CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-400.690057
Energy at 298.15K	-400.702289
HF Energy	-400.690057
Nuclear repulsion energy	395.266335

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 PBEPBEultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3579	36.27
2	A	3463	3415	2.59
3	A	3084	3042	18.84
4	A	3063	3021	9.44
5	A	3033	2991	22.87
6	A	3026	2984	50.15
7	A	3013	2971	13.34
8	A	2963	2923	19.99
9	A	2871	2832	77.95
10	A	1781	1757	201.07
11	A	1485	1465	1.10
12	A	1470	1450	5.69
13	A	1450	1430	0.69
14	A	1401	1382	15.81
15	A	1328	1310	12.24
16	A	1321	1303	11.88
17	A	1291	1273	9.11
18	A	1281	1264	12.53
19	A	1272	1254	2.01
20	A	1218	1201	1.32
21	A	1204	1188	1.94
22	A	1174	1158	16.36
23	A	1167	1151	2.00
24	A	1122	1107	116.85
25	A	1111	1095	122.79
26	A	1074	1059	5.21
27	A	1053	1039	8.11
28	A	980	967	5.77
29	A	939	926	4.86
30	A	910	898	2.56
31	A	897	885	4.04
32	A	868	856	62.08
33	A	819	808	23.06
34	A	761	750	1.98
35	A	722	712	38.96
36	A	666	657	98.99
37	A	604	596	39.33
38	A	574	566	17.26
39	A	493	487	30.73
40	A	475	468	13.53
41	A	341	336	2.24
42	A	253	249	2.94
43	A	180	178	0.25
44	A	62	61	0.30
45	A	41	40	1.58

Unscaled Zero Point Vibrational Energy (zpe) 30965.4 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 30541.1 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 PBEPBEultrafine/6-31G**

A	B	C
0.11808	0.05667	0.04557

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.139	0.801
C2	0.911	1.260	0.332
C3	2.017	0.516	-0.474
C4	1.507	-0.935	-0.569
N5	0.743	-1.081	0.675
C6	-1.372	0.170	-0.002
O7	-1.925	1.175	-0.412
O8	-1.878	-1.083	-0.164
H9	-0.360	0.285	1.854
H10	1.338	1.782	1.200
H11	0.365	2.001	-0.267
H12	2.972	0.543	0.072
H13	2.184	0.960	-1.466
H14	2.322	-1.676	-0.613
H15	0.887	-1.061	-1.486
H16	0.166	-1.924	0.696
H17	-2.722	-0.975	-0.643

