CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-395.970666
Energy at 298.15K	-395.982376
HF Energy	-395.970666
Nuclear repulsion energy	387.479154

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3696	3299	16.50
2	A	3535	3154	1.28
3	A	3474	3100	1.27
4	A	3464	3091	0.32
5	A	3417	3049	4.68
6	A	3360	2999	1.99
7	A	3352	2992	1.39
8	A	3336	2977	1.63
9	A	3281	2928	12.89
10	A	1871	1670	55.78
11	A	1678	1497	2.00
12	A	1667	1487	2.19
13	A	1657	1478	0.76
14	A	1544	1377	3.56
15	A	1477	1318	7.69
16	A	1460	1303	6.56
17	A	1449	1293	13.24
18	A	1429	1275	1.37
19	A	1390	1241	5.36
20	A	1358	1212	6.41
21	A	1344	1199	4.01
22	A	1308	1167	3.98
23	A	1254	1119	6.02
24	A	1219	1088	15.51
25	A	1190	1062	114.15
26	A	1171	1045	4.55
27	A	1155	1031	3.92
28	A	1086	969	12.88
29	A	1017	908	2.56
30	A	985	879	1.41
31	A	979	873	4.38
32	A	938	837	21.76
33	A	865	772	3.75
34	A	801	714	1.60
35	A	740	660	9.59
36	A	642	573	25.73
37	A	615	548	58.51
38	A	574	512	22.23
39	A	504	450	8.46
40	A	443	395	20.61
41	A	297	265	4.83
42	A	215	192	1.87
43	A	157	140	0.53
44	A	66	59	0.45
45	A	44	40	0.44

Unscaled Zero Point Vibrational Energy (zpe) 33748.4 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 30117.1 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 B3LYP/STO-3G

A	B	C
0.11179	0.05482	0.04441

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.142	0.819
C2	0.934	1.270	0.349
C3	2.046	0.527	-0.475
C4	1.538	-0.943	-0.588
N5	0.751	-1.104	0.669
C6	-1.398	0.182	-0.004
O7	-1.968	1.203	-0.430
O8	-1.903	-1.111	-0.151
H9	-0.345	0.277	1.880
H10	1.368	1.781	1.220
H11	0.395	2.022	-0.247
H12	3.000	0.552	0.071
H13	2.210	0.984	-1.462
H14	2.355	-1.683	-0.636
H15	0.923	-1.060	-1.507
H16	0.155	-1.961	0.674
H17	-2.779	-0.999	-0.645

