CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-400.703991
Energy at 298.15K	-400.716270
HF Energy	-400.703991
Nuclear repulsion energy	395.266545

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3576	3555	41.65
2	A	3432	3412	3.69
3	A	3071	3053	18.32
4	A	3049	3032	9.76
5	A	3021	3003	23.63
6	A	3013	2995	50.44
7	A	2998	2981	13.43
8	A	2953	2936	20.72
9	A	2850	2834	82.74
10	A	1774	1764	210.98
11	A	1445	1437	0.83
12	A	1429	1420	5.96
13	A	1409	1401	0.82
14	A	1392	1384	15.60
15	A	1315	1308	16.36
16	A	1309	1301	7.50
17	A	1278	1271	8.18
18	A	1265	1258	8.37
19	A	1254	1247	1.87
20	A	1201	1194	2.25
21	A	1190	1183	2.48
22	A	1164	1158	16.95
23	A	1152	1146	4.66
24	A	1118	1112	83.67
25	A	1109	1103	144.38
26	A	1064	1058	3.54
27	A	1051	1044	5.36
28	A	980	974	4.24
29	A	941	935	6.24
30	A	912	907	3.53
31	A	896	891	4.63
32	A	869	864	57.73
33	A	817	812	20.63
34	A	757	753	1.88
35	A	722	718	34.55
36	A	663	659	87.42
37	A	603	600	36.85
38	A	573	570	12.69
39	A	496	493	32.07
40	A	474	471	12.08
41	A	342	340	2.12
42	A	252	251	2.78
43	A	186	185	0.18
44	A	67	66	0.23
45	A	46	45	1.56

Unscaled Zero Point Vibrational Energy (zpe) 30738.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 30560.5 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 PBEPBE/cc-pVDZ

A	B	C
0.11840	0.05667	0.04555

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.142	0.801
C2	0.911	1.260	0.330
C3	2.014	0.514	-0.476
C4	1.502	-0.936	-0.568
N5	0.743	-1.078	0.678
C6	-1.372	0.170	0.002
O7	-1.926	1.172	-0.412
O8	-1.870	-1.084	-0.164
H9	-0.359	0.290	1.859
H10	1.342	1.787	1.200
H11	0.361	2.005	-0.273
H12	2.975	0.541	0.071
H13	2.180	0.958	-1.476
H14	2.319	-1.682	-0.613
H15	0.874	-1.064	-1.487
H16	0.162	-1.921	0.700
H17	-2.715	-0.975	-0.647

