CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-400.769022
Energy at 298.15K	-400.781483
HF Energy	-400.769022
Nuclear repulsion energy	397.864872

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3648	74.41
2	A	3587	3449	8.05
3	A	3166	3044	17.40
4	A	3140	3020	11.87
5	A	3115	2995	27.73
6	A	3110	2990	38.48
7	A	3090	2971	19.66
8	A	3053	2936	19.52
9	A	2963	2850	76.09
10	A	1833	1762	273.26
11	A	1510	1452	0.54
12	A	1493	1436	6.96
13	A	1473	1417	1.04
14	A	1449	1393	27.14
15	A	1373	1320	32.03
16	A	1359	1307	3.86
17	A	1325	1274	13.29
18	A	1317	1267	7.89
19	A	1305	1254	1.46
20	A	1255	1207	7.67
21	A	1243	1195	2.09
22	A	1218	1172	17.87
23	A	1198	1152	16.87
24	A	1177	1131	210.52
25	A	1161	1117	23.60
26	A	1105	1062	1.03
27	A	1090	1048	4.60
28	A	1010	971	4.03
29	A	979	942	9.10
30	A	945	909	3.30
31	A	927	891	1.36
32	A	891	857	48.01
33	A	845	813	27.22
34	A	789	759	1.91
35	A	750	721	37.07
36	A	672	646	88.07
37	A	626	602	53.15
38	A	591	569	16.53
39	A	507	488	30.81
40	A	499	480	15.17
41	A	350	337	2.25
42	A	258	248	2.98
43	A	183	176	0.18
44	A	56	54	0.26
45	A	35	33	2.35

Unscaled Zero Point Vibrational Energy (zpe) 31906.8 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 30681.6 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.12084	0.05699	0.04583

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.142	0.793
C2	0.911	1.250	0.328
C3	2.007	0.507	-0.469
C4	1.497	-0.933	-0.563
N5	0.732	-1.075	0.670
C6	-1.360	0.170	-0.001
O7	-1.906	1.164	-0.410
O8	-1.875	-1.066	-0.163
H9	-0.360	0.289	1.840
H10	1.335	1.768	1.195
H11	0.373	1.990	-0.273
H12	2.958	0.530	0.077
H13	2.175	0.949	-1.459
H14	2.306	-1.674	-0.602
H15	0.876	-1.060	-1.472
H16	0.158	-1.910	0.691
H17	-2.715	-0.960	-0.630

