CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-400.707956
Energy at 298.15K	-400.720189
HF Energy	-400.707956
Nuclear repulsion energy	395.686275

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3591	38.17
2	A	3465	3429	3.08
3	A	3076	3044	18.31
4	A	3054	3022	8.19
5	A	3025	2994	23.15
6	A	3016	2985	49.83
7	A	3004	2973	10.76
8	A	2953	2923	19.41
9	A	2866	2837	70.14
10	A	1777	1759	198.97
11	A	1471	1456	0.80
12	A	1455	1440	5.01
13	A	1437	1423	0.50
14	A	1398	1383	14.88
15	A	1321	1308	11.30
16	A	1316	1302	10.10
17	A	1285	1272	9.62
18	A	1279	1265	9.30
19	A	1265	1252	2.10
20	A	1211	1199	0.89
21	A	1195	1182	1.43
22	A	1165	1153	14.11
23	A	1162	1150	3.53
24	A	1120	1109	47.45
25	A	1106	1094	177.70
26	A	1071	1060	6.15
27	A	1052	1041	8.62
28	A	981	971	5.17
29	A	939	930	5.69
30	A	910	900	2.66
31	A	895	886	3.50
32	A	864	856	53.32
33	A	817	808	23.37
34	A	759	751	1.53
35	A	721	713	34.56
36	A	663	656	87.78
37	A	603	597	35.57
38	A	573	567	13.45
39	A	497	491	32.28
40	A	471	466	11.32
41	A	339	336	1.82
42	A	251	248	2.75
43	A	181	180	0.19
44	A	62	62	0.25
45	A	39	39	1.74

Unscaled Zero Point Vibrational Energy (zpe) 30868.2 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 30550.3 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 PBEPBE/6-31G(2df,p)

A	B	C
0.11871	0.05669	0.04555

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.141	0.801
C2	0.908	1.260	0.329
C3	2.013	0.516	-0.475
C4	1.505	-0.936	-0.566
N5	0.742	-1.079	0.678
C6	-1.372	0.170	0.002
O7	-1.922	1.170	-0.411
O8	-1.870	-1.082	-0.167
H9	-0.359	0.289	1.853
H10	1.334	1.787	1.194
H11	0.359	1.998	-0.272
H12	2.968	0.546	0.069
H13	2.179	0.957	-1.469
H14	2.319	-1.676	-0.608
H15	0.884	-1.065	-1.481
H16	0.165	-1.919	0.698
H17	-2.711	-0.975	-0.649

