CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-400.672378
Energy at 298.15K	-400.684601
HF Energy	-400.672378
Nuclear repulsion energy	395.081254

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3559	3501	32.73
2	A	3437	3381	1.75
3	A	3082	3031	20.29
4	A	3060	3009	10.35
5	A	3034	2984	23.33
6	A	3027	2977	52.06
7	A	3013	2963	14.25
8	A	2963	2914	20.64
9	A	2872	2824	79.24
10	A	1783	1754	202.65
11	A	1501	1476	1.22
12	A	1487	1462	5.63
13	A	1467	1443	0.83
14	A	1413	1390	15.29
15	A	1337	1315	9.71
16	A	1327	1306	9.37
17	A	1301	1279	7.45
18	A	1293	1272	13.06
19	A	1282	1261	2.10
20	A	1226	1206	1.38
21	A	1211	1191	2.04
22	A	1181	1161	15.65
23	A	1175	1156	2.10
24	A	1128	1109	125.17
25	A	1117	1098	117.09
26	A	1081	1064	7.44
27	A	1059	1042	9.36
28	A	985	968	6.17
29	A	942	927	5.25
30	A	914	899	2.86
31	A	901	887	4.27
32	A	874	860	63.90
33	A	823	809	23.79
34	A	764	751	1.94
35	A	725	713	37.59
36	A	672	661	101.93
37	A	606	596	37.61
38	A	576	566	16.72
39	A	494	486	31.55
40	A	474	466	12.84
41	A	340	335	2.23
42	A	252	248	2.86
43	A	181	178	0.25
44	A	61	60	0.26
45	A	40	39	1.62

Unscaled Zero Point Vibrational Energy (zpe) 31020.0 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 30508.1 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/6-31G*

A	B	C
0.11816	0.05658	0.04549

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.140	0.801
C2	0.913	1.260	0.332
C3	2.018	0.515	-0.474
C4	1.506	-0.936	-0.569
N5	0.743	-1.081	0.675
C6	-1.372	0.170	-0.002
O7	-1.927	1.175	-0.411
O8	-1.878	-1.083	-0.163
H9	-0.357	0.285	1.855
H10	1.340	1.782	1.200
H11	0.368	2.003	-0.269
H12	2.974	0.542	0.072
H13	2.185	0.959	-1.468
H14	2.321	-1.678	-0.612
H15	0.885	-1.063	-1.486
H16	0.166	-1.924	0.696
H17	-2.725	-0.975	-0.643

