CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-396.542539
Energy at 298.15K	-396.555278
HF Energy	-396.542539
Nuclear repulsion energy	398.024499

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3873	3496	77.10
2	A	3747	3382	14.36
3	A	3322	2999	11.87
4	A	3291	2970	22.16
5	A	3274	2955	22.71
6	A	3268	2949	39.18
7	A	3245	2929	24.51
8	A	3240	2924	8.33
9	A	3142	2836	67.50
10	A	1954	1763	229.09
11	A	1690	1525	3.06
12	A	1672	1509	8.49
13	A	1647	1486	2.02
14	A	1594	1438	19.33
15	A	1501	1355	15.45
16	A	1495	1349	13.33
17	A	1489	1344	0.09
18	A	1467	1324	12.73
19	A	1450	1309	28.07
20	A	1398	1261	1.93
21	A	1357	1225	2.58
22	A	1337	1207	20.33
23	A	1322	1194	0.99
24	A	1234	1113	69.23
25	A	1219	1101	235.21
26	A	1204	1087	12.14
27	A	1139	1028	18.49
28	A	1060	957	18.09
29	A	1016	917	3.12
30	A	977	881	2.94
31	A	946	854	3.50
32	A	930	839	19.62
33	A	894	807	55.38
34	A	842	760	10.70
35	A	771	696	67.47
36	A	711	641	78.38
37	A	656	592	156.93
38	A	612	553	48.08
39	A	571	516	35.46
40	A	504	455	36.90
41	A	372	336	3.61
42	A	292	264	3.79
43	A	186	167	0.69
44	A	61	55	1.29
45	A	20	18	0.65

Unscaled Zero Point Vibrational Energy (zpe) 33994.6 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 30683.5 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 HF/3-21G*

A	B	C
0.11990	0.05725	0.04650

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.062	0.165	0.827
C2	0.909	1.262	0.329
C3	2.000	0.491	-0.478
C4	1.475	-0.959	-0.565
N5	0.682	-1.085	0.675
C6	-1.336	0.190	0.006
O7	-1.870	1.173	-0.440
O8	-1.847	-1.056	-0.163
H9	-0.353	0.324	1.861
H10	1.350	1.775	1.172
H11	0.381	1.987	-0.271
H12	2.937	0.506	0.061
H13	2.161	0.920	-1.458
H14	2.269	-1.691	-0.597
H15	0.860	-1.078	-1.458
H16	0.112	-1.911	0.736
H17	-2.680	-1.075	-0.660

