CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-75.548371
Energy at 298.15K	-75.560684
HF Energy	-75.548371
Nuclear repulsion energy	214.959588

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3716	3603	45.50
2	A	3522	3414	1.54
3	A	3122	3026	33.28
4	A	3090	2996	26.30
5	A	3073	2978	33.19
6	A	3066	2972	75.04
7	A	3046	2953	27.62
8	A	3019	2927	27.87
9	A	2928	2839	95.69
10	A	1780	1725	261.76
11	A	1537	1490	0.73
12	A	1521	1474	4.62
13	A	1501	1455	0.85
14	A	1447	1403	18.69
15	A	1366	1324	10.80
16	A	1354	1313	8.24
17	A	1329	1288	1.95
18	A	1321	1281	14.48
19	A	1314	1274	1.54
20	A	1254	1216	4.79
21	A	1240	1203	2.52
22	A	1209	1172	12.55
23	A	1199	1162	4.57
24	A	1153	1118	245.82
25	A	1132	1098	33.50
26	A	1101	1067	11.48
27	A	1063	1031	10.63
28	A	985	955	6.21
29	A	944	915	9.81
30	A	916	888	3.50
31	A	902	874	10.24
32	A	884	857	60.46
33	A	832	806	26.92
34	A	770	746	1.21
35	A	731	709	35.89
36	A	664	643	99.82
37	A	615	597	55.30
38	A	586	568	15.38
39	A	498	483	34.97
40	A	481	466	13.04
41	A	341	331	2.47
42	A	253	245	2.96
43	A	182	176	0.31
44	A	61	60	0.30
45	A	35	34	1.96

Unscaled Zero Point Vibrational Energy (zpe) 31541.5 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 30576.3 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 B3LYP/CEP-121G*

A	B	C
0.11794	0.05568	0.04480

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.144	0.799
C2	0.925	1.266	0.329
C3	2.041	0.512	-0.471
C4	1.527	-0.946	-0.566
N5	0.739	-1.087	0.674
C6	-1.382	0.173	-0.004
O7	-1.937	1.174	-0.414
O8	-1.910	-1.075	-0.163
H9	-0.361	0.293	1.845
H10	1.347	1.784	1.197
H11	0.397	2.010	-0.272
H12	2.988	0.538	0.080
H13	2.218	0.952	-1.458
H14	2.337	-1.685	-0.599
H15	0.918	-1.077	-1.483
H16	0.165	-1.927	0.694
H17	-2.757	-0.969	-0.632

