CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-398.929133
Energy at 298.15K	-398.941927
HF Energy	-398.929133
Nuclear repulsion energy	399.970911

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4110	3725	127.09
2	A	3806	3450	11.31
3	A	3273	2967	23.75
4	A	3233	2930	38.91
5	A	3223	2922	26.73
6	A	3217	2916	71.59
7	A	3193	2894	27.59
8	A	3176	2879	25.55
9	A	3088	2799	81.08
10	A	1984	1799	363.93
11	A	1656	1501	0.78
12	A	1637	1484	3.53
13	A	1615	1464	1.01
14	A	1594	1445	29.94
15	A	1506	1365	23.08
16	A	1496	1356	16.77
17	A	1458	1321	1.80
18	A	1446	1310	27.13
19	A	1441	1306	14.23
20	A	1383	1254	12.49
21	A	1361	1234	1.41
22	A	1333	1208	10.39
23	A	1308	1185	18.45
24	A	1291	1170	268.87
25	A	1244	1127	21.39
26	A	1206	1093	1.48
27	A	1150	1042	8.07
28	A	1064	964	6.43
29	A	1034	937	10.47
30	A	996	903	4.12
31	A	970	880	5.33
32	A	949	860	38.14
33	A	913	827	44.36
34	A	848	768	1.78
35	A	809	733	45.39
36	A	718	650	70.31
37	A	665	602	97.63
38	A	632	573	18.70
39	A	548	496	15.60
40	A	533	483	32.04
41	A	376	340	2.15
42	A	280	254	3.72
43	A	190	172	0.30
44	A	41	37	0.32
45	A	26	24	2.50

Unscaled Zero Point Vibrational Energy (zpe) 34008.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 30824.8 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/Def2TZVPP

A	B	C
0.12363	0.05678	0.04581

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	0.139	0.778
C2	0.922	1.242	0.332
C3	2.026	0.496	-0.450
C4	1.511	-0.938	-0.557
N5	0.713	-1.079	0.648
C6	-1.360	0.172	-0.013
O7	-1.887	1.150	-0.417
O8	-1.919	-1.026	-0.148
H9	-0.367	0.278	1.807
H10	1.334	1.742	1.196
H11	0.416	1.985	-0.263
H12	2.954	0.512	0.105
H13	2.215	0.936	-1.420
H14	2.305	-1.673	-0.580
H15	0.918	-1.062	-1.464
H16	0.151	-1.900	0.660
H17	-2.745	-0.922	-0.595

