CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-398.646979
Energy at 298.15K	-398.659620
HF Energy	-398.646979
Nuclear repulsion energy	393.451416

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4026	3625	108.83
2	A	3864	3479	19.71
3	A	3323	2992	45.48
4	A	3294	2966	40.00
5	A	3283	2956	48.90
6	A	3265	2940	57.89
7	A	3239	2916	48.89
8	A	3233	2911	23.83
9	A	3149	2836	112.25
10	A	1878	1691	331.22
11	A	1682	1515	2.27
12	A	1669	1503	7.45
13	A	1649	1484	3.87
14	A	1606	1446	30.02
15	A	1521	1369	13.59
16	A	1509	1359	9.43
17	A	1489	1341	0.45
18	A	1472	1326	14.39
19	A	1428	1286	46.11
20	A	1406	1266	6.55
21	A	1366	1230	2.67
22	A	1340	1206	6.77
23	A	1317	1186	14.88
24	A	1267	1141	21.90
25	A	1242	1118	130.12
26	A	1229	1106	157.31
27	A	1174	1057	38.42
28	A	1058	952	7.77
29	A	1048	943	19.40
30	A	1007	907	6.20
31	A	986	887	5.67
32	A	949	854	11.48
33	A	883	796	5.95
34	A	852	767	55.98
35	A	745	671	65.55
36	A	678	610	44.34
37	A	653	588	203.68
38	A	580	522	74.27
39	A	564	508	86.70
40	A	475	428	28.26
41	A	346	311	3.69
42	A	272	245	5.15
43	A	202	182	0.41
44	A	39	35	1.15
45	A	34	31	2.16

Unscaled Zero Point Vibrational Energy (zpe) 34143.6 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 30742.9 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/SDD

A	B	C
0.12816	0.05246	0.04264

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.058	0.156	0.790
C2	0.929	1.258	0.322
C3	2.048	0.502	-0.452
C4	1.551	-0.954	-0.551
N5	0.701	-1.087	0.646
C6	-1.371	0.183	-0.002
O7	-1.926	1.176	-0.424
O8	-1.929	-1.052	-0.157
H9	-0.355	0.305	1.821
H10	1.340	1.769	1.180
H11	0.426	1.999	-0.282
H12	2.970	0.533	0.111
H13	2.245	0.933	-1.425
H14	2.355	-1.675	-0.542
H15	0.984	-1.102	-1.472
H16	0.159	-1.927	0.706
H17	-2.777	-1.087	-0.606