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5472	2.4625	2.3585	1.4625	1.5157	2.4267	2.3784	1.0854	2.1685	2.1734	3.1142	3.2765	3.3027	2.7606	2.0852	3.2566
C2	1.5472		1.5607	2.4593	2.3825	2.5084	2.8847	3.6343	2.1953	1.0804	1.0797	2.1806	2.2085	3.3799	2.9447	3.2962	4.3958
C3	2.4625	1.5607		1.5443	2.3559	3.3845	3.9296	4.1582	3.3225	2.1894	2.2144	1.0813	1.0814	2.2015	2.1730	3.2874	4.9388
C4	2.3585	2.4593	1.5443		1.4770	3.0896	3.9677	3.3469	3.2971	3.2406	3.1561	2.1623	2.1906	1.0811	1.0909	2.1106	4.1575
N5	1.4625	2.3825	2.3559	1.4770		2.4790	3.5848	2.6642	2.1125	2.9779	3.2286	2.8271	3.2798	2.1223	2.1410	1.0055	3.6177
C6	1.5157	2.5084	3.3845	3.0896	2.4790		1.2038	1.3576	2.1028	3.3288	2.5010	4.2850	3.8611	4.1110	2.9287	2.6538	1.9629
O7	2.4267	2.8847	3.9296	3.9677	3.5848	1.2038		2.2459	2.8831	3.6503	2.3998	4.8786	4.1653	5.0354	3.6818	3.8492	2.3996
O8	2.3784	3.6343	4.1582	3.3469	2.6642	1.3576	2.2459		2.8689	4.4734	3.7732	5.0373	4.6525	4.1871	3.0009	2.3183	0.9706
H9	1.0854	2.1953	3.3225	3.2971	2.1125	2.1028	2.8831	2.8689		2.3409	2.8020	3.7549	4.2063	4.1205	3.8021	2.5451	3.7049
H10	2.1685	1.0804	2.1894	3.2406	2.9779	3.3288	3.6503	4.4734	2.3409		1.7507	2.3157	2.8815	3.9978	3.9108	3.9121	5.2647
H11	2.1734	1.0797	2.2144	3.1561	3.2286	2.5010	2.3998	3.7732	2.8020	1.7507		2.9729	2.3909	4.1474	3.3221	4.0351	4.3478
H12	3.1142	2.1806	1.0813	2.1623	2.8271	4.2850	4.8786	5.0373	3.7549	2.3157	2.9729		1.7551	2.3884	3.0218	3.7785	5.8800
H13	3.2765	2.2085	1.0814	2.1906	3.2798	3.8611	4.1653	4.6525	4.2063	2.8815	2.3909	1.7551		2.7515	2.3846	4.1262	5.2971
H14	3.3027	3.3799	2.2015	1.0811	2.1223	4.1110	5.0354	4.1871	4.1205	3.9978	4.1474	2.3884	2.7515		1.7616	2.5451	4.9880
H15	2.7606	2.9447	2.1730	1.0909	2.1410	2.9287	3.6818	3.0009	3.8021	3.9108	3.3221	3.0218	2.3846	1.7616		2.4631	3.6293
H16	2.0852	3.2962	3.2874	2.1106	1.0055	2.6538	3.8492	2.3183	2.5451	3.9121	4.0351	3.7785	4.1262	2.5451	2.4631		3.2314
H17	3.2566	4.3958	4.9388	4.1575	3.6177	1.9629	2.3996	0.9706	3.7049	5.2647	4.3478	5.8800	5.2971	4.9880	3.6293	3.2314

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.803	C1	C2	H10	109.956
C1	C2	H11	110.389	C1	N5	C4	106.703
C1	N5	H16	114.033	C1	C6	O7	125.950
C1	C6	O8	111.627	C2	C1	N5	104.635
C2	C1	C6	109.961	C2	C1	H9	111.797
C2	C3	C4	104.749	C2	C3	H12	109.922
C2	C3	H13	112.134	C3	C2	H10	110.665
C3	C2	H11	112.720	C3	C4	N5	102.456
C3	C4	H14	112.787	C3	C4	H15	109.898
C4	C3	H12	109.624	C4	C3	H13	111.874
C4	N5	H16	115.142	N5	C1	C6	112.674
N5	C1	H9	111.152	N5	C4	H14	111.183
N5	C4	H15	112.091	C6	C1	H9	106.717
C6	O8	H17	113.902	O7	C6	O8	122.414
H10	C2	H11	108.282	H12	C3	H13	108.490
H14	C4	H15	108.399

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.169
2	C	-0.423
3	C	-0.416
4	C	-0.205
5	N	-0.698
6	C	0.882
7	O	-0.606
8	O	-0.723
9	H	0.273
10	H	0.230
11	H	0.258
12	H	0.231
13	H	0.215
14	H	0.224
15	H	0.186
16	H	0.329
17	H	0.413

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

	x	y	z	Total
	-0.132	-1.093	-0.336	1.151
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.571	5.403	-1.543
y	5.403	-51.346	4.414
z	-1.543	4.414	-47.726

Traceless
	x	y	z
x	4.965	5.403	-1.543
y	5.403	-5.198	4.414
z	-1.543	4.414	0.233

Polar
3z²-r²	0.466
x²-y²	6.775
xy	5.403
xz	-1.543
yz	4.414

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

	x	y	z
x	8.380	0.099	0.066
y	0.099	8.098	0.012
z	0.066	0.012	6.800

<r²> (average value of r²) Å²

<r²>	257.599
(<r²>)^1/2	16.050

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HF/3-21G*

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: HF/3-21G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)