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5487	2.4567	2.3348	1.4606	1.5435	2.4546	2.3950	1.1062	2.1873	2.1839	3.1345	3.2856	3.3032	2.7455	2.0730	3.2271
C2	1.5487		1.5563	2.4454	2.3708	2.5487	2.9268	3.6674	2.2077	1.0986	1.0982	2.1962	2.2222	3.3903	2.9470	3.2854	4.3644
C3	2.4567	1.5563		1.5409	2.3426	3.4364	3.9899	4.2105	3.3320	2.2052	2.2299	1.0999	1.0993	2.2176	2.1878	3.2742	4.9568
C4	2.3348	2.4454	1.5409		1.4657	3.1344	4.0253	3.4018	3.2905	3.2463	3.1631	2.1775	2.2026	1.1016	1.1132	2.0880	4.2168
N5	1.4606	2.3708	2.3426	1.4657		2.5472	3.6525	2.7457	2.1132	2.9710	3.2426	2.8227	3.2885	2.1207	2.1632	1.0192	3.7005
C6	1.5435	2.5487	3.4364	3.1344	2.5472		1.2132	1.3577	2.1138	3.3701	2.5325	4.3577	3.9235	4.1726	2.9693	2.6853	1.8777
O7	2.4546	2.9268	3.9899	4.0253	3.6525	1.2132		2.2651	2.8889	3.6821	2.4311	4.9537	4.2408	5.1118	3.7439	3.8890	2.2974
O8	2.3950	3.6674	4.2105	3.4018	2.7457	1.3577	2.2651		2.8710	4.5105	3.8032	5.1108	4.7166	4.2546	3.0518	2.3646	0.9746
H9	1.1062	2.2077	3.3320	3.2905	2.1132	2.1138	2.8889	2.8710		2.3546	2.8203	3.7849	4.2337	4.1346	3.8074	2.5457	3.6587
H10	2.1873	1.0986	2.2052	3.2463	2.9710	3.3701	3.6821	4.5105	2.3546		1.7731	2.3404	2.9143	4.0263	3.9359	3.9165	5.2326
H11	2.1839	1.0982	2.2299	3.1631	3.2426	2.5325	2.4311	3.8032	2.8203	1.7731		3.0053	2.4139	4.1778	3.3347	4.0394	4.2900
H12	3.1345	2.1962	1.0999	2.1775	2.8227	4.3577	4.9537	5.1108	3.7849	2.3404	3.0053		1.7763	2.4123	3.0567	3.7857	5.9232
H13	3.2856	2.2222	1.0993	2.2026	3.2885	3.9235	4.2408	4.7166	4.2337	2.9143	2.4139	1.7763		2.7738	2.4014	4.1256	5.3212
H14	3.3032	3.3903	2.2176	1.1016	2.1207	4.1726	5.1118	4.2546	4.1346	4.0263	4.1778	2.4123	2.7738		1.7874	2.5313	5.0791
H15	2.7455	2.9470	2.1878	1.1132	2.1632	2.9693	3.7439	3.0518	3.8074	3.9359	3.3347	3.0567	2.4014	1.7874		2.4483	3.6912
H16	2.0730	3.2854	3.2742	2.0880	1.0192	2.6853	3.8890	2.3646	2.5457	3.9165	4.0394	3.7857	4.1256	2.5313	2.4483		3.3128
H17	3.2271	4.3644	4.9568	4.2168	3.7005	1.8777	2.2974	0.9746	3.6587	5.2326	4.2900	5.9232	5.3212	5.0791	3.6912	3.3128

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.593	C1	C2	H10	110.273
C1	C2	H11	110.025	C1	N5	C4	105.853
C1	N5	H16	112.208	C1	C6	O7	125.419
C1	C6	O8	111.126	C2	C1	N5	103.926
C2	C1	C6	111.019	C2	C1	H9	111.422
C2	C3	C4	104.287	C2	C3	H12	110.371
C2	C3	H13	112.471	C3	C2	H10	111.157
C3	C2	H11	113.158	C3	C4	N5	102.337
C3	C4	H14	113.063	C3	C4	H15	109.994
C4	C3	H12	109.967	C4	C3	H13	111.995
C4	N5	H16	113.105	N5	C1	C6	115.945
N5	C1	H9	110.066	N5	C4	H14	110.587
N5	C4	H15	113.317	C6	C1	H9	104.625
C6	O8	H17	106.071	O7	C6	O8	123.444
H10	C2	H11	107.637	H12	C3	H13	107.749
H14	C4	H15	107.609

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.121
2	C	-0.238
3	C	-0.206
4	C	-0.192
5	N	-0.284
6	C	0.365
7	O	-0.315
8	O	-0.353
9	H	0.121
10	H	0.120
11	H	0.138
12	H	0.121
13	H	0.112
14	H	0.112
15	H	0.094
16	H	0.231
17	H	0.294

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

	x	y	z	Total
	0.063	-1.290	-0.404	1.353
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.747	5.650	-0.857
y	5.650	-48.495	2.278
z	-0.857	2.278	-46.802

Traceless
	x	y	z
x	1.901	5.650	-0.857
y	5.650	-2.221	2.278
z	-0.857	2.278	0.319

Polar
3z²-r²	0.639
x²-y²	2.748
xy	5.650
xz	-0.857
yz	2.278

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

	x	y	z
x	10.871	0.083	0.095
y	0.083	9.995	0.241
z	0.095	0.241	8.341

<r²> (average value of r²) Å²

<r²>	259.999
(<r²>)^1/2	16.124

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)