CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-398.851393
Energy at 298.15K	-398.864243
HF Energy	-398.851393
Nuclear repulsion energy	399.975974

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4123	3729	94.60
2	A	3824	3458	6.34
3	A	3292	2977	33.22
4	A	3252	2941	53.69
5	A	3241	2931	23.35
6	A	3238	2928	84.95
7	A	3210	2903	39.10
8	A	3201	2895	25.13
9	A	3109	2812	93.67
10	A	2007	1815	369.93
11	A	1671	1511	1.19
12	A	1652	1494	3.09
13	A	1628	1472	2.29
14	A	1611	1457	30.30
15	A	1517	1372	22.52
16	A	1508	1364	12.55
17	A	1467	1327	3.73
18	A	1457	1318	20.27
19	A	1451	1312	4.19
20	A	1394	1261	19.26
21	A	1372	1241	1.75
22	A	1343	1215	12.37
23	A	1324	1197	129.20
24	A	1310	1185	191.84
25	A	1252	1132	18.24
26	A	1213	1097	2.02
27	A	1156	1046	8.37
28	A	1069	967	6.26
29	A	1040	941	13.86
30	A	1002	907	7.08
31	A	977	884	21.43
32	A	962	870	43.52
33	A	922	834	41.11
34	A	851	770	2.60
35	A	816	738	47.66
36	A	733	663	116.98
37	A	679	614	82.94
38	A	640	579	15.75
39	A	550	497	15.42
40	A	540	489	35.61
41	A	378	342	2.12
42	A	282	255	3.65
43	A	192	174	0.41
44	A	43	39	0.40
45	A	32	29	2.04

Unscaled Zero Point Vibrational Energy (zpe) 34264.9 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 30989.2 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/6-311G*

A	B	C
0.12284	0.05708	0.04604

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.053	0.150	0.785
C2	0.924	1.249	0.323
C3	2.020	0.492	-0.463
C4	1.496	-0.943	-0.554
N5	0.713	-1.072	0.664
C6	-1.358	0.175	-0.007
O7	-1.897	1.145	-0.415
O8	-1.893	-1.034	-0.155
H9	-0.360	0.297	1.817
H10	1.344	1.757	1.180
H11	0.416	1.991	-0.275
H12	2.954	0.507	0.085
H13	2.205	0.924	-1.439
H14	2.286	-1.683	-0.580
H15	0.891	-1.073	-1.455
H16	0.143	-1.889	0.682
H17	-2.717	-0.948	-0.609

