CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-400.822624
Energy at 298.15K	-400.834826
HF Energy	-400.822624
Nuclear repulsion energy	395.060456

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 PBEPBEultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3577	46.74
2	A	3466	3426	5.40
3	A	3067	3032	18.93
4	A	3043	3009	10.71
5	A	3022	2987	20.02
6	A	3015	2981	48.52
7	A	2999	2965	17.53
8	A	2953	2920	19.41
9	A	2860	2827	82.74
10	A	1751	1731	239.72
11	A	1475	1458	0.87
12	A	1461	1444	7.43
13	A	1441	1425	1.74
14	A	1402	1386	17.88
15	A	1322	1307	6.85
16	A	1307	1292	9.23
17	A	1287	1272	1.96
18	A	1281	1266	16.75
19	A	1272	1258	3.68
20	A	1218	1204	1.53
21	A	1196	1182	1.04
22	A	1171	1158	9.94
23	A	1165	1152	3.51
24	A	1114	1102	42.47
25	A	1096	1083	195.86
26	A	1071	1059	14.84
27	A	1048	1036	16.86
28	A	974	962	5.66
29	A	933	923	9.35
30	A	907	896	4.00
31	A	894	884	2.98
32	A	856	846	46.38
33	A	813	804	33.88
34	A	758	749	0.99
35	A	712	704	41.72
36	A	652	644	96.79
37	A	605	598	46.21
38	A	573	566	18.19
39	A	497	491	34.98
40	A	470	464	11.66
41	A	336	332	2.66
42	A	249	246	2.50
43	A	181	179	0.17
44	A	50	50	0.22
45	A	35	35	2.20

Unscaled Zero Point Vibrational Energy (zpe) 30806.5 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 30455.3 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 PBEPBEultrafine/TZVP

A	B	C
0.11996	0.05595	0.04492

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.139	0.793
C2	0.913	1.257	0.328
C3	2.022	0.515	-0.469
C4	1.518	-0.935	-0.565
N5	0.742	-1.081	0.671
C6	-1.374	0.170	-0.004
O7	-1.926	1.172	-0.406
O8	-1.891	-1.077	-0.165
H9	-0.360	0.287	1.843
H10	1.333	1.777	1.197
H11	0.375	1.998	-0.274
H12	2.971	0.545	0.082
H13	2.193	0.958	-1.458
H14	2.334	-1.670	-0.600
H15	0.905	-1.065	-1.482
H16	0.174	-1.926	0.697
H17	-2.740	-0.978	-0.635

