CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-400.795691
Energy at 298.15K	-400.808205
HF Energy	-400.795691
Nuclear repulsion energy	399.142931

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3786	3629	47.30
2	A	3592	3443	4.04
3	A	3157	3026	25.35
4	A	3131	3001	14.74
5	A	3110	2981	25.71
6	A	3104	2976	57.11
7	A	3085	2957	20.29
8	A	3053	2926	22.15
9	A	2958	2835	84.30
10	A	1862	1785	270.10
11	A	1540	1476	0.75
12	A	1523	1460	7.85
13	A	1500	1438	1.66
14	A	1474	1413	25.34
15	A	1388	1331	23.58
16	A	1382	1325	4.17
17	A	1346	1290	8.64
18	A	1341	1285	7.79
19	A	1326	1271	3.18
20	A	1273	1221	5.38
21	A	1259	1207	3.38
22	A	1232	1181	17.10
23	A	1219	1168	20.44
24	A	1194	1144	233.08
25	A	1170	1122	27.26
26	A	1119	1073	2.47
27	A	1096	1050	5.80
28	A	1018	976	4.99
29	A	981	941	8.15
30	A	948	909	4.94
31	A	934	895	3.30
32	A	906	868	64.33
33	A	857	821	32.31
34	A	795	762	2.92
35	A	759	728	45.15
36	A	696	668	121.65
37	A	634	608	44.88
38	A	599	574	15.02
39	A	519	497	37.43
40	A	500	479	14.07
41	A	354	339	2.25
42	A	261	250	2.91
43	A	188	180	0.25
44	A	57	54	0.14
45	A	42	40	2.01

Unscaled Zero Point Vibrational Energy (zpe) 32133.3 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 30799.8 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 PBE1PBE/6-311G*

A	B	C
0.12112	0.05756	0.04628

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.152	0.800
C2	0.908	1.254	0.317
C3	1.993	0.501	-0.482
C4	1.475	-0.935	-0.559
N5	0.730	-1.064	0.685
C6	-1.355	0.171	0.006
O7	-1.909	1.153	-0.407
O8	-1.842	-1.069	-0.170
H9	-0.349	0.310	1.844
H10	1.340	1.779	1.170
H11	0.369	1.987	-0.283
H12	2.945	0.524	0.054
H13	2.157	0.932	-1.472
H14	2.278	-1.676	-0.604
H15	0.845	-1.065	-1.456
H16	0.152	-1.893	0.715
H17	-2.675	-0.981	-0.649