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5415	2.4436	2.3214	1.4471	1.5269	2.4150	2.3822	1.0860	2.1657	2.1753	3.1081	3.2622	3.2706	2.7217	2.0507	3.2013
C2	1.5415		1.5467	2.4296	2.3556	2.5438	2.9180	3.6579	2.1876	1.0818	1.0795	2.1747	2.2020	3.3569	2.9251	3.2535	4.3537
C3	2.4436	1.5467		1.5303	2.3289	3.4234	3.9719	4.2116	3.3010	2.1817	2.2037	1.0830	1.0832	2.1940	2.1697	3.2403	4.9534
C4	2.3214	2.4296	1.5303		1.4542	3.1137	3.9871	3.4141	3.2564	3.2134	3.1391	2.1535	2.1841	1.0828	1.0929	2.0623	4.2137
N5	1.4471	2.3556	2.3289	1.4542		2.5085	3.5906	2.7323	2.0864	2.9444	3.2172	2.8021	3.2606	2.0972	2.1270	0.9959	3.6607
C6	1.5269	2.5438	3.4234	3.1137	2.5085		1.1829	1.3304	2.0824	3.3488	2.5529	4.3260	3.9122	4.1305	2.9521	2.6431	1.8628
O7	2.4150	2.9180	3.9719	3.9871	3.5906	1.1829		2.1948	2.8391	3.6639	2.4669	4.9188	4.2339	5.0528	3.7124	3.8173	2.2565
O8	2.3822	3.6579	4.2116	3.4141	2.7323	1.3304	2.1948		2.8309	4.4785	3.8076	5.0923	4.7197	4.2512	3.0735	2.3621	0.9443
H9	1.0860	2.1876	3.3010	3.2564	2.0864	2.0824	2.8391	2.8309		2.3320	2.8005	3.7449	4.1912	4.0827	3.7615	2.5136	3.6043
H10	2.1657	1.0818	2.1817	3.2134	2.9444	3.3488	3.6639	4.4785	2.3320		1.7416	2.3146	2.8803	3.9780	3.8941	3.8708	5.1974
H11	2.1753	1.0795	2.2037	3.1391	3.2172	2.5529	2.4669	3.8076	2.8005	1.7416		2.9622	2.3861	4.1339	3.3179	4.0052	4.3088
H12	3.1081	2.1747	1.0830	2.1535	2.8021	4.3260	4.9188	5.0923	3.7449	2.3146	2.9622		1.7484	2.3840	3.0206	3.7413	5.8960
H13	3.2622	2.2020	1.0832	2.1841	3.2606	3.9122	4.2339	4.7197	4.1912	2.8803	2.3861	1.7484		2.7457	2.3903	4.0815	5.3310
H14	3.2706	3.3569	2.1940	1.0828	2.0972	4.1305	5.0528	4.2512	4.0827	3.9780	4.1339	2.3840	2.7457		1.7560	2.4960	5.0574
H15	2.7217	2.9251	2.1697	1.0929	2.1270	2.9521	3.7124	3.0735	3.7615	3.8941	3.3179	3.0206	2.3903	1.7560		2.4070	3.7087
H16	2.0507	3.2535	3.2403	2.0623	0.9959	2.6431	3.8173	2.3621	2.5136	3.8708	4.0052	3.7413	4.0815	2.4960	2.4070		3.2762
H17	3.2013	4.3537	4.9534	4.2137	3.6607	1.8628	2.2565	0.9443	3.6043	5.1974	4.3088	5.8960	5.3310	5.0574	3.7087	3.2762

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.609	C1	C2	H10	110.055
C1	C2	H11	110.957	C1	N5	C4	106.282
C1	N5	H16	112.854	C1	C6	O7	125.573
C1	C6	O8	112.785	C2	C1	N5	103.987
C2	C1	C6	111.995	C2	C1	H9	111.548
C2	C3	C4	104.299	C2	C3	H12	110.332
C2	C3	H13	112.521	C3	C2	H10	110.967
C3	C2	H11	112.893	C3	C4	N5	102.551
C3	C4	H14	113.081	C3	C4	H15	110.503
C4	C3	H12	109.798	C4	C3	H13	112.252
C4	N5	H16	113.317	N5	C1	C6	114.990
N5	C1	H9	110.091	N5	C4	H14	110.660
N5	C4	H15	112.472	C6	C1	H9	104.412
C6	O8	H17	108.775	O7	C6	O8	121.575
H10	C2	H11	107.383	H12	C3	H13	107.637
H14	C4	H15	107.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.158
2	C	-0.446
3	C	-0.413
4	C	-0.242
5	N	-0.630
6	C	0.607
7	O	-0.447
8	O	-0.631
9	H	0.251
10	H	0.230
11	H	0.254
12	H	0.221
13	H	0.218
14	H	0.213
15	H	0.188
16	H	0.345
17	H	0.441

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

	x	y	z	Total
	0.088	-1.389	-0.394	1.447
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.978	6.081	-1.373
y	6.081	-50.540	3.166
z	-1.373	3.166	-47.706

Traceless
	x	y	z
x	3.145	6.081	-1.373
y	6.081	-3.698	3.166
z	-1.373	3.166	0.553

Polar
3z²-r²	1.106
x²-y²	4.563
xy	6.081
xz	-1.373
yz	3.166

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

	x	y	z
x	9.363	-0.041	0.006
y	-0.041	9.004	0.100
z	0.006	0.100	7.579

<r²> (average value of r²) Å²

<r²>	257.781
(<r²>)^1/2	16.056

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)