CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-400.833827
Energy at 298.15K	-400.846003
HF Energy	-400.833827
Nuclear repulsion energy	395.329565

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3573	48.29
2	A	3463	3424	5.28
3	A	3060	3025	18.44
4	A	3036	3002	9.81
5	A	3015	2982	21.01
6	A	3008	2974	46.07
7	A	2993	2959	15.76
8	A	2946	2913	18.88
9	A	2859	2827	80.23
10	A	1741	1722	248.98
11	A	1469	1452	0.48
12	A	1455	1439	7.12
13	A	1437	1421	1.26
14	A	1399	1383	17.40
15	A	1315	1300	6.48
16	A	1303	1289	9.45
17	A	1283	1269	1.38
18	A	1278	1263	17.04
19	A	1270	1256	4.07
20	A	1215	1201	0.91
21	A	1193	1180	0.58
22	A	1166	1153	11.52
23	A	1161	1148	3.86
24	A	1112	1100	37.59
25	A	1095	1083	197.63
26	A	1068	1056	13.47
27	A	1047	1035	14.44
28	A	970	960	5.01
29	A	933	923	9.54
30	A	905	895	3.98
31	A	892	882	2.24
32	A	852	842	41.35
33	A	809	800	29.03
34	A	754	745	0.80
35	A	712	704	37.55
36	A	652	644	86.75
37	A	603	596	43.98
38	A	571	564	14.72
39	A	499	493	35.92
40	A	465	459	11.31
41	A	332	328	2.31
42	A	246	243	2.46
43	A	176	174	0.14
44	A	52	51	0.17
45	A	30	30	2.41

Unscaled Zero Point Vibrational Energy (zpe) 30724.2 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 30380.1 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.11989	0.05605	0.04504

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.139	0.792
C2	0.912	1.256	0.328
C3	2.020	0.516	-0.469
C4	1.520	-0.934	-0.563
N5	0.743	-1.080	0.671
C6	-1.374	0.169	-0.004
O7	-1.926	1.171	-0.406
O8	-1.891	-1.076	-0.165
H9	-0.361	0.287	1.841
H10	1.333	1.776	1.196
H11	0.374	1.996	-0.273
H12	2.970	0.546	0.080
H13	2.190	0.958	-1.458
H14	2.335	-1.669	-0.597
H15	0.907	-1.067	-1.479
H16	0.176	-1.925	0.696
H17	-2.740	-0.974	-0.634

