CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-401.214820
Energy at 298.15K	-401.227197
HF Energy	-401.214820
Nuclear repulsion energy	395.196367

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 B3LYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3629	67.73
2	A	3551	3446	6.98
3	A	3138	3045	19.31
4	A	3109	3017	16.04
5	A	3090	2999	23.68
6	A	3085	2994	48.91
7	A	3065	2975	21.60
8	A	3027	2938	20.89
9	A	2942	2855	80.98
10	A	1794	1741	268.50
11	A	1515	1470	0.61
12	A	1500	1456	5.96
13	A	1482	1438	1.09
14	A	1442	1399	21.49
15	A	1355	1315	12.48
16	A	1349	1309	6.36
17	A	1321	1282	3.15
18	A	1316	1277	17.14
19	A	1307	1269	1.70
20	A	1251	1214	3.30
21	A	1234	1198	2.95
22	A	1205	1169	12.73
23	A	1195	1160	3.44
24	A	1153	1119	212.77
25	A	1138	1105	54.59
26	A	1104	1071	4.90
27	A	1073	1041	10.47
28	A	990	960	4.58
29	A	957	929	9.42
30	A	925	898	2.36
31	A	913	886	2.63
32	A	876	850	39.24
33	A	834	809	32.95
34	A	781	758	0.49
35	A	735	714	37.26
36	A	665	645	82.60
37	A	623	605	58.84
38	A	589	571	18.63
39	A	500	485	30.42
40	A	491	476	12.80
41	A	344	334	2.40
42	A	256	248	2.89
43	A	182	176	0.20
44	A	57	55	0.34
45	A	29	28	2.29

Unscaled Zero Point Vibrational Energy (zpe) 31612.0 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 30676.3 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 B3LYP/aug-cc-pVDZ

A	B	C
0.12027	0.05580	0.04483

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	0.141	0.789
C2	0.917	1.257	0.329
C3	2.031	0.513	-0.463
C4	1.529	-0.939	-0.561
N5	0.735	-1.082	0.664
C6	-1.376	0.170	-0.006
O7	-1.925	1.168	-0.411
O8	-1.906	-1.068	-0.162
H9	-0.365	0.285	1.836
H10	1.333	1.775	1.200
H11	0.387	1.999	-0.276
H12	2.977	0.543	0.093
H13	2.208	0.955	-1.451
H14	2.343	-1.675	-0.584
H15	0.926	-1.073	-1.481
H16	0.169	-1.924	0.685
H17	-2.753	-0.968	-0.623

