CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-73.587711
Energy at 298.15K	-73.600410
HF Energy	-73.587711
Nuclear repulsion energy	214.377851

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4001	3651	85.54
2	A	3818	3484	9.76
3	A	3277	2990	47.54
4	A	3243	2960	52.69
5	A	3234	2951	36.07
6	A	3218	2936	63.04
7	A	3194	2915	38.73
8	A	3185	2906	31.01
9	A	3091	2821	105.70
10	A	1849	1687	317.89
11	A	1670	1523	2.10
12	A	1658	1513	5.99
13	A	1637	1493	2.64
14	A	1603	1463	28.80
15	A	1506	1374	15.79
16	A	1499	1368	7.30
17	A	1475	1346	0.66
18	A	1459	1331	9.95
19	A	1421	1297	48.73
20	A	1391	1269	6.22
21	A	1356	1238	2.67
22	A	1332	1216	7.93
23	A	1307	1193	14.20
24	A	1260	1150	23.86
25	A	1232	1124	229.24
26	A	1222	1115	58.52
27	A	1165	1063	31.72
28	A	1055	962	7.71
29	A	1036	946	18.52
30	A	1001	914	4.77
31	A	977	891	5.92
32	A	938	856	13.98
33	A	865	789	15.27
34	A	857	782	53.72
35	A	748	683	65.90
36	A	685	625	77.27
37	A	650	593	185.54
38	A	598	546	68.72
39	A	558	509	34.02
40	A	481	439	30.17
41	A	347	316	4.48
42	A	270	246	4.17
43	A	195	178	0.38
44	A	38	35	1.79
45	A	33	30	1.40

Unscaled Zero Point Vibrational Energy (zpe) 33817.0 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 30858.0 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/CEP-121G

A	B	C
0.12493	0.05290	0.04284

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.056	0.155	0.794
C2	0.934	1.262	0.324
C3	2.056	0.503	-0.456
C4	1.553	-0.956	-0.555
N5	0.709	-1.091	0.651
C6	-1.377	0.182	-0.001
O7	-1.933	1.181	-0.425
O8	-1.941	-1.056	-0.158
H9	-0.354	0.303	1.828
H10	1.347	1.773	1.184
H11	0.429	2.004	-0.279
H12	2.982	0.532	0.106
H13	2.251	0.937	-1.431
H14	2.356	-1.683	-0.554
H15	0.978	-1.101	-1.475
H16	0.164	-1.930	0.704
H17	-2.786	-1.075	-0.610