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5506	2.4592	2.3367	1.4620	1.5457	2.4617	2.4001	1.1077	2.1896	2.1890	3.1376	3.2894	3.3058	2.7482	2.0779	3.2372
C2	1.5506		1.5572	2.4467	2.3720	2.5532	2.9371	3.6771	2.2104	1.1002	1.0998	2.1980	2.2247	3.3922	2.9497	3.2908	4.3799
C3	2.4592	1.5572		1.5417	2.3438	3.4400	4.0004	4.2220	3.3348	2.2065	2.2311	1.1013	1.1011	2.2189	2.1904	3.2788	4.9747
C4	2.3367	2.4467	1.5417		1.4669	3.1355	4.0337	3.4115	3.2925	3.2477	3.1662	2.1790	2.2043	1.1030	1.1148	2.0915	4.2327
N5	1.4620	2.3720	2.3438	1.4669		2.5494	3.6609	2.7521	2.1138	2.9715	3.2471	2.8235	3.2914	2.1219	2.1660	1.0223	3.7126
C6	1.5457	2.5532	3.4400	3.1355	2.5494		1.2186	1.3611	2.1195	3.3765	2.5414	4.3624	3.9276	4.1748	2.9697	2.6903	1.8856
O7	2.4617	2.9371	4.0004	4.0337	3.6609	1.2186		2.2718	2.8978	3.6941	2.4446	4.9655	4.2517	5.1214	3.7513	3.9000	2.3049
O8	2.4001	3.6771	4.2220	3.4115	2.7521	1.3611	2.2718		2.8738	4.5195	3.8182	5.1217	4.7305	4.2643	3.0630	2.3710	0.9801
H9	1.1077	2.2104	3.3348	3.2925	2.1138	2.1195	2.8978	2.8738		2.3566	2.8268	3.7872	4.2384	4.1367	3.8110	2.5487	3.6661
H10	2.1896	1.1002	2.2065	3.2477	2.9715	3.3765	3.6941	4.5195	2.3566		1.7755	2.3411	2.9177	4.0276	3.9395	3.9206	5.2473
H11	2.1890	1.0998	2.2311	3.1662	3.2471	2.5414	2.4446	3.8182	2.8268	1.7755		3.0070	2.4149	4.1816	3.3393	4.0491	4.3105
H12	3.1376	2.1980	1.1013	2.1790	2.8235	4.3624	4.9655	5.1217	3.7872	2.3411	3.0070		1.7796	2.4130	3.0601	3.7889	5.9409
H13	3.2894	2.2247	1.1011	2.2043	3.2914	3.9276	4.2517	4.7305	4.2384	2.9177	2.4149	1.7796		2.7760	2.4037	4.1318	5.3417
H14	3.3058	3.3922	2.2189	1.1030	2.1219	4.1748	5.1214	4.2643	4.1367	4.0276	4.1816	2.4130	2.7760		1.7902	2.5329	5.0953
H15	2.7482	2.9497	2.1904	1.1148	2.1660	2.9697	3.7513	3.0630	3.8110	3.9395	3.3393	3.0601	2.4037	1.7902		2.4536	3.7086
H16	2.0779	3.2908	3.2788	2.0915	1.0223	2.6903	3.9000	2.3710	2.5487	3.9206	4.0491	3.7889	4.1318	2.5329	2.4536		3.3246
H17	3.2372	4.3799	4.9747	4.2327	3.7126	1.8856	2.3049	0.9801	3.6661	5.2473	4.3105	5.9409	5.3417	5.0953	3.7086	3.3246

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.612	C1	C2	H10	110.229
C1	C2	H11	110.201	C1	N5	C4	105.842
C1	N5	H16	112.315	C1	C6	O7	125.467
C1	C6	O8	111.158	C2	C1	N5	103.843
C2	C1	C6	111.101	C2	C1	H9	111.421
C2	C3	C4	104.279	C2	C3	H12	110.360
C2	C3	H13	112.490	C3	C2	H10	111.093
C3	C2	H11	113.087	C3	C4	N5	102.315
C3	C4	H14	113.020	C3	C4	H15	110.043
C4	C3	H12	109.939	C4	C3	H13	111.959
C4	N5	H16	113.111	N5	C1	C6	115.881
N5	C1	H9	109.927	N5	C4	H14	110.512
N5	C4	H15	113.367	C6	C1	H9	104.824
C6	O8	H17	106.154	O7	C6	O8	123.342
H10	C2	H11	107.625	H12	C3	H13	107.809
H14	C4	H15	107.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	C	-0.315
3	C	-0.296
4	C	-0.180
5	N	-0.518
6	C	0.512
7	O	-0.424
8	O	-0.538
9	H	0.185
10	H	0.164
11	H	0.184
12	H	0.165
13	H	0.155
14	H	0.158
15	H	0.133
16	H	0.313
17	H	0.401

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

	x	y	z	Total
	-0.059	-1.260	-0.458	1.342
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.498	5.732	-1.021
y	5.732	-48.769	2.542
z	-1.021	2.542	-47.044

Traceless
	x	y	z
x	2.408	5.732	-1.021
y	5.732	-2.498	2.542
z	-1.021	2.542	0.089

Polar
3z²-r²	0.179
x²-y²	3.271
xy	5.732
xz	-1.021
yz	2.542

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

	x	y	z
x	10.353	0.049	0.165
y	0.049	9.640	0.205
z	0.165	0.205	7.943

<r²> (average value of r²) Å²

<r²>	260.584
(<r²>)^1/2	16.143

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBEPBEultrafine/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)