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5468	2.4552	2.3368	1.4603	1.5429	2.4513	2.4034	1.1029	2.1818	2.1830	3.1312	3.2803	3.3009	2.7447	2.0785	3.2398
C2	1.5468		1.5532	2.4416	2.3667	2.5529	2.9326	3.6802	2.2014	1.0956	1.0951	2.1906	2.2165	3.3815	2.9432	3.2852	4.3860
C3	2.4552	1.5532		1.5367	2.3401	3.4435	4.0007	4.2343	3.3251	2.1987	2.2226	1.0969	1.0965	2.2106	2.1826	3.2730	4.9906
C4	2.3368	2.4416	1.5367		1.4655	3.1470	4.0405	3.4372	3.2871	3.2366	3.1595	2.1696	2.1974	1.0980	1.1098	2.0909	4.2602
N5	1.4603	2.3667	2.3401	1.4655		2.5485	3.6529	2.7636	2.1103	2.9628	3.2385	2.8196	3.2827	2.1185	2.1562	1.0176	3.7205
C6	1.5429	2.5529	3.4435	3.1470	2.5485		1.2120	1.3586	2.1076	3.3684	2.5429	4.3605	3.9290	4.1816	2.9846	2.6974	1.8897
O7	2.4513	2.9326	4.0007	4.0405	3.6529	1.2120		2.2602	2.8772	3.6812	2.4473	4.9589	4.2534	5.1237	3.7660	3.9003	2.3055
O8	2.4034	3.6802	4.2343	3.4372	2.7636	1.3586	2.2602		2.8680	4.5149	3.8191	5.1304	4.7398	4.2894	3.0916	2.3949	0.9748
H9	1.1029	2.2014	3.3251	3.2871	2.1103	2.1076	2.8772	2.8680		2.3452	2.8163	3.7758	4.2233	4.1267	3.8027	2.5471	3.6573
H10	2.1818	1.0956	2.1987	3.2366	2.9628	3.3684	3.6812	4.5149	2.3452		1.7684	2.3319	2.9068	4.0105	3.9267	3.9090	5.2439
H11	2.1830	1.0951	2.2226	3.1595	3.2385	2.5429	2.4473	3.8191	2.8163	1.7684		2.9939	2.4038	4.1690	3.3344	4.0436	4.3187
H12	3.1312	2.1906	1.0969	2.1696	2.8196	4.3605	4.9589	5.1304	3.7758	2.3319	2.9939		1.7728	2.4012	3.0473	3.7797	5.9513
H13	3.2803	2.2165	1.0965	2.1974	3.2827	3.9290	4.2534	4.7398	4.2233	2.9068	2.4038	1.7728		2.7679	2.3966	4.1233	5.3584
H14	3.3009	3.3815	2.2106	1.0980	2.1185	4.1816	5.1237	4.2894	4.1267	4.0105	4.1690	2.4012	2.7679		1.7835	2.5292	5.1222
H15	2.7447	2.9432	2.1826	1.1098	2.1562	2.9846	3.7660	3.0916	3.8027	3.9267	3.3344	3.0473	2.3966	1.7835		2.4499	3.7446
H16	2.0785	3.2852	3.2730	2.0909	1.0176	2.6974	3.9003	2.3949	2.5471	3.9090	4.0436	3.7797	4.1233	2.5292	2.4499		3.3429
H17	3.2398	4.3860	4.9906	4.2602	3.7205	1.8897	2.3055	0.9748	3.6573	5.2439	4.3187	5.9513	5.3584	5.1222	3.7446	3.3429

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.749	C1	C2	H10	110.152
C1	C2	H11	110.272	C1	N5	C4	106.007
C1	N5	H16	112.812	C1	C6	O7	125.264
C1	C6	O8	111.695	C2	C1	N5	103.784
C2	C1	C6	111.432	C2	C1	H9	111.264
C2	C3	C4	104.404	C2	C3	H12	110.317
C2	C3	H13	112.404	C3	C2	H10	111.035
C3	C2	H11	112.986	C3	C4	N5	102.398
C3	C4	H14	113.021	C3	C4	H15	110.072
C4	C3	H12	109.811	C4	C3	H13	112.043
C4	N5	H16	113.490	N5	C1	C6	116.092
N5	C1	H9	110.050	N5	C4	H14	110.646
N5	C4	H15	112.983	C6	C1	H9	104.377
C6	O8	H17	107.015	O7	C6	O8	122.996
H10	C2	H11	107.653	H12	C3	H13	107.853
H14	C4	H15	107.769

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.300
2	C	-0.331
3	C	-0.348
4	C	-0.182
5	N	-0.350
6	C	0.644
7	O	-0.704
8	O	-0.330
9	H	0.188
10	H	0.156
11	H	0.151
12	H	0.094
13	H	0.229
14	H	0.213
15	H	0.178
16	H	-0.056
17	H	0.146

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

	x	y	z	Total
	0.356	-1.317	-0.415	1.426
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.825	6.038	-1.192
y	6.038	-49.995	2.329
z	-1.192	2.329	-48.402

Traceless
	x	y	z
x	1.374	6.038	-1.192
y	6.038	-1.882	2.329
z	-1.192	2.329	0.508

Polar
3z²-r²	1.016
x²-y²	2.170
xy	6.038
xz	-1.192
yz	2.329

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

	x	y	z
x	12.775	-0.005	0.175
y	-0.005	11.855	0.183
z	0.175	0.183	10.141

<r²> (average value of r²) Å²

<r²>	262.777
(<r²>)^1/2	16.210

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)