-0.967	-0.638

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5437	2.4485	2.3266	1.4576	1.5336	2.4446	2.3893	1.1009	2.1770	2.1817	3.1224	3.2748	3.2914	2.7273	2.0681	3.2235
C2	1.5437		1.5513	2.4369	2.3627	2.5363	2.9198	3.6586	2.2024	1.0949	1.0939	2.1896	2.2135	3.3777	2.9328	3.2755	4.3608
C3	2.4485	1.5513		1.5356	2.3342	3.4049	3.9634	4.1867	3.3242	2.1996	2.2185	1.0957	1.0959	2.2079	2.1825	3.2634	4.9358
C4	2.3266	2.4369	1.5356		1.4648	3.0908	3.9845	3.3667	3.2818	3.2356	3.1504	2.1684	2.1962	1.0964	1.1070	2.0829	4.1812
N5	1.4576	2.3627	2.3342	1.4648		2.5231	3.6312	2.7264	2.1073	2.9554	3.2360	2.8059	3.2801	2.1147	2.1559	1.0175	3.6824
C6	1.5336	2.5363	3.4049	3.0908	2.5231		1.2121	1.3552	2.1115	3.3608	2.5333	4.3248	3.8891	4.1237	2.9109	2.6594	1.8820
O7	2.4446	2.9198	3.9634	3.9845	3.6312	1.2121		2.2577	2.8845	3.6824	2.4371	4.9288	4.2089	5.0650	3.6858	3.8634	2.2963
O8	2.3893	3.6586	4.1867	3.3667	2.7264	1.3552	2.2577		2.8630	4.4988	3.8079	5.0803	4.6934	4.2103	3.0056	2.3400	0.9749
H9	1.1009	2.2024	3.3242	3.2818	2.1073	2.1115	2.8845	2.8630		2.3475	2.8153	3.7765	4.2211	4.1251	3.7848	2.5366	3.6524
H10	2.1770	1.0949	2.1996	3.2356	2.9554	3.3608	3.6824	4.4988	2.3475		1.7667	2.3361	2.9053	4.0133	3.9190	3.8993	5.2275
H11	2.1817	1.0939	2.2185	3.1504	3.2360	2.5333	2.4371	3.8079	2.8153	1.7667		2.9919	2.3981	4.1595	3.3189	4.0326	4.3020
H12	3.1224	2.1896	1.0957	2.1684	2.8059	4.3248	4.9288	5.0803	3.7765	2.3361	2.9919		1.7714	2.4010	3.0476	3.7665	5.8962
H13	3.2748	2.2135	1.0959	2.1962	3.2801	3.8891	4.2089	4.6934	4.2211	2.9053	2.3981	1.7714		2.7627	2.4009	4.1154	5.3008
H14	3.2914	3.3777	2.2079	1.0964	2.1147	4.1237	5.0650	4.2103	4.1251	4.0133	4.1595	2.4010	2.7627		1.7804	2.5221	5.0322
H15	2.7273	2.9328	2.1825	1.1070	2.1559	2.9109	3.6858	3.0056	3.7848	3.9190	3.3189	3.0476	2.4009	1.7804		2.4377	3.6430
H16	2.0681	3.2755	3.2634	2.0829	1.0175	2.6594	3.8634	2.3400	2.5366	3.8993	4.0326	3.7665	4.1154	2.5221	2.4377		3.2877
H17	3.2235	4.3608	4.9358	4.1812	3.6824	1.8820	2.2963	0.9749	3.6524	5.2275	4.3020	5.8962	5.3008	5.0322	3.6430	3.2877

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.581	C1	C2	H10	110.026
C1	C2	H11	110.455	C1	N5	C4	105.523
C1	N5	H16	112.122	C1	C6	O7	125.430
C1	C6	O8	111.457	C2	C1	N5	103.820
C2	C1	C6	111.011	C2	C1	H9	111.682
C2	C3	C4	104.263	C2	C3	H12	110.441
C2	C3	H13	112.339	C3	C2	H10	111.279
C3	C2	H11	112.862	C3	C4	N5	102.124
C3	C4	H14	112.979	C3	C4	H15	110.305
C4	C3	H12	109.866	C4	C3	H13	112.066
C4	N5	H16	112.842	N5	C1	C6	115.000
N5	C1	H9	110.129	N5	C4	H14	110.485
N5	C4	H15	113.186	C6	C1	H9	105.361
C6	O8	H17	106.605	O7	C6	O8	123.055
H10	C2	H11	107.642	H12	C3	H13	107.860
H14	C4	H15	107.805

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CCSD/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: CCSD/6-31G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)