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5513	2.4696	2.3701	1.4639	1.5337	2.4500	2.4200	1.0836	2.1694	2.1854	3.1262	3.2880	3.3093	2.7902	2.0966	3.2991
C2	1.5513		1.5573	2.4578	2.3788	2.5594	2.9516	3.7056	2.1917	1.0800	1.0791	2.1770	2.2108	3.3742	2.9649	3.2996	4.4820
C3	2.4696	1.5573		1.5413	2.3553	3.4636	4.0312	4.2802	3.3138	2.1840	2.2139	1.0812	1.0819	2.2000	2.1781	3.2881	5.0820
C4	2.3701	2.4578	1.5413		1.4741	3.1827	4.0792	3.5034	3.2926	3.2325	3.1707	2.1595	2.1926	1.0803	1.0922	2.1128	4.3298
N5	1.4639	2.3788	2.3553	1.4741		2.5152	3.6289	2.7500	2.1055	2.9747	3.2340	2.8392	3.2798	2.1201	2.1376	1.0016	3.6961
C6	1.5337	2.5594	3.4636	3.1827	2.5152		1.2136	1.3635	2.0914	3.3562	2.5702	4.3571	3.9576	4.1984	3.0588	2.7005	1.9878
O7	2.4500	2.9516	4.0312	4.0792	3.6289	1.2136		2.2440	2.8758	3.6868	2.4959	4.9674	4.2960	5.1448	3.8410	3.9054	2.4243
O8	2.4200	3.7056	4.2802	3.5034	2.7500	1.3635	2.2440		2.8694	4.5199	3.8559	5.1563	4.7928	4.3462	3.1966	2.4224	0.9599
H9	1.0836	2.1917	3.3138	3.2926	2.1055	2.0914	2.8758	2.8694		2.3291	2.8105	3.7457	4.2057	4.1049	3.8235	2.5480	3.7008
H10	2.1694	1.0800	2.1840	3.2325	2.9747	3.3562	3.6868	4.5199	2.3291		1.7391	2.3077	2.8807	3.9816	3.9241	3.9089	5.3189
H11	2.1854	1.0791	2.2139	3.1707	3.2340	2.5702	2.4959	3.8559	2.8105	1.7391		2.9625	2.3976	4.1573	3.3675	4.0569	4.4590
H12	3.1262	2.1770	1.0812	2.1595	2.8392	4.3571	4.9674	5.1563	3.7457	2.3077	2.9625		1.7455	2.3834	3.0209	3.7829	6.0138
H13	3.2880	2.2108	1.0819	2.1926	3.2798	3.9576	4.2960	4.7928	4.2057	2.8807	2.3976	1.7455		2.7559	2.3947	4.1322	5.4743
H14	3.3093	3.3742	2.2000	1.0803	2.1201	4.1984	5.1448	4.3462	4.1049	3.9816	4.1573	2.3834	2.7559		1.7531	2.5388	5.1656
H15	2.7902	2.9649	2.1781	1.0922	2.1376	3.0588	3.8410	3.1966	3.8235	3.9241	3.3675	3.0209	2.3947	1.7531		2.4711	3.8591
H16	2.0966	3.2996	3.2881	2.1128	1.0016	2.7005	3.9054	2.4224	2.5480	3.9089	4.0569	3.7829	4.1322	2.5388	2.4711		3.3229
H17	3.2991	4.4820	5.0820	4.3298	3.6961	1.9878	2.4243	0.9599	3.7008	5.3189	4.4590	6.0138	5.4743	5.1656	3.8591	3.3229

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.201	C1	C2	H10	109.770
C1	C2	H11	111.092	C1	N5	C4	107.546
C1	N5	H16	115.218	C1	C6	O7	125.803
C1	C6	O8	113.161	C2	C1	N5	104.131
C2	C1	C6	112.119	C2	C1	H9	111.326
C2	C3	C4	104.971	C2	C3	H12	109.881
C2	C3	H13	112.540	C3	C2	H10	110.510
C3	C2	H11	112.971	C3	C4	N5	102.700
C3	C4	H14	112.932	C3	C4	H15	110.441
C4	C3	H12	109.616	C4	C3	H13	112.227
C4	N5	H16	115.855	N5	C1	C6	114.066
N5	C1	H9	110.595	N5	C4	H14	111.261
N5	C4	H15	111.950	C6	C1	H9	104.776
C6	O8	H17	116.565	O7	C6	O8	120.977
H10	C2	H11	107.310	H12	C3	H13	107.592
H14	C4	H15	107.601

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.067
2	C	-0.392
3	C	-0.350
4	C	-0.216
5	N	-0.604
6	C	0.475
7	O	-0.406
8	O	-0.627
9	H	0.250
10	H	0.199
11	H	0.227
12	H	0.195
13	H	0.179
14	H	0.198
15	H	0.151
16	H	0.349
17	H	0.440

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

	x	y	z	Total
	0.417	-1.260	-0.131	1.334
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.669	6.159	-1.690
y	6.159	-52.368	4.845
z	-1.690	4.845	-48.822

Traceless
	x	y	z
x	5.926	6.159	-1.690
y	6.159	-5.622	4.845
z	-1.690	4.845	-0.304

Polar
3z²-r²	-0.607
x²-y²	7.699
xy	6.159
xz	-1.690
yz	4.845

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

	x	y	z
x	9.076	-0.029	-0.001
y	-0.029	8.645	-0.099
z	-0.001	-0.099	7.106

<r²> (average value of r²) Å²

<r²>	272.143
(<r²>)^1/2	16.497

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HF/SDD

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/SDD

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)