CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-395.592678
Energy at 298.15K	-395.604562
HF Energy	-395.592678
Nuclear repulsion energy	390.657512

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3353	10.38
2	A	3626	3198	0.56
3	A	3531	3114	0.37
4	A	3521	3106	0.51
5	A	3473	3064	3.51
6	A	3414	3012	1.15
7	A	3406	3005	0.79
8	A	3391	2992	1.43
9	A	3335	2942	11.52
10	A	1928	1701	59.92
11	A	1692	1493	1.93
12	A	1681	1482	2.80
13	A	1668	1472	0.91
14	A	1569	1384	4.86
15	A	1503	1325	5.31
16	A	1490	1315	14.33
17	A	1471	1297	11.07
18	A	1449	1279	0.86
19	A	1411	1245	4.80
20	A	1385	1222	9.39
21	A	1360	1200	3.09
22	A	1332	1175	4.18
23	A	1272	1122	6.02
24	A	1244	1098	39.51
25	A	1230	1085	93.27
26	A	1199	1058	3.30
27	A	1177	1038	0.87
28	A	1107	976	12.54
29	A	1048	925	2.27
30	A	1011	892	3.58
31	A	1003	885	0.59
32	A	970	855	30.54
33	A	885	781	3.25
34	A	824	727	2.40
35	A	760	670	10.61
36	A	657	579	33.84
37	A	628	554	56.66
38	A	587	517	23.28
39	A	520	459	9.67
40	A	454	401	21.29
41	A	309	272	4.94
42	A	223	197	2.02
43	A	163	144	0.52
44	A	69	61	0.49
45	A	46	41	0.44

Unscaled Zero Point Vibrational Energy (zpe) 34412.3 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 30355.1 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 PBE1PBE/STO-3G

A	B	C
0.11373	0.05575	0.04521

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.044	0.139	0.821
C2	0.927	1.263	0.352
C3	2.030	0.529	-0.475
C4	1.526	-0.934	-0.591
N5	0.753	-1.101	0.667
C6	-1.391	0.182	-0.001
O7	-1.961	1.204	-0.429
O8	-1.886	-1.116	-0.150
H9	-0.338	0.271	1.884
H10	1.364	1.772	1.222
H11	0.382	2.013	-0.241
H12	2.987	0.554	0.064
H13	2.185	0.989	-1.462
H14	2.345	-1.672	-0.649
H15	0.906	-1.045	-1.508
H16	0.151	-1.959	0.665
H17	-2.761	-0.993	-0.650

