CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-73.764093
Energy at 298.15K	-73.776819
HF Energy	-73.764093
Nuclear repulsion energy	217.359833

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4102	3684	120.00
2	A	3812	3423	7.29
3	A	3342	3001	44.89
4	A	3303	2966	67.70
5	A	3279	2945	23.76
6	A	3277	2942	86.98
7	A	3254	2922	80.68
8	A	3251	2919	6.49
9	A	3168	2845	106.02
10	A	1999	1795	381.68
11	A	1669	1499	1.65
12	A	1645	1477	2.47
13	A	1621	1456	1.22
14	A	1596	1433	30.09
15	A	1515	1361	24.21
16	A	1502	1349	22.27
17	A	1457	1308	6.07
18	A	1451	1303	4.58
19	A	1436	1290	20.39
20	A	1397	1254	20.07
21	A	1367	1227	5.83
22	A	1339	1203	13.48
23	A	1314	1180	177.01
24	A	1302	1169	132.11
25	A	1236	1110	14.30
26	A	1195	1073	0.50
27	A	1156	1038	6.34
28	A	1059	951	4.64
29	A	1039	933	17.67
30	A	1003	900	22.05
31	A	980	880	31.03
32	A	961	863	45.29
33	A	912	819	13.67
34	A	831	747	21.29
35	A	813	730	22.39
36	A	724	650	75.13
37	A	668	600	97.84
38	A	632	567	37.74
39	A	556	500	23.91
40	A	516	463	25.67
41	A	374	336	3.26
42	A	275	247	3.00
43	A	169	152	0.86
44	A	49	44	0.23
45	A	30	27	2.24

Unscaled Zero Point Vibrational Energy (zpe) 34286.7 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 30789.4 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-31G*

A	B	C
0.11718	0.05763	0.04706

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.146	0.793
C2	0.937	1.256	0.334
C3	2.036	0.497	-0.469
C4	1.503	-0.949	-0.567
N5	0.724	-1.083	0.667
C6	-1.369	0.175	-0.008
O7	-1.912	1.163	-0.420
O8	-1.917	-1.044	-0.152
H9	-0.361	0.292	1.828
H10	1.365	1.753	1.203
H11	0.428	2.011	-0.257
H12	2.977	0.504	0.080
H13	2.217	0.937	-1.449
H14	2.296	-1.695	-0.603
H15	0.886	-1.072	-1.468
H16	0.153	-1.909	0.686
H17	-2.750	-0.937	-0.608

