CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-400.858302
Energy at 298.15K	-400.870758
HF Energy	-400.858302
Nuclear repulsion energy	399.020244

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3791	3645	75.48
2	A	3590	3452	8.81
3	A	3149	3027	16.06
4	A	3123	3003	10.71
5	A	3101	2982	21.10
6	A	3095	2976	43.88
7	A	3078	2959	16.10
8	A	3039	2922	18.52
9	A	2952	2838	72.39
10	A	1836	1765	280.65
11	A	1521	1462	0.36
12	A	1504	1446	7.75
13	A	1485	1428	0.96
14	A	1457	1401	24.44
15	A	1374	1321	28.63
16	A	1367	1315	6.60
17	A	1333	1282	5.70
18	A	1328	1276	18.86
19	A	1318	1268	3.12
20	A	1260	1212	2.84
21	A	1247	1199	2.56
22	A	1222	1175	17.81
23	A	1205	1158	5.40
24	A	1172	1127	182.66
25	A	1160	1116	67.41
26	A	1110	1067	1.59
27	A	1088	1046	6.05
28	A	1010	971	5.16
29	A	976	938	8.14
30	A	942	906	3.14
31	A	926	890	1.79
32	A	887	853	41.45
33	A	846	813	32.14
34	A	787	757	2.25
35	A	749	720	40.58
36	A	671	645	84.41
37	A	625	601	57.61
38	A	591	568	15.02
39	A	512	493	35.33
40	A	494	475	14.02
41	A	349	335	2.26
42	A	258	248	2.75
43	A	182	175	0.17
44	A	57	55	0.24
45	A	34	33	2.43

Unscaled Zero Point Vibrational Energy (zpe) 31899.4 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 30671.2 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/aug-cc-pVTZ

A	B	C
0.12160	0.05727	0.04605

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

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.144	0.792
C2	0.907	1.248	0.324
C3	2.000	0.505	-0.471
C4	1.493	-0.931	-0.559
N5	0.731	-1.070	0.672
C6	-1.357	0.169	0.001
O7	-1.903	1.158	-0.406
O8	-1.867	-1.064	-0.166
H9	-0.357	0.295	1.833
H10	1.331	1.766	1.183
H11	0.371	1.982	-0.275
H12	2.946	0.531	0.070
H13	2.166	0.942	-1.456
H14	2.298	-1.666	-0.598
H15	0.874	-1.060	-1.462
H16	0.161	-1.903	0.698
H17	-2.704	-0.961	-0.636