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5579	2.4773	2.3686	1.4823	1.5787	2.5245	2.4310	1.1101	2.1939	2.1957	3.1518	3.3026	3.3389	2.7802	2.1125	3.2905
C2	1.5579		1.5618	2.4643	2.3911	2.5823	2.9924	3.7180	2.2201	1.0987	1.1006	2.1973	2.2245	3.4096	2.9641	3.3286	4.4382
C3	2.4773	1.5618		1.5520	2.3652	3.4717	4.0478	4.2603	3.3526	2.2064	2.2297	1.0990	1.0993	2.2308	2.1928	3.3203	5.0306
C4	2.3686	2.4643	1.5520		1.4857	3.1786	4.0930	3.4453	3.3242	3.2612	3.1800	2.1861	2.2115	1.1044	1.1122	2.1260	4.2879
N5	1.4823	2.3911	2.3652	1.4857		2.5867	3.7259	2.7630	2.1343	2.9897	3.2646	2.8448	3.3094	2.1424	2.1808	1.0479	3.7545
C6	1.5787	2.5823	3.4717	3.1786	2.5867		1.2462	1.3966	2.1606	3.4086	2.5600	4.3947	3.9472	4.2211	3.0092	2.7215	1.9180
O7	2.5245	2.9924	4.0478	4.0930	3.7259	1.2462		2.3376	2.9756	3.7560	2.4854	5.0147	4.2782	5.1827	3.8000	3.9578	2.3490
O8	2.4310	3.7180	4.2603	3.4453	2.7630	1.3966	2.3376		2.9078	4.5594	3.8650	5.1559	4.7676	4.2968	3.1059	2.3511	1.0150
H9	1.1101	2.2201	3.3526	3.3242	2.1343	2.1606	2.9756	2.9078		2.3642	2.8397	3.8007	4.2514	4.1698	3.8449	2.5878	3.7267
H10	2.1939	1.0987	2.2064	3.2612	2.9897	3.4086	3.7560	4.5594	2.3642		1.7784	2.3358	2.9135	4.0403	3.9495	3.9627	5.3078
H11	2.1957	1.1006	2.2297	3.1800	3.2646	2.5600	2.4854	3.8650	2.8397	1.7784		3.0012	2.4064	4.1950	3.3510	4.0802	4.3683
H12	3.1518	2.1973	1.0990	2.1861	2.8448	4.3947	5.0147	5.1559	3.8007	2.3358	3.0012		1.7780	2.4243	3.0595	3.8365	5.9957
H13	3.3026	2.2245	1.0993	2.2115	3.3094	3.9472	4.2782	4.7676	4.2514	2.9135	2.4064	1.7780		2.7875	2.4035	4.1660	5.3907
H14	3.3389	3.4096	2.2308	1.1044	2.1424	4.2211	5.1827	4.2968	4.1698	4.0403	4.1950	2.4243	2.7875		1.7896	2.5733	5.1513
H15	2.7802	2.9641	2.1928	1.1122	2.1808	3.0092	3.8000	3.1059	3.8449	3.9495	3.3510	3.0595	2.4035	1.7896		2.4758	3.7668
H16	2.1125	3.3286	3.3203	2.1260	1.0479	2.7215	3.9578	2.3511	2.5878	3.9627	4.0802	3.8365	4.1660	2.5733	2.4758		3.3384
H17	3.2905	4.4382	5.0306	4.2879	3.7545	1.9180	2.3490	1.0150	3.7267	5.3078	4.3683	5.9957	5.3907	5.1513	3.7668	3.3384

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.139	C1	C2	H10	110.148
C1	C2	H11	110.178	C1	N5	C4	105.885
C1	N5	H16	112.068	C1	C6	O7	126.262
C1	C6	O8	109.429	C2	C1	N5	103.693
C2	C1	C6	110.828	C2	C1	H9	111.531
C2	C3	C4	104.637	C2	C3	H12	110.124
C2	C3	H13	112.263	C3	C2	H10	110.857
C3	C2	H11	112.597	C3	C4	N5	102.245
C3	C4	H14	113.156	C3	C4	H15	109.683
C4	C3	H12	109.924	C4	C3	H13	111.921
C4	N5	H16	112.959	N5	C1	C6	115.318
N5	C1	H9	110.000	N5	C4	H14	110.752
N5	C4	H15	113.383	C6	C1	H9	105.613
C6	O8	H17	104.253	O7	C6	O8	124.286
H10	C2	H11	107.922	H12	C3	H13	107.960
H14	C4	H15	107.679

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.016
2	C	-0.149
3	C	-0.145
4	C	-0.081
5	N	-0.302
6	C	0.195
7	O	-0.221
8	O	-0.233
9	H	0.092
10	H	0.084
11	H	0.088
12	H	0.084
13	H	0.079
14	H	0.083
15	H	0.064
16	H	0.168
17	H	0.209

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

	x	y	z	Total
	-0.762	-0.324	-0.974	1.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.977	4.021	-0.795
y	4.021	-46.935	3.654
z	-0.795	3.654	-43.805

Traceless
	x	y	z
x	4.393	4.021	-0.795
y	4.021	-4.544	3.654
z	-0.795	3.654	0.151

Polar
3z²-r²	0.302
x²-y²	5.958
xy	4.021
xz	-0.795
yz	3.654

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

	x	y	z
x	5.879	0.170	0.306
y	0.170	5.409	0.016
z	0.306	0.016	4.203

<r²> (average value of r²) Å²

<r²>	261.806
(<r²>)^1/2	16.180

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBE1PBE/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)