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5485	2.4555	2.3333	1.4609	1.5446	2.4598	2.3970	1.1121	2.1918	2.1891	3.1378	3.2898	3.3078	2.7467	2.0763	3.2323
C2	1.5485		1.5559	2.4448	2.3704	2.5513	2.9345	3.6710	2.2124	1.1050	1.1048	2.2008	2.2269	3.3952	2.9504	3.2896	4.3711
C3	2.4555	1.5559		1.5406	2.3415	3.4362	3.9951	4.2113	3.3364	2.2091	2.2347	1.1065	1.1060	2.2214	2.1935	3.2780	4.9610
C4	2.3333	2.4448	1.5406		1.4658	3.1311	4.0271	3.3990	3.2945	3.2502	3.1676	2.1817	2.2069	1.1078	1.1200	2.0917	4.2179
N5	1.4609	2.3704	2.3415	1.4658		2.5477	3.6578	2.7460	2.1167	2.9729	3.2489	2.8233	3.2939	2.1251	2.1694	1.0244	3.7057
C6	1.5446	2.5513	3.4362	3.1311	2.5477		1.2172	1.3596	2.1192	3.3788	2.5381	4.3632	3.9265	4.1751	2.9639	2.6856	1.8811
O7	2.4598	2.9345	3.9951	4.0271	3.6578	1.2172		2.2698	2.8971	3.6964	2.4381	4.9655	4.2473	5.1195	3.7416	3.8938	2.2993
O8	2.3970	3.6710	4.2113	3.3990	2.7460	1.3596	2.2698		2.8750	4.5191	3.8114	5.1158	4.7215	4.2556	3.0467	2.3613	0.9797
H9	1.1121	2.2124	3.3364	3.2945	2.1167	2.1192	2.8971	2.8750		2.3596	2.8294	3.7915	4.2440	4.1439	3.8145	2.5498	3.6657
H10	2.1918	1.1050	2.2091	3.2502	2.9729	3.3788	3.6964	4.5191	2.3596		1.7842	2.3439	2.9238	4.0340	3.9457	3.9231	5.2447
H11	2.1891	1.1048	2.2347	3.1676	3.2489	2.5381	2.4381	3.8114	2.8294	1.7842		3.0159	2.4186	4.1880	3.3397	4.0494	4.2990
H12	3.1378	2.2008	1.1065	2.1817	2.8233	4.3632	4.9655	5.1158	3.7915	2.3439	3.0159		1.7881	2.4161	3.0685	3.7912	5.9326
H13	3.2898	2.2269	1.1060	2.2069	3.2939	3.9265	4.2473	4.7215	4.2440	2.9238	2.4186	1.7881		2.7805	2.4071	4.1349	5.3281
H14	3.3078	3.3952	2.2214	1.1078	2.1251	4.1751	5.1195	4.2556	4.1439	4.0340	4.1880	2.4161	2.7805		1.7979	2.5375	5.0842
H15	2.7467	2.9504	2.1935	1.1200	2.1694	2.9639	3.7416	3.0467	3.8145	3.9457	3.3397	3.0685	2.4071	1.7979		2.4549	3.6877
H16	2.0763	3.2896	3.2780	2.0917	1.0244	2.6856	3.8938	2.3613	2.5498	3.9231	4.0494	3.7912	4.1349	2.5375	2.4549		3.3147
H17	3.2323	4.3711	4.9610	4.2179	3.7057	1.8811	2.2993	0.9797	3.6657	5.2447	4.2990	5.9326	5.3281	5.0842	3.6877	3.3147

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.553	C1	C2	H10	110.261
C1	C2	H11	110.057	C1	N5	C4	105.734
C1	N5	H16	112.132	C1	C6	O7	125.498
C1	C6	O8	111.089	C2	C1	N5	103.900
C2	C1	C6	111.141	C2	C1	H9	111.454
C2	C3	C4	104.287	C2	C3	H12	110.371
C2	C3	H13	112.461	C3	C2	H10	111.113
C3	C2	H11	113.169	C3	C4	N5	102.279
C3	C4	H14	113.010	C3	C4	H15	110.057
C4	C3	H12	109.928	C4	C3	H13	111.949
C4	N5	H16	113.073	N5	C1	C6	115.896
N5	C1	H9	109.966	N5	C4	H14	110.558
N5	C4	H15	113.386	C6	C1	H9	104.645
C6	O8	H17	105.905	O7	C6	O8	123.398
H10	C2	H11	107.687	H12	C3	H13	107.839
H14	C4	H15	107.616

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.068
2	C	0.016
3	C	-0.024
4	C	0.032
5	N	-0.157
6	C	0.159
7	O	-0.212
8	O	-0.152
9	H	0.038
10	H	0.027
11	H	0.034
12	H	0.031
13	H	0.019
14	H	0.020
15	H	0.007
16	H	0.081
17	H	0.148

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

	x	y	z	Total
	-0.032	-1.321	-0.334	1.363
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.106	5.501	-0.817
y	5.501	-49.067	2.274
z	-0.817	2.274	-47.316

Traceless
	x	y	z
x	2.085	5.501	-0.817
y	5.501	-2.356	2.274
z	-0.817	2.274	0.271

Polar
3z²-r²	0.542
x²-y²	2.961
xy	5.501
xz	-0.817
yz	2.274

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

	x	y	z
x	10.824	0.129	0.105
y	0.129	10.072	0.272
z	0.105	0.272	8.372

<r²> (average value of r²) Å²

<r²>	260.504
(<r²>)^1/2	16.140

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)