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5399	2.4426	2.3227	1.4454	1.5275	2.4107	2.3859	1.0845	2.1616	2.1712	3.1053	3.2583	3.2697	2.7236	2.0518	3.2015
C2	1.5399		1.5449	2.4275	2.3523	2.5447	2.9092	3.6673	2.1842	1.0799	1.0779	2.1710	2.1982	3.3526	2.9221	3.2519	4.3578
C3	2.4426	1.5449		1.5281	2.3267	3.4303	3.9680	4.2394	3.2977	2.1777	2.2008	1.0813	1.0813	2.1908	2.1649	3.2392	4.9796
C4	2.3227	2.4275	1.5281		1.4526	3.1268	3.9914	3.4554	3.2559	3.2079	3.1354	2.1501	2.1802	1.0813	1.0910	2.0635	4.2563
N5	1.4454	2.3523	2.3267	1.4526		2.5106	3.5870	2.7505	2.0865	2.9402	3.2104	2.8014	3.2548	2.0961	2.1227	0.9949	3.6781
C6	1.5275	2.5447	3.4303	3.1268	2.5106		1.1819	1.3291	2.0758	3.3445	2.5502	4.3295	3.9173	4.1423	2.9704	2.6511	1.8580
O7	2.4107	2.9092	3.9680	3.9914	3.5870	1.1819		2.1929	2.8313	3.6509	2.4546	4.9111	4.2281	5.0563	3.7231	3.8226	2.2492
O8	2.3859	3.6673	4.2394	3.4554	2.7505	1.3291	2.1929		2.8165	4.4780	3.8118	5.1161	4.7489	4.2942	3.1272	2.3872	0.9447
H9	1.0845	2.1842	3.2977	3.2559	2.0865	2.0758	2.8313	2.8165		2.3263	2.7953	3.7398	4.1851	4.0799	3.7621	2.5151	3.5862
H10	2.1616	1.0799	2.1777	3.2079	2.9402	3.3445	3.6509	4.4780	2.3263		1.7413	2.3086	2.8756	3.9698	3.8881	3.8664	5.1904
H11	2.1712	1.0779	2.2008	3.1354	3.2104	2.5502	2.4546	3.8118	2.7953	1.7413		2.9576	2.3816	4.1285	3.3135	4.0014	4.3067
H12	3.1053	2.1710	1.0813	2.1501	2.8014	4.3295	4.9111	5.1161	3.7398	2.3086	2.9576		1.7470	2.3798	3.0144	3.7394	5.9180
H13	3.2583	2.1982	1.0813	2.1802	3.2548	3.9173	4.2281	4.7489	4.1851	2.8756	2.3816	1.7470		2.7424	2.3829	4.0780	5.3599
H14	3.2697	3.3526	2.1908	1.0813	2.0961	4.1423	5.0563	4.2942	4.0799	3.9698	4.1285	2.3798	2.7424		1.7541	2.4960	5.1049
H15	2.7236	2.9221	2.1649	1.0910	2.1227	2.9704	3.7231	3.1272	3.7621	3.8881	3.3135	3.0144	2.3829	1.7541		2.4092	3.7673
H16	2.0518	3.2519	3.2392	2.0635	0.9949	2.6511	3.8226	2.3872	2.5151	3.8664	4.0014	3.7394	4.0780	2.4960	2.4092		3.3037
H17	3.2015	4.3578	4.9796	4.2563	3.6781	1.8580	2.2492	0.9447	3.5862	5.1904	4.3067	5.9180	5.3599	5.1049	3.7673	3.3037

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.710	C1	C2	H10	109.952
C1	C2	H11	110.837	C1	N5	C4	106.545
C1	N5	H16	113.159	C1	C6	O7	125.204
C1	C6	O8	113.101	C2	C1	N5	103.945
C2	C1	C6	112.115	C2	C1	H9	111.480
C2	C3	C4	104.355	C2	C3	H12	110.261
C2	C3	H13	112.455	C3	C2	H10	110.877
C3	C2	H11	112.874	C3	C4	N5	102.596
C3	C4	H14	113.076	C3	C4	H15	110.377
C4	C3	H12	109.783	C4	C3	H13	112.205
C4	N5	H16	113.624	N5	C1	C6	115.215
N5	C1	H9	110.312	N5	C4	H14	110.782
N5	C4	H15	112.353	C6	C1	H9	103.970
C6	O8	H17	108.413	O7	C6	O8	121.584
H10	C2	H11	107.599	H12	C3	H13	107.773
H14	C4	H15	107.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.193
2	C	-0.149
3	C	-0.091
4	C	-0.015
5	N	-0.318
6	C	0.431
7	O	-0.447
8	O	-0.390
9	H	0.068
10	H	0.059
11	H	0.090
12	H	0.050
13	H	0.054
14	H	0.063
15	H	0.042
16	H	0.128
17	H	0.232

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

	x	y	z	Total
	0.281	-1.470	-0.275	1.522
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.170	6.106	-1.403
y	6.106	-50.344	3.070
z	-1.403	3.070	-47.721

Traceless
	x	y	z
x	2.862	6.106	-1.403
y	6.106	-3.398	3.070
z	-1.403	3.070	0.536

Polar
3z²-r²	1.072
x²-y²	4.174
xy	6.106
xz	-1.403
yz	3.070

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

	x	y	z
x	10.269	-0.048	-0.026
y	-0.048	9.746	0.084
z	-0.026	0.084	8.355

<r²> (average value of r²) Å²

<r²>	258.461
(<r²>)^1/2	16.077

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)