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5482	2.4567	2.3371	1.4609	1.5439	2.4532	2.4033	1.1039	2.1834	2.1859	3.1323	3.2835	3.3025	2.7463	2.0795	3.2422
C2	1.5482		1.5543	2.4430	2.3690	2.5535	2.9337	3.6810	2.2033	1.0965	1.0962	2.1922	2.2185	3.3838	2.9445	3.2884	4.3894
C3	2.4567	1.5543		1.5380	2.3417	3.4447	4.0030	4.2351	3.3269	2.2003	2.2249	1.0979	1.0976	2.2115	2.1844	3.2762	4.9935
C4	2.3371	2.4430	1.5380		1.4663	3.1462	4.0409	3.4352	3.2886	3.2393	3.1614	2.1722	2.1992	1.0990	1.1111	2.0931	4.2593
N5	1.4609	2.3690	2.3417	1.4663		2.5495	3.6550	2.7626	2.1116	2.9656	3.2419	2.8209	3.2857	2.1202	2.1593	1.0189	3.7210
C6	1.5439	2.5535	3.4447	3.1462	2.5495		1.2128	1.3594	2.1102	3.3698	2.5443	4.3621	3.9318	4.1821	2.9838	2.6985	1.8928
O7	2.4532	2.9337	4.0030	4.0409	3.6550	1.2128		2.2623	2.8801	3.6828	2.4486	4.9617	4.2572	5.1252	3.7656	3.9023	2.3103
O8	2.4033	3.6810	4.2351	3.4352	2.7626	1.3594	2.2623		2.8692	4.5162	3.8213	5.1312	4.7427	4.2884	3.0907	2.3931	0.9761
H9	1.1039	2.2033	3.3269	3.2886	2.1116	2.1102	2.8801	2.8692		2.3465	2.8196	3.7769	4.2269	4.1295	3.8056	2.5484	3.6611
H10	2.1834	1.0965	2.2003	3.2393	2.9656	3.3698	3.6828	4.5162	2.3465		1.7697	2.3335	2.9090	4.0142	3.9294	3.9126	5.2480
H11	2.1859	1.0962	2.2249	3.1614	3.2419	2.5443	2.4486	3.8213	2.8196	1.7697		2.9968	2.4066	4.1716	3.3355	4.0477	4.3235
H12	3.1323	2.1922	1.0979	2.1722	2.8209	4.3621	4.9617	5.1312	3.7769	2.3335	2.9968		1.7743	2.4033	3.0506	3.7826	5.9543
H13	3.2835	2.2185	1.0976	2.1992	3.2857	3.9318	4.2572	4.7427	4.2269	2.9090	2.4066	1.7743		2.7683	2.3984	4.1280	5.3634
H14	3.3025	3.3838	2.2115	1.0990	2.1202	4.1821	5.1252	4.2884	4.1295	4.0142	4.1716	2.4033	2.7683		1.7852	2.5324	5.1216
H15	2.7463	2.9445	2.1844	1.1111	2.1593	2.9838	3.7656	3.0907	3.8056	3.9294	3.3355	3.0506	2.3984	1.7852		2.4544	3.7436
H16	2.0795	3.2884	3.2762	2.0931	1.0189	2.6985	3.9023	2.3931	2.5484	3.9126	4.0477	3.7826	4.1280	2.5324	2.4544		3.3417
H17	3.2422	4.3894	4.9935	4.2593	3.7210	1.8928	2.3103	0.9761	3.6611	5.2480	4.3235	5.9543	5.3634	5.1216	3.7436	3.3417

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.712	C1	C2	H10	110.119
C1	C2	H11	110.339	C1	N5	C4	105.956
C1	N5	H16	112.773	C1	C6	O7	125.297
C1	C6	O8	111.584	C2	C1	N5	103.829
C2	C1	C6	111.341	C2	C1	H9	111.251
C2	C3	C4	104.371	C2	C3	H12	110.312
C2	C3	H13	112.420	C3	C2	H10	111.030
C3	C2	H11	113.018	C3	C4	N5	102.395
C3	C4	H14	112.932	C3	C4	H15	110.049
C4	C3	H12	109.865	C4	C3	H13	112.031
C4	N5	H16	113.535	N5	C1	C6	116.066
N5	C1	H9	110.054	N5	C4	H14	110.667
N5	C4	H15	113.095	C6	C1	H9	104.455
C6	O8	H17	107.134	O7	C6	O8	123.071
H10	C2	H11	107.628	H12	C3	H13	107.835
H14	C4	H15	107.752

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.028
2	C	-0.310
3	C	-0.219
4	C	-0.203
5	N	-0.261
6	C	0.051
7	O	-0.243
8	O	-0.247
9	H	0.181
10	H	0.138
11	H	0.162
12	H	0.123
13	H	0.122
14	H	0.135
15	H	0.102
16	H	0.217
17	H	0.281

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

	x	y	z	Total
	0.208	-1.306	-0.451	1.397
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.142	6.051	-1.156
y	6.051	-50.068	2.530
z	-1.156	2.530	-48.262

Traceless
	x	y	z
x	2.023	6.051	-1.156
y	6.051	-2.366	2.530
z	-1.156	2.530	0.343

Polar
3z²-r²	0.687
x²-y²	2.926
xy	6.051
xz	-1.156
yz	2.530

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

	x	y	z
x	11.750	0.006	0.122
y	0.006	11.001	0.210
z	0.122	0.210	9.190

<r²> (average value of r²) Å²

<r²>	263.069
(<r²>)^1/2	16.219

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBEPBEultrafine/TZVP

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: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)