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5392	2.4418	2.3219	1.4519	1.5310	2.4361	2.3875	1.1019	2.1739	2.1756	3.1170	3.2673	3.2861	2.7266	2.0653	3.2151
C2	1.5392		1.5460	2.4298	2.3566	2.5359	2.9137	3.6561	2.1969	1.0956	1.0952	2.1844	2.2092	3.3705	2.9286	3.2689	4.3531
C3	2.4418	1.5460		1.5304	2.3293	3.4157	3.9687	4.2000	3.3147	2.1939	2.2160	1.0969	1.0967	2.2049	2.1770	3.2570	4.9473
C4	2.3219	2.4298	1.5304		1.4582	3.1131	4.0004	3.3985	3.2744	3.2270	3.1455	2.1645	2.1916	1.0978	1.1082	2.0788	4.2126
N5	1.4519	2.3566	2.3293	1.4582		2.5242	3.6245	2.7366	2.1032	2.9529	3.2269	2.8076	3.2724	2.1107	2.1470	1.0137	3.6854
C6	1.5310	2.5359	3.4157	3.1131	2.5242		1.2062	1.3484	2.0984	3.3537	2.5279	4.3331	3.9016	4.1469	2.9446	2.6660	1.8731
O7	2.4361	2.9137	3.9687	4.0004	3.6245	1.2062		2.2436	2.8669	3.6675	2.4282	4.9295	4.2191	5.0828	3.7164	3.8631	2.2831
O8	2.3875	3.6561	4.2000	3.3985	2.7366	1.3484	2.2436		2.8534	4.4922	3.7955	5.0954	4.7054	4.2482	3.0468	2.3612	0.9669
H9	1.1019	2.1969	3.3147	3.2744	2.1032	2.0984	2.8669	2.8534		2.3402	2.8105	3.7655	4.2126	4.1145	3.7843	2.5352	3.6340
H10	2.1739	1.0956	2.1939	3.2270	2.9529	3.3537	3.6675	4.4922	2.3402		1.7701	2.3272	2.9018	4.0021	3.9142	3.8945	5.2131
H11	2.1756	1.0952	2.2160	3.1455	3.2269	2.5279	2.4282	3.7955	2.8105	1.7701		2.9897	2.3951	4.1560	3.3154	4.0238	4.2856
H12	3.1170	2.1844	1.0969	2.1645	2.8076	4.3331	4.9295	5.0954	3.7655	2.3272	2.9897		1.7743	2.3962	3.0435	3.7645	5.9078
H13	3.2673	2.2092	1.0967	2.1916	3.2724	3.9016	4.2191	4.7054	4.2126	2.9018	2.3951	1.7743		2.7623	2.3919	4.1066	5.3141
H14	3.2861	3.3705	2.2049	1.0978	2.1107	4.1469	5.0828	4.2482	4.1145	4.0021	4.1560	2.3962	2.7623		1.7837	2.5185	5.0719
H15	2.7266	2.9286	2.1770	1.1082	2.1470	2.9446	3.7164	3.0468	3.7843	3.9142	3.3154	3.0435	2.3919	1.7837		2.4330	3.6896
H16	2.0653	3.2689	3.2570	2.0788	1.0137	2.6660	3.8631	2.3612	2.5352	3.8945	4.0238	3.7645	4.1066	2.5185	2.4330		3.3018
H17	3.2151	4.3531	4.9473	4.2126	3.6854	1.8731	2.2831	0.9669	3.6340	5.2131	4.2856	5.9078	5.3141	5.0719	3.6896	3.3018

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.643	C1	C2	H10	110.055
C1	C2	H11	110.208	C1	N5	C4	105.859
C1	N5	H16	112.569	C1	C6	O7	125.329
C1	C6	O8	111.869	C2	C1	N5	103.934
C2	C1	C6	111.372	C2	C1	H9	111.498
C2	C3	C4	104.339	C2	C3	H12	110.332
C2	C3	H13	112.323	C3	C2	H10	111.163
C3	C2	H11	112.966	C3	C4	N5	102.381
C3	C4	H14	113.027	C3	C4	H15	110.157
C4	C3	H12	109.844	C4	C3	H13	112.015
C4	N5	H16	113.262	N5	C1	C6	115.577
N5	C1	H9	110.132	N5	C4	H14	110.547
N5	C4	H15	112.849	C6	C1	H9	104.504
C6	O8	H17	106.841	O7	C6	O8	122.767
H10	C2	H11	107.797	H12	C3	H13	107.973
H14	C4	H15	107.914

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.238
2	C	0.716
3	C	0.651
4	C	0.953
5	N	-0.399
6	C	1.028
7	O	-0.624
8	O	-0.581
9	H	-0.291
10	H	-0.230
11	H	-0.359
12	H	-0.292
13	H	-0.244
14	H	-0.345
15	H	-0.349
16	H	-0.053
17	H	0.181

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

	x	y	z	Total
	0.236	-1.353	-0.349	1.417
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.794	6.001	-1.337
y	6.001	-50.076	2.776
z	-1.337	2.776	-47.997

Traceless
	x	y	z
x	2.242	6.001	-1.337
y	6.001	-2.680	2.776
z	-1.337	2.776	0.438

Polar
3z²-r²	0.876
x²-y²	3.282
xy	6.001
xz	-1.337
yz	2.776

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

	x	y	z
x	11.887	-0.017	0.116
y	-0.017	11.137	0.101
z	0.116	0.101	9.580

<r²> (average value of r²) Å²

<r²>	259.124
(<r²>)^1/2	16.097

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBE1PBE/aug-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: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)