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5367	2.4358	2.3128	1.4492	1.5285	2.4328	2.3771	1.0976	2.1705	2.1712	3.1070	3.2605	3.2748	2.7143	2.0573	3.2065
C2	1.5367		1.5438	2.4249	2.3540	2.5280	2.9103	3.6332	2.1912	1.0910	1.0903	2.1795	2.2052	3.3628	2.9197	3.2612	4.3320
C3	2.4358	1.5438		1.5285	2.3251	3.4000	3.9575	4.1565	3.3060	2.1886	2.2110	1.0922	1.0920	2.1986	2.1728	3.2488	4.9007
C4	2.3128	2.4249	1.5285		1.4554	3.0908	3.9797	3.3430	3.2631	3.2209	3.1369	2.1597	2.1871	1.0931	1.1044	2.0714	4.1513
N5	1.4492	2.3540	2.3251	1.4554		2.5171	3.6161	2.7112	2.0966	2.9481	3.2219	2.7970	3.2666	2.1047	2.1441	1.0113	3.6584
C6	1.5285	2.5280	3.4000	3.0908	2.5171		1.2009	1.3444	2.0992	3.3470	2.5208	4.3146	3.8856	4.1208	2.9164	2.6525	1.8707
O7	2.4328	2.9103	3.9575	3.9797	3.6161	1.2009		2.2362	2.8650	3.6652	2.4290	4.9162	4.2092	5.0569	3.6885	3.8456	2.2805
O8	2.3771	3.6332	4.1565	3.3430	2.7112	1.3444	2.2362		2.8614	4.4762	3.7744	5.0503	4.6577	4.1870	2.9789	2.3324	0.9647
H9	1.0976	2.1912	3.3060	3.2631	2.0966	2.0992	2.8650	2.8614		2.3374	2.8021	3.7543	4.2020	4.1028	3.7685	2.5258	3.6458
H10	2.1705	1.0910	2.1886	3.2209	2.9481	3.3470	3.6652	4.4762	2.3374		1.7603	2.3230	2.8922	3.9956	3.9027	3.8865	5.2007
H11	2.1712	1.0903	2.2110	3.1369	3.2219	2.5208	2.4290	3.7744	2.8021	1.7603		2.9818	2.3925	4.1432	3.3043	4.0129	4.2673
H12	3.1070	2.1795	1.0922	2.1597	2.7970	4.3146	4.9162	5.0503	3.7543	2.3230	2.9818		1.7651	2.3912	3.0359	3.7521	5.8601
H13	3.2605	2.2052	1.0920	2.1871	3.2666	3.8856	4.2092	4.6577	4.2020	2.8922	2.3925	1.7651		2.7509	2.3895	4.0966	5.2614
H14	3.2748	3.3628	2.1986	1.0931	2.1047	4.1208	5.0569	4.1870	4.1028	3.9956	4.1432	2.3912	2.7509		1.7755	2.5109	5.0012
H15	2.7143	2.9197	2.1728	1.1044	2.1441	2.9164	3.6885	2.9789	3.7685	3.9027	3.3043	3.0359	2.3895	1.7755		2.4246	3.6116
H16	2.0573	3.2612	3.2488	2.0714	1.0113	2.6525	3.8456	2.3324	2.5258	3.8865	4.0129	3.7521	4.0966	2.5109	2.4246		3.2689
H17	3.2065	4.3320	4.9007	4.1513	3.6584	1.8707	2.2805	0.9647	3.6458	5.2007	4.2673	5.8601	5.2614	5.0012	3.6116	3.2689

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.503	C1	C2	H10	110.227
C1	C2	H11	110.319	C1	N5	C4	105.551
C1	N5	H16	112.244	C1	C6	O7	125.650
C1	C6	O8	111.508	C2	C1	N5	104.026
C2	C1	C6	111.118	C2	C1	H9	111.476
C2	C3	C4	104.238	C2	C3	H12	110.375
C2	C3	H13	112.438	C3	C2	H10	111.172
C3	C2	H11	113.025	C3	C4	N5	102.350
C3	C4	H14	112.946	C3	C4	H15	110.186
C4	C3	H12	109.874	C4	C3	H13	112.080
C4	N5	H16	112.996	N5	C1	C6	115.386
N5	C1	H9	110.050	N5	C4	H14	110.547
N5	C4	H15	113.059	C6	C1	H9	104.944
C6	O8	H17	107.072	O7	C6	O8	122.836
H10	C2	H11	107.604	H12	C3	H13	107.829
H14	C4	H15	107.798

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.222
2	C	-0.463
3	C	-0.439
4	C	-0.310
5	N	-0.530
6	C	0.441
7	O	-0.338
8	O	-0.523
9	H	0.260
10	H	0.241
11	H	0.256
12	H	0.234
13	H	0.229
14	H	0.226
15	H	0.202
16	H	0.330
17	H	0.408

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

	x	y	z	Total
	-0.060	-1.340	-0.476	1.423
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.972	5.968	-1.052
y	5.968	-49.541	2.693
z	-1.052	2.693	-47.402

Traceless
	x	y	z
x	2.500	5.968	-1.052
y	5.968	-2.855	2.693
z	-1.052	2.693	0.355

Polar
3z²-r²	0.709
x²-y²	3.570
xy	5.968
xz	-1.052
yz	2.693

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

	x	y	z
x	10.268	0.036	0.078
y	0.036	9.752	0.189
z	0.078	0.189	8.094

<r²> (average value of r²) Å²

<r²>	256.778
(<r²>)^1/2	16.024

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBE1PBE/6-311G*

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: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)