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5669	2.4912	2.3812	1.4874	1.5825	2.5247	2.4407	1.1095	2.2017	2.2055	3.1648	3.3179	3.3502	2.7928	2.1182	3.3029
C2	1.5669		1.5711	2.4777	2.4019	2.5972	3.0050	3.7374	2.2278	1.0989	1.1003	2.2055	2.2341	3.4224	2.9790	3.3397	4.4634
C3	2.4912	1.5711		1.5596	2.3758	3.4938	4.0708	4.2883	3.3652	2.2141	2.2389	1.0993	1.0997	2.2376	2.2018	3.3303	5.0639
C4	2.3812	2.4777	1.5596		1.4913	3.1980	4.1129	3.4729	3.3351	3.2730	3.1952	2.1925	2.2195	1.1040	1.1125	2.1315	4.3173
N5	1.4874	2.4019	2.3758	1.4913		2.5935	3.7310	2.7783	2.1390	3.0003	3.2760	2.8559	3.3202	2.1477	2.1835	1.0447	3.7681
C6	1.5825	2.5972	3.4938	3.1980	2.5935		1.2440	1.3962	2.1598	3.4211	2.5801	4.4148	3.9737	4.2390	3.0316	2.7325	1.9271
O7	2.5247	3.0050	4.0708	4.1129	3.7310	1.2440		2.3315	2.9706	3.7662	2.5070	5.0356	4.3092	5.2019	3.8254	3.9670	2.3568
O8	2.4407	3.7374	4.2883	3.4729	2.7783	1.3962	2.3315		2.9117	4.5763	3.8863	5.1828	4.7988	4.3243	3.1353	2.3749	1.0114
H9	1.1095	2.2278	3.3652	3.3351	2.1390	2.1598	2.9706	2.9117		2.3728	2.8481	3.8131	4.2655	4.1793	3.8559	2.5911	3.7317
H10	2.2017	1.0989	2.2141	3.2730	3.0003	3.4211	3.7662	4.5763	2.3728		1.7769	2.3440	2.9217	4.0517	3.9628	3.9712	5.3295
H11	2.2055	1.1003	2.2389	3.1952	3.2760	2.5801	2.5070	3.8863	2.8481	1.7769		3.0085	2.4187	4.2094	3.3707	4.0950	4.3996
H12	3.1648	2.2055	1.0993	2.1925	2.8559	4.4148	5.0356	5.1828	3.8131	2.3440	3.0085		1.7776	2.4312	3.0668	3.8440	6.0265
H13	3.3179	2.2341	1.0997	2.2195	3.3202	3.9737	4.3092	4.7988	4.2655	2.9217	2.4187	1.7776		2.7950	2.4155	4.1785	5.4307
H14	3.3502	3.4224	2.2376	1.1040	2.1477	4.2390	5.2019	4.3243	4.1793	4.0517	4.2094	2.4312	2.7950		1.7888	2.5764	5.1795
H15	2.7928	2.9790	2.2018	1.1125	2.1835	3.0316	3.8254	3.1353	3.8559	3.9628	3.3707	3.0668	2.4155	1.7888		2.4825	3.8012
H16	2.1182	3.3397	3.3303	2.1315	1.0447	2.7325	3.9670	2.3749	2.5911	3.9712	4.0950	3.8440	4.1785	2.5764	2.4825		3.3574
H17	3.3029	4.4634	5.0639	4.3173	3.7681	1.9271	2.3568	1.0114	3.7317	5.3295	4.3996	6.0265	5.4307	5.1795	3.8012	3.3574

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.102	C1	C2	H10	110.121
C1	C2	H11	110.333	C1	N5	C4	106.145
C1	N5	H16	112.370	C1	C6	O7	126.147
C1	C6	O8	109.889	C2	C1	N5	103.668
C2	C1	C6	111.112	C2	C1	H9	111.546
C2	C3	C4	104.636	C2	C3	H12	110.108
C2	C3	H13	112.349	C3	C2	H10	110.805
C3	C2	H11	112.691	C3	C4	N5	102.269
C3	C4	H14	113.185	C3	C4	H15	109.842
C4	C3	H12	109.880	C4	C3	H13	111.990
C4	N5	H16	113.213	N5	C1	C6	115.271
N5	C1	H9	110.051	N5	C4	H14	110.808
N5	C4	H15	113.184	C6	C1	H9	105.348
C6	O8	H17	105.219	O7	C6	O8	123.928
H10	C2	H11	107.794	H12	C3	H13	107.869
H14	C4	H15	107.614

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.009
2	C	-0.138
3	C	-0.134
4	C	-0.070
5	N	-0.298
6	C	0.194
7	O	-0.218
8	O	-0.227
9	H	0.086
10	H	0.078
11	H	0.083
12	H	0.078
13	H	0.074
14	H	0.078
15	H	0.059
16	H	0.162
17	H	0.201

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

	x	y	z	Total
	-0.706	-0.280	-0.987	1.245
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.153	4.032	-0.834
y	4.032	-47.005	3.673
z	-0.834	3.673	-43.941

Traceless
	x	y	z
x	4.319	4.032	-0.834
y	4.032	-4.458	3.673
z	-0.834	3.673	0.138

Polar
3z²-r²	0.277
x²-y²	5.851
xy	4.032
xz	-0.834
yz	3.673

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

	x	y	z
x	6.174	0.183	0.311
y	0.183	5.615	0.046
z	0.311	0.046	4.337

<r²> (average value of r²) Å²

<r²>	265.903
(<r²>)^1/2	16.307

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYP/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: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)