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5351	2.4354	2.3159	1.4482	1.5284	2.4285	2.3829	1.0955	2.1662	2.1672	3.1058	3.2560	3.2746	2.7173	2.0596	3.2097
C2	1.5351		1.5421	2.4234	2.3507	2.5293	2.9048	3.6446	2.1874	1.0888	1.0884	2.1757	2.2010	3.3582	2.9185	3.2598	4.3408
C3	2.4354	1.5421		1.5262	2.3235	3.4071	3.9577	4.1848	3.3030	2.1845	2.2073	1.0901	1.0898	2.1956	2.1681	3.2479	4.9300
C4	2.3159	2.4234	1.5262		1.4546	3.1062	3.9900	3.3859	3.2634	3.2150	3.1347	2.1554	2.1830	1.0910	1.1019	2.0734	4.1974
N5	1.4482	2.3507	2.3235	1.4546		2.5195	3.6144	2.7305	2.0965	2.9431	3.2157	2.7979	3.2609	2.1034	2.1387	1.0096	3.6772
C6	1.5284	2.5293	3.4071	3.1062	2.5195		1.2004	1.3445	2.0913	3.3429	2.5200	4.3188	3.8898	4.1341	2.9375	2.6622	1.8697
O7	2.4285	2.9048	3.9577	3.9900	3.6144	1.2004		2.2348	2.8542	3.6541	2.4222	4.9121	4.2073	5.0659	3.7076	3.8537	2.2773
O8	2.3829	3.6446	4.1848	3.3859	2.7305	1.3445	2.2348		2.8502	4.4784	3.7814	5.0759	4.6852	4.2313	3.0322	2.3598	0.9647
H9	1.0955	2.1874	3.3030	3.2634	2.0965	2.0913	2.8542	2.8502		2.3314	2.7965	3.7510	4.1951	4.0996	3.7693	2.5274	3.6305
H10	2.1662	1.0888	2.1845	3.2150	2.9431	3.3429	3.6541	4.4784	2.3314		1.7590	2.3171	2.8876	3.9855	3.8974	3.8811	5.1986
H11	2.1672	1.0884	2.2073	3.1347	3.2157	2.5200	2.4222	3.7814	2.7965	1.7590		2.9755	2.3865	4.1384	3.3038	4.0106	4.2718
H12	3.1058	2.1757	1.0901	2.1554	2.7979	4.3188	4.9121	5.0759	3.7510	2.3171	2.9755		1.7630	2.3859	3.0286	3.7510	5.8858
H13	3.2560	2.2010	1.0898	2.1830	3.2609	3.8898	4.2073	4.6852	4.1951	2.8876	2.3865	1.7630		2.7488	2.3826	4.0929	5.2920
H14	3.2746	3.3582	2.1956	1.0910	2.1034	4.1341	5.0659	4.2313	4.0996	3.9855	4.1384	2.3859	2.7488		1.7728	2.5106	5.0517
H15	2.7173	2.9185	2.1681	1.1019	2.1387	2.9375	3.7076	3.0322	3.7693	3.8974	3.3038	3.0286	2.3826	1.7728		2.4258	3.6731
H16	2.0596	3.2598	3.2479	2.0734	1.0096	2.6622	3.8537	2.3598	2.5274	3.8811	4.0106	3.7510	4.0929	2.5106	2.4258		3.2980
H17	3.2097	4.3408	4.9300	4.1974	3.6772	1.8697	2.2773	0.9647	3.6305	5.1986	4.2718	5.8858	5.2920	5.0517	3.6731	3.2980

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.641	C1	C2	H10	110.127
C1	C2	H11	110.236	C1	N5	C4	105.841
C1	N5	H16	112.628	C1	C6	O7	125.305
C1	C6	O8	111.926	C2	C1	N5	103.950
C2	C1	C6	111.306	C2	C1	H9	111.412
C2	C3	C4	104.340	C2	C3	H12	110.314
C2	C3	H13	112.363	C3	C2	H10	111.094
C3	C2	H11	112.959	C3	C4	N5	102.403
C3	C4	H14	112.995	C3	C4	H15	110.127
C4	C3	H12	109.818	C4	C3	H13	112.047
C4	N5	H16	113.339	N5	C1	C6	115.627
N5	C1	H9	110.241	N5	C4	H14	110.626
N5	C4	H15	112.836	C6	C1	H9	104.478
C6	O8	H17	106.987	O7	C6	O8	122.744
H10	C2	H11	107.781	H12	C3	H13	107.944
H14	C4	H15	107.890

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.299
2	C	-0.389
3	C	-0.432
4	C	-0.211
5	N	-0.398
6	C	0.652
7	O	-0.755
8	O	-0.344
9	H	0.249
10	H	0.194
11	H	0.185
12	H	0.138
13	H	0.260
14	H	0.256
15	H	0.197
16	H	-0.051
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
	0.269	-1.383	-0.379	1.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.850	6.068	-1.249
y	6.068	-49.710	2.586
z	-1.249	2.586	-47.776

Traceless
	x	y	z
x	1.893	6.068	-1.249
y	6.068	-2.398	2.586
z	-1.249	2.586	0.504

Polar
3z²-r²	1.009
x²-y²	2.861
xy	6.068
xz	-1.249
yz	2.586

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

	x	y	z
x	11.814	-0.030	0.110
y	-0.030	11.076	0.123
z	0.110	0.123	9.516

<r²> (average value of r²) Å²

<r²>	257.837
(<r²>)^1/2	16.057

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBE1PBE/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)