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5502	2.4586	2.3364	1.4617	1.5452	2.4603	2.3994	1.1070	2.1887	2.1871	3.1364	3.2881	3.3055	2.7478	2.0765	3.2338
C2	1.5502		1.5569	2.4463	2.3718	2.5517	2.9333	3.6756	2.2095	1.0992	1.0990	2.1971	2.2236	3.3914	2.9484	3.2894	4.3757
C3	2.4586	1.5569		1.5414	2.3437	3.4386	3.9969	4.2211	3.3345	2.2057	2.2306	1.1004	1.1001	2.2177	2.1886	3.2779	4.9709
C4	2.3364	2.4463	1.5414		1.4669	3.1350	4.0318	3.4116	3.2930	3.2470	3.1650	2.1781	2.2033	1.1021	1.1139	2.0914	4.2299
N5	1.4617	2.3718	2.3437	1.4669		2.5488	3.6596	2.7520	2.1149	2.9713	3.2455	2.8231	3.2903	2.1225	2.1658	1.0212	3.7095
C6	1.5452	2.5517	3.4386	3.1350	2.5488		1.2187	1.3604	2.1169	3.3742	2.5381	4.3603	3.9257	4.1739	2.9697	2.6897	1.8829
O7	2.4603	2.9333	3.9969	4.0318	3.6596	1.2187		2.2719	2.8941	3.6893	2.4388	4.9611	4.2476	5.1190	3.7501	3.8991	2.3047
O8	2.3994	3.6756	4.2211	3.4116	2.7520	1.3604	2.2719		2.8716	4.5173	3.8146	5.1203	4.7289	4.2647	3.0644	2.3716	0.9772
H9	1.1070	2.2095	3.3345	3.2930	2.1149	2.1169	2.8941	2.8716		2.3561	2.8235	3.7872	4.2368	4.1380	3.8107	2.5484	3.6612
H10	2.1887	1.0992	2.2057	3.2470	2.9713	3.3742	3.6893	4.5173	2.3561		1.7740	2.3405	2.9159	4.0269	3.9375	3.9191	5.2423
H11	2.1871	1.0990	2.2306	3.1650	3.2455	2.5381	2.4388	3.8146	2.8235	1.7740		3.0059	2.4146	4.1797	3.3371	4.0462	4.3047
H12	3.1364	2.1971	1.1004	2.1781	2.8231	4.3603	4.9611	5.1203	3.7872	2.3405	3.0059		1.7778	2.4121	3.0577	3.7877	5.9364
H13	3.2881	2.2236	1.1001	2.2033	3.2903	3.9257	4.2476	4.7289	4.2368	2.9159	2.4146	1.7778		2.7736	2.4015	4.1303	5.3376
H14	3.3055	3.3914	2.2177	1.1021	2.1225	4.1739	5.1190	4.2647	4.1380	4.0269	4.1797	2.4121	2.7736		1.7881	2.5341	5.0926
H15	2.7478	2.9484	2.1886	1.1139	2.1658	2.9697	3.7501	3.0644	3.8107	3.9375	3.3371	3.0577	2.4015	1.7881		2.4544	3.7074
H16	2.0765	3.2894	3.2779	2.0914	1.0212	2.6897	3.8991	2.3716	2.5484	3.9191	4.0462	3.7877	4.1303	2.5341	2.4544		3.3225
H17	3.2338	4.3757	4.9709	4.2299	3.7095	1.8829	2.3047	0.9772	3.6612	5.2423	4.3047	5.9364	5.3376	5.0926	3.7074	3.3225

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.613	C1	C2	H10	110.246
C1	C2	H11	110.133	C1	N5	C4	105.839
C1	N5	H16	112.296	C1	C6	O7	125.379
C1	C6	O8	111.177	C2	C1	N5	103.866
C2	C1	C6	111.049	C2	C1	H9	111.418
C2	C3	C4	104.287	C2	C3	H12	110.365
C2	C3	H13	112.488	C3	C2	H10	111.112
C3	C2	H11	113.120	C3	C4	N5	102.319
C3	C4	H14	113.001	C3	C4	H15	109.977
C4	C3	H12	109.948	C4	C3	H13	111.962
C4	N5	H16	113.178	N5	C1	C6	115.889
N5	C1	H9	110.076	N5	C4	H14	110.612
N5	C4	H15	113.408	C6	C1	H9	104.704
C6	O8	H17	106.156	O7	C6	O8	123.412
H10	C2	H11	107.622	H12	C3	H13	107.788
H14	C4	H15	107.590

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.061
2	C	-0.229
3	C	-0.222
4	C	-0.100
5	N	-0.467
6	C	0.514
7	O	-0.427
8	O	-0.458
9	H	0.148
10	H	0.125
11	H	0.145
12	H	0.129
13	H	0.117
14	H	0.118
15	H	0.098
16	H	0.253
17	H	0.318

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.054	-1.275	-0.438	1.349
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.465	5.704	-1.043
y	5.704	-48.749	2.550
z	-1.043	2.550	-47.012

Traceless
	x	y	z
x	2.415	5.704	-1.043
y	5.704	-2.511	2.550
z	-1.043	2.550	0.095

Polar
3z²-r²	0.191
x²-y²	3.284
xy	5.704
xz	-1.043
yz	2.550

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.438	0.059	0.152
y	0.059	9.717	0.205
z	0.152	0.205	8.026

<r²> (average value of r²) Å²

<r²>	260.260
(<r²>)^1/2	16.133

All results from a given calculation for C₅H₉NO₂ (Proline)

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

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)