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5541	2.4620	2.3358	1.4579	1.5446	2.4447	2.4086	1.0909	2.1787	2.1928	3.1290	3.2841	3.2920	2.7333	2.0674	3.2304
C2	1.5541		1.5587	2.4487	2.3730	2.5703	2.9484	3.6980	2.2021	1.0881	1.0854	2.1888	2.2179	3.3816	2.9448	3.2798	4.3928
C3	2.4620	1.5587		1.5441	2.3469	3.4516	4.0040	4.2548	3.3265	2.1962	2.2192	1.0894	1.0896	2.2109	2.1868	3.2662	4.9987
C4	2.3358	2.4487	1.5441		1.4651	3.1345	4.0176	3.4466	3.2787	3.2328	3.1646	2.1689	2.2012	1.0894	1.0992	2.0772	4.2535
N5	1.4579	2.3730	2.3469	1.4651		2.5341	3.6300	2.7662	2.1017	2.9566	3.2433	2.8177	3.2844	2.1115	2.1416	1.0041	3.7042
C6	1.5446	2.5703	3.4516	3.1345	2.5341		1.2004	1.3438	2.0974	3.3807	2.5819	4.3596	3.9397	4.1577	2.9622	2.6717	1.8719
O7	2.4447	2.9484	4.0040	4.0176	3.6300	1.2004		2.2228	2.8666	3.7035	2.4942	4.9581	4.2611	5.0899	3.7309	3.8626	2.2691
O8	2.4086	3.6980	4.2548	3.4466	2.7662	1.3438	2.2228		2.8505	4.5197	3.8529	5.1386	4.7643	4.2875	3.0972	2.3950	0.9554
H9	1.0909	2.2021	3.3265	3.2787	2.1017	2.0974	2.8666	2.8505		2.3463	2.8157	3.7740	4.2194	4.1134	3.7790	2.5314	3.6264
H10	2.1787	1.0881	2.1962	3.2328	2.9566	3.3807	3.7035	4.5197	2.3463		1.7534	2.3277	2.9024	4.0020	3.9169	3.8913	5.2390
H11	2.1928	1.0854	2.2192	3.1646	3.2433	2.5819	2.4942	3.8529	2.8157	1.7534		2.9801	2.4033	4.1647	3.3440	4.0412	4.3497
H12	3.1290	2.1888	1.0894	2.1689	2.8177	4.3596	4.9581	5.1386	3.7740	2.3277	2.9801		1.7616	2.4014	3.0421	3.7639	5.9460
H13	3.2841	2.2179	1.0896	2.2012	3.2844	3.9397	4.2611	4.7643	4.2194	2.9024	2.4033	1.7616		2.7653	2.4098	4.1133	5.3756
H14	3.2920	3.3816	2.2109	1.0894	2.1115	4.1577	5.0899	4.2875	4.1134	4.0020	4.1647	2.4014	2.7653		1.7678	2.5110	5.1033
H15	2.7333	2.9448	2.1868	1.0992	2.1416	2.9622	3.7309	3.0972	3.7790	3.9169	3.3440	3.0421	2.4098	1.7678		2.4252	3.7394
H16	2.0674	3.2798	3.2662	2.0772	1.0041	2.6717	3.8626	2.3950	2.5314	3.8913	4.0412	3.7639	4.1133	2.5110	2.4252		3.3236
H17	3.2304	4.3928	4.9987	4.2535	3.7042	1.8719	2.2691	0.9554	3.6264	5.2390	4.3497	5.9460	5.3756	5.1033	3.7394	3.3236

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.546	C1	C2	H10	109.834
C1	C2	H11	111.114	C1	N5	C4	106.091
C1	N5	H16	112.923	C1	C6	O7	125.429
C1	C6	O8	112.817	C2	C1	N5	103.928
C2	C1	C6	112.089	C2	C1	H9	111.519
C2	C3	C4	104.214	C2	C3	H12	110.233
C2	C3	H13	112.548	C3	C2	H10	110.891
C3	C2	H11	112.907	C3	C4	N5	102.470
C3	C4	H14	113.043	C3	C4	H15	110.508
C4	C3	H12	109.685	C4	C3	H13	112.247
C4	N5	H16	113.216	N5	C1	C6	115.098
N5	C1	H9	110.263	N5	C4	H14	110.639
N5	C4	H15	112.479	C6	C1	H9	104.137
C6	O8	H17	107.812	O7	C6	O8	121.673
H10	C2	H11	107.556	H12	C3	H13	107.891
H14	C4	H15	107.745

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.112
2	C	-0.277
3	C	-0.170
4	C	-0.172
5	N	-0.489
6	C	-0.045
7	O	-0.226
8	O	-0.466
9	H	0.182
10	H	0.119
11	H	0.180
12	H	0.099
13	H	0.127
14	H	0.163
15	H	0.071
16	H	0.328
17	H	0.466

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

	x	y	z	Total
	-0.004	-1.366	-0.323	1.403
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.466	5.876	-1.514
y	5.876	-50.830	3.682
z	-1.514	3.682	-47.671

Traceless
	x	y	z
x	3.784	5.876	-1.514
y	5.876	-4.262	3.682
z	-1.514	3.682	0.477

Polar
3z²-r²	0.955
x²-y²	5.364
xy	5.876
xz	-1.514
yz	3.682

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

	x	y	z
x	9.066	0.043	-0.093
y	0.043	8.917	0.055
z	-0.093	0.055	7.552

<r²> (average value of r²) Å²

<r²>	207.101
(<r²>)^1/2	14.391

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)