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5598	2.4751	2.3542	1.4692	1.5537	2.4665	2.4215	1.1013	2.1915	2.1972	3.1483	3.3017	3.3175	2.7631	2.0851	3.2563
C2	1.5598		1.5658	2.4604	2.3852	2.5748	2.9589	3.7095	2.2132	1.0945	1.0930	2.2013	2.2285	3.4002	2.9614	3.3019	4.4135
C3	2.4751	1.5658		1.5491	2.3585	3.4711	4.0330	4.2691	3.3436	2.2087	2.2325	1.0958	1.0958	2.2211	2.1933	3.2899	5.0241
C4	2.3542	2.4604	1.5491		1.4753	3.1666	4.0639	3.4630	3.3030	3.2541	3.1778	2.1801	2.2085	1.0971	1.1085	2.0982	4.2847
N5	1.4692	2.3852	2.3585	1.4753		2.5587	3.6687	2.7787	2.1183	2.9808	3.2562	2.8371	3.3004	2.1281	2.1638	1.0173	3.7343
C6	1.5537	2.5748	3.4711	3.1666	2.5587		1.2159	1.3639	2.1159	3.3887	2.5711	4.3858	3.9603	4.1992	3.0058	2.6998	1.8944
O7	2.4665	2.9589	4.0330	4.0639	3.6687	1.2159		2.2627	2.8919	3.7079	2.4833	4.9904	4.2905	5.1453	3.7892	3.9065	2.3047
O8	2.4215	3.7095	4.2691	3.4630	2.7787	1.3639	2.2627		2.8815	4.5417	3.8534	5.1625	4.7782	4.3127	3.1208	2.4017	0.9739
H9	1.1013	2.2132	3.3436	3.3030	2.1183	2.1159	2.8919	2.8815		2.3578	2.8292	3.7935	4.2427	4.1429	3.8190	2.5552	3.6701
H10	2.1915	1.0945	2.2087	3.2541	2.9808	3.3887	3.7079	4.5417	2.3578		1.7635	2.3437	2.9156	4.0297	3.9427	3.9265	5.2690
H11	2.1972	1.0930	2.2325	3.1778	3.2562	2.5711	2.4833	3.8534	2.8292	1.7635		3.0005	2.4173	4.1859	3.3560	4.0599	4.3532
H12	3.1483	2.2013	1.0958	2.1801	2.8371	4.3858	4.9904	5.1625	3.7935	2.3437	3.0005		1.7694	2.4140	3.0551	3.7972	5.9819
H13	3.3017	2.2285	1.0958	2.2085	3.3004	3.9603	4.2905	4.7782	4.2427	2.9156	2.4173	1.7694		2.7764	2.4100	4.1395	5.3972
H14	3.3175	3.4002	2.2211	1.0971	2.1281	4.1992	5.1453	4.3127	4.1429	4.0297	4.1859	2.4140	2.7764		1.7789	2.5386	5.1441
H15	2.7631	2.9614	2.1933	1.1085	2.1638	3.0058	3.7892	3.1208	3.8190	3.9427	3.3560	3.0551	2.4100	1.7789		2.4548	3.7738
H16	2.0851	3.3019	3.2899	2.0982	1.0173	2.6998	3.9065	2.4017	2.5552	3.9265	4.0599	3.7972	4.1395	2.5386	2.4548		3.3491
H17	3.2563	4.4135	5.0241	4.2847	3.7343	1.8944	2.3047	0.9739	3.6701	5.2690	4.3532	5.9819	5.3972	5.1441	3.7738	3.3491

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.728	C1	C2	H10	110.072
C1	C2	H11	110.606	C1	N5	C4	106.173
C1	N5	H16	112.714	C1	C6	O7	125.448
C1	C6	O8	112.023	C2	C1	N5	103.860
C2	C1	C6	111.581	C2	C1	H9	111.386
C2	C3	C4	104.349	C2	C3	H12	110.350
C2	C3	H13	112.514	C3	C2	H10	111.003
C3	C2	H11	113.004	C3	C4	N5	102.460
C3	C4	H14	113.037	C3	C4	H15	110.132
C4	C3	H12	109.848	C4	C3	H13	112.098
C4	N5	H16	113.384	N5	C1	C6	115.627
N5	C1	H9	110.178	N5	C4	H14	110.786
N5	C4	H15	112.979	C6	C1	H9	104.384
C6	O8	H17	107.071	O7	C6	O8	122.478
H10	C2	H11	107.444	H12	C3	H13	107.680
H14	C4	H15	107.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.073
2	C	-0.444
3	C	-0.298
4	C	-0.271
5	N	-0.393
6	C	0.133
7	O	-0.281
8	O	-0.461
9	H	0.209
10	H	0.172
11	H	0.200
12	H	0.160
13	H	0.164
14	H	0.172
15	H	0.132
16	H	0.310
17	H	0.421

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

	x	y	z	Total
	0.178	-1.274	-0.469	1.369
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.548	6.049	-1.192
y	6.049	-49.852	2.752
z	-1.192	2.752	-47.825

Traceless
	x	y	z
x	2.291	6.049	-1.192
y	6.049	-2.666	2.752
z	-1.192	2.752	0.375

Polar
3z²-r²	0.749
x²-y²	3.304
xy	6.049
xz	-1.192
yz	2.752

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

	x	y	z
x	11.010	0.009	0.066
y	0.009	10.362	0.213
z	0.066	0.213	8.707

<r²> (average value of r²) Å²

<r²>	212.674
(<r²>)^1/2	14.583

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)