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5578	2.4787	2.3762	1.4700	1.5418	2.4623	2.4342	1.0861	2.1769	2.1922	3.1383	3.2987	3.3193	2.7925	2.0986	3.3074
C2	1.5578		1.5627	2.4649	2.3868	2.5717	2.9645	3.7243	2.2006	1.0825	1.0814	2.1854	2.2172	3.3860	2.9705	3.3052	4.4918
C3	2.4787	1.5627		1.5463	2.3625	3.4778	4.0462	4.3002	3.3264	2.1920	2.2207	1.0841	1.0845	2.2084	2.1853	3.2926	5.0951
C4	2.3762	2.4649	1.5463		1.4785	3.1922	4.0915	3.5180	3.3021	3.2428	3.1786	2.1666	2.1993	1.0830	1.0951	2.1125	4.3416
N5	1.4700	2.3868	2.3625	1.4785		2.5296	3.6477	2.7706	2.1121	2.9830	3.2446	2.8464	3.2901	2.1252	2.1431	1.0012	3.7158
C6	1.5418	2.5717	3.4778	3.1922	2.5296		1.2200	1.3695	2.0987	3.3700	2.5807	4.3749	3.9718	4.2099	3.0604	2.7075	1.9844
O7	2.4623	2.9645	4.0462	4.0915	3.6477	1.2200		2.2537	2.8882	3.7013	2.5055	4.9866	4.3096	5.1594	3.8451	3.9181	2.4198
O8	2.4342	3.7243	4.3002	3.5180	2.7706	1.3695	2.2537		2.8822	4.5405	3.8726	5.1798	4.8126	4.3606	3.2021	2.4360	0.9591
H9	1.0861	2.2006	3.3264	3.3021	2.1121	2.0987	2.8882	2.8822		2.3391	2.8192	3.7620	4.2196	4.1191	3.8285	2.5530	3.7090
H10	2.1769	1.0825	2.1920	3.2428	2.9830	3.3700	3.7013	4.5405	2.3391		1.7427	2.3188	2.8896	3.9980	3.9333	3.9169	5.3308
H11	2.1922	1.0814	2.2207	3.1786	3.2446	2.5807	2.5055	3.8726	2.8192	1.7427		2.9724	2.4047	4.1694	3.3729	4.0635	4.4644
H12	3.1383	2.1854	1.0841	2.1666	2.8464	4.3749	4.9866	5.1798	3.7620	2.3188	2.9724		1.7492	2.3945	3.0312	3.7897	6.0311
H13	3.2987	2.2172	1.0845	2.1993	3.2901	3.9718	4.3096	4.8126	4.2196	2.8896	2.4047	1.7492		2.7644	2.4039	4.1385	5.4858
H14	3.3193	3.3860	2.2084	1.0830	2.1252	4.2099	5.1594	4.3606	4.1191	3.9980	4.1694	2.3945	2.7644		1.7570	2.5398	5.1787
H15	2.7925	2.9705	2.1853	1.0951	2.1431	3.0604	3.8451	3.2021	3.8285	3.9333	3.3729	3.0312	2.4039	1.7570		2.4689	3.8621
H16	2.0986	3.3052	3.2926	2.1125	1.0012	2.7075	3.9181	2.4360	2.5530	3.9169	4.0635	3.7897	4.1385	2.5398	2.4689		3.3405
H17	3.3074	4.4918	5.0951	4.3416	3.7158	1.9844	2.4198	0.9591	3.7090	5.3308	4.4644	6.0311	5.4858	5.1787	3.8621	3.3405

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.182	C1	C2	H10	109.762
C1	C2	H11	111.038	C1	N5	C4	107.397
C1	N5	H16	114.934	C1	C6	O7	125.734
C1	C6	O8	113.328	C2	C1	N5	104.021
C2	C1	C6	112.129	C2	C1	H9	111.432
C2	C3	C4	104.897	C2	C3	H12	109.996
C2	C3	H13	112.508	C3	C2	H10	110.607
C3	C2	H11	112.985	C3	C4	N5	102.688
C3	C4	H14	113.083	C3	C4	H15	110.484
C4	C3	H12	109.660	C4	C3	H13	112.241
C4	N5	H16	115.499	N5	C1	C6	114.235
N5	C1	H9	110.543	N5	C4	H14	111.194
N5	C4	H15	111.901	C6	C1	H9	104.661
C6	O8	H17	115.776	O7	C6	O8	120.885
H10	C2	H11	107.281	H12	C3	H13	107.531
H14	C4	H15	107.541

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.053
2	C	-0.368
3	C	-0.242
4	C	-0.141
5	N	-0.572
6	C	0.252
7	O	-0.291
8	O	-0.535
9	H	0.196
10	H	0.148
11	H	0.204
12	H	0.147
13	H	0.136
14	H	0.149
15	H	0.121
16	H	0.320
17	H	0.423

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

	x	y	z	Total
	0.445	-1.286	-0.174	1.372
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.138	6.323	-1.751
y	6.323	-52.259	4.668
z	-1.751	4.668	-48.669

Traceless
	x	y	z
x	5.326	6.323	-1.751
y	6.323	-5.355	4.668
z	-1.751	4.668	0.029

Polar
3z²-r²	0.059
x²-y²	7.121
xy	6.323
xz	-1.751
yz	4.668

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

	x	y	z
x	9.595	-0.071	0.030
y	-0.071	9.147	-0.059
z	0.030	-0.059	7.764

<r²> (average value of r²) Å²

<r²>	218.791
(<r²>)^1/2	14.792

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HF/CEP-121G

States and conformations

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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)