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5502	2.4618	2.3449	1.4614	1.5417	2.4480	2.4059	1.1017	2.1832	2.1874	3.1369	3.2871	3.3066	2.7545	2.0792	3.2402
C2	1.5502		1.5563	2.4469	2.3702	2.5594	2.9383	3.6895	2.2051	1.0956	1.0945	2.1928	2.2193	3.3858	2.9500	3.2869	4.3958
C3	2.4618	1.5563		1.5394	2.3446	3.4550	4.0111	4.2534	3.3291	2.2014	2.2243	1.0969	1.0968	2.2138	2.1849	3.2751	5.0107
C4	2.3449	2.4469	1.5394		1.4672	3.1589	4.0494	3.4606	3.2913	3.2410	3.1651	2.1720	2.2003	1.0977	1.1084	2.0914	4.2826
N5	1.4614	2.3702	2.3446	1.4672		2.5444	3.6467	2.7669	2.1101	2.9679	3.2406	2.8274	3.2860	2.1202	2.1536	1.0144	3.7193
C6	1.5417	2.5594	3.4550	3.1589	2.5444		1.2092	1.3556	2.1044	3.3713	2.5546	4.3698	3.9436	4.1918	3.0032	2.6923	1.8900
O7	2.4480	2.9383	4.0111	4.0494	3.6467	1.2092		2.2501	2.8748	3.6847	2.4607	4.9675	4.2679	5.1319	3.7813	3.8920	2.3009
O8	2.4059	3.6895	4.2534	3.4606	2.7669	1.3556	2.2501		2.8627	4.5192	3.8309	5.1476	4.7624	4.3127	3.1238	2.3986	0.9695
H9	1.1017	2.2051	3.3291	3.2913	2.1101	2.1044	2.8748	2.8627		2.3471	2.8229	3.7783	4.2284	4.1270	3.8096	2.5471	3.6494
H10	2.1832	1.0956	2.2014	3.2410	2.9679	3.3713	3.6847	4.5192	2.3471		1.7675	2.3339	2.9097	4.0133	3.9323	3.9116	5.2477
H11	2.1874	1.0945	2.2243	3.1651	3.2406	2.5546	2.4607	3.8309	2.8229	1.7675		2.9940	2.4056	4.1740	3.3436	4.0450	4.3339
H12	3.1369	2.1928	1.0969	2.1720	2.8274	4.3698	4.9675	5.1476	3.7783	2.3339	2.9940		1.7730	2.4040	3.0484	3.7842	5.9684
H13	3.2871	2.2193	1.0968	2.2003	3.2860	3.9436	4.2679	4.7624	4.2284	2.9097	2.4056	1.7730		2.7732	2.3999	4.1246	5.3849
H14	3.3066	3.3858	2.2138	1.0977	2.1202	4.1918	5.1319	4.3127	4.1270	4.0133	4.1740	2.4040	2.7732		1.7821	2.5296	5.1447
H15	2.7545	2.9500	2.1849	1.1084	2.1536	3.0032	3.7813	3.1238	3.8096	3.9323	3.3436	3.0484	2.3999	1.7821		2.4471	3.7787
H16	2.0792	3.2869	3.2751	2.0914	1.0144	2.6923	3.8920	2.3986	2.5471	3.9116	4.0450	3.7842	4.1246	2.5296	2.4471		3.3405
H17	3.2402	4.3958	5.0107	4.2826	3.7193	1.8900	2.3009	0.9695	3.6494	5.2477	4.3339	5.9684	5.3849	5.1447	3.7787	3.3405

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.835	C1	C2	H10	110.015
C1	C2	H11	110.409	C1	N5	C4	106.387
C1	N5	H16	112.995	C1	C6	O7	125.287
C1	C6	O8	112.121	C2	C1	N5	103.775
C2	C1	C6	111.739	C2	C1	H9	111.384
C2	C3	C4	104.451	C2	C3	H12	110.274
C2	C3	H13	112.392	C3	C2	H10	111.029
C3	C2	H11	112.941	C3	C4	N5	102.461
C3	C4	H14	113.100	C3	C4	H15	110.152
C4	C3	H12	109.811	C4	C3	H13	112.063
C4	N5	H16	113.604	N5	C1	C6	115.803
N5	C1	H9	110.029	N5	C4	H14	110.675
N5	C4	H15	112.734	C6	C1	H9	104.283
C6	O8	H17	107.593	O7	C6	O8	122.535
H10	C2	H11	107.617	H12	C3	H13	107.841
H14	C4	H15	107.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.557
2	C	1.035
3	C	1.022
4	C	1.274
5	N	-0.279
6	C	0.835
7	O	-0.559
8	O	-0.509
9	H	-0.502
10	H	-0.412
11	H	-0.539
12	H	-0.479
13	H	-0.420
14	H	-0.506
15	H	-0.540
16	H	-0.129
17	H	0.150

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

	x	y	z	Total
	0.319	-1.307	-0.363	1.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.393	6.031	-1.362
y	6.031	-50.648	2.774
z	-1.362	2.774	-48.514

Traceless
	x	y	z
x	2.188	6.031	-1.362
y	6.031	-2.694	2.774
z	-1.362	2.774	0.506

Polar
3z²-r²	1.012
x²-y²	3.255
xy	6.031
xz	-1.362
yz	2.774

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

	x	y	z
x	12.167	-0.013	0.118
y	-0.013	11.360	0.105
z	0.118	0.105	9.724

<r²> (average value of r²) Å²

<r²>	263.699
(<r²>)^1/2	16.239

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYP/aug-cc-pVDZ

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: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)