CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-400.703674
Energy at 298.15K	-400.716177
HF Energy	-400.703674
Nuclear repulsion energy	398.705800

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3572	64.05
2	A	3577	3410	4.70
3	A	3177	3028	17.56
4	A	3154	3006	11.25
5	A	3127	2980	25.28
6	A	3122	2976	43.87
7	A	3105	2959	15.79
8	A	3065	2921	19.03
9	A	2976	2836	72.65
10	A	1878	1790	241.85
11	A	1553	1480	0.91
12	A	1535	1463	6.20
13	A	1514	1443	0.84
14	A	1473	1404	23.22
15	A	1399	1334	30.86
16	A	1389	1324	7.04
17	A	1352	1289	11.28
18	A	1344	1281	13.48
19	A	1332	1270	2.18
20	A	1275	1215	6.44
21	A	1265	1206	2.12
22	A	1236	1178	18.88
23	A	1220	1163	14.17
24	A	1195	1139	216.34
25	A	1174	1119	25.15
26	A	1123	1070	1.83
27	A	1100	1048	4.85
28	A	1021	973	5.08
29	A	985	938	6.52
30	A	951	907	4.78
31	A	935	891	3.30
32	A	908	866	65.72
33	A	858	818	28.21
34	A	796	758	2.66
35	A	760	724	42.15
36	A	691	659	111.94
37	A	630	600	45.94
38	A	598	570	15.94
39	A	514	490	33.84
40	A	500	477	15.76
41	A	354	337	2.25
42	A	262	249	3.09
43	A	186	177	0.30
44	A	58	56	0.29
45	A	42	40	1.81

Unscaled Zero Point Vibrational Energy (zpe) 32227.1 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 30715.7 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/6-31G**

A	B	C
0.12012	0.05767	0.04641

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.146	0.801
C2	0.908	1.253	0.324
C3	1.997	0.504	-0.478
C4	1.479	-0.934	-0.564
N5	0.732	-1.069	0.679
C6	-1.356	0.170	0.003
O7	-1.907	1.161	-0.410
O8	-1.851	-1.071	-0.165
H9	-0.352	0.297	1.847
H10	1.339	1.775	1.182
H11	0.366	1.989	-0.275
H12	2.949	0.526	0.061
H13	2.161	0.940	-1.468
H14	2.283	-1.676	-0.610
H15	0.851	-1.060	-1.465
H16	0.152	-1.901	0.704
H17	-2.688	-0.967	-0.646

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5391	2.4394	2.3161	1.4501	1.5308	2.4382	2.3799	1.0995	2.1736	2.1734	3.1114	3.2649	3.2787	2.7202	2.0593	3.2089
C2	1.5391		1.5460	2.4284	2.3558	2.5301	2.9105	3.6411	2.1957	1.0928	1.0925	2.1824	2.2084	3.3678	2.9247	3.2655	4.3364
C3	2.4394	1.5460		1.5311	2.3270	3.4035	3.9592	4.1702	3.3116	2.1916	2.2148	1.0940	1.0937	2.2028	2.1758	3.2536	4.9135
C4	2.3161	2.4284	1.5311		1.4562	3.0944	3.9844	3.3569	3.2679	3.2255	3.1409	2.1637	2.1897	1.0951	1.1060	2.0743	4.1678
N5	1.4501	2.3558	2.3270	1.4562		2.5200	3.6223	2.7180	2.0990	2.9510	3.2241	2.8003	3.2691	2.1059	2.1477	1.0142	3.6691
C6	1.5308	2.5301	3.4035	3.0944	2.5200		1.2067	1.3471	2.1031	3.3508	2.5200	4.3197	3.8885	4.1260	2.9218	2.6556	1.8682
O7	2.4382	2.9105	3.9592	3.9844	3.6223	1.2067		2.2461	2.8733	3.6672	2.4228	4.9196	4.2084	5.0639	3.6945	3.8539	2.2795
O8	2.3799	3.6411	4.1702	3.3569	2.7180	1.3471	2.2461		2.8584	4.4828	3.7808	5.0641	4.6731	4.2021	2.9987	2.3363	0.9703
H9	1.0995	2.1957	3.3116	3.2679	2.0990	2.1031	2.8733	2.8584		2.3420	2.8070	3.7603	4.2088	4.1075	3.7761	2.5280	3.6430
H10	2.1736	1.0928	2.1916	3.2255	2.9510	3.3508	3.6672	4.4828	2.3420		1.7651	2.3256	2.8971	4.0010	3.9091	3.8918	5.2039
H11	2.1734	1.0925	2.2148	3.1409	3.2241	2.5200	2.4228	3.7808	2.8070	1.7651		2.9872	2.3965	4.1495	3.3086	4.0167	4.2668
H12	3.1114	2.1824	1.0940	2.1637	2.8003	4.3197	4.9196	5.0641	3.7603	2.3256	2.9872		1.7689	2.3960	3.0404	3.7584	5.8739
H13	3.2649	2.2084	1.0937	2.1897	3.2691	3.8885	4.2084	4.6731	4.2088	2.8971	2.3965	1.7689		2.7561	2.3905	4.1015	5.2746
H14	3.2787	3.3678	2.2028	1.0951	2.1059	4.1260	5.0639	4.2021	4.1075	4.0010	4.1495	2.3960	2.7561		1.7786	2.5136	5.0213
H15	2.7202	2.9247	2.1758	1.1060	2.1477	2.9218	3.6945	2.9987	3.7761	3.9091	3.3086	3.0404	2.3905	1.7786		2.4295	3.6334
H16	2.0593	3.2655	3.2536	2.0743	1.0142	2.6556	3.8539	2.3363	2.5280	3.8918	4.0167	3.7584	4.1015	2.5136	2.4295		3.2801
H17	3.2089	4.3364	4.9135	4.1678	3.6691	1.8682	2.2795	0.9703	3.6430	5.2039	4.2668	5.8739	5.2746	5.0213	3.6334	3.2801

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.508	C1	C2	H10	110.202
C1	C2	H11	110.206	C1	N5	C4	105.676
C1	N5	H16	112.159	C1	C6	O7	125.497
C1	C6	O8	111.414	C2	C1	N5	103.983
C2	C1	C6	111.007	C2	C1	H9	111.554
C2	C3	C4	104.223	C2	C3	H12	110.350
C2	C3	H13	112.438	C3	C2	H10	111.146
C3	C2	H11	113.036	C3	C4	N5	102.303
C3	C4	H14	112.975	C3	C4	H15	110.146
C4	C3	H12	109.909	C4	C3	H13	111.992
C4	N5	H16	112.987	N5	C1	C6	115.403
N5	C1	H9	110.065	N5	C4	H14	110.465
N5	C4	H15	113.194	C6	C1	H9	104.992
C6	O8	H17	106.310	O7	C6	O8	123.073
H10	C2	H11	107.741	H12	C3	H13	107.916
H14	C4	H15	107.805

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.120
2	C	-0.353
3	C	-0.335
4	C	-0.198
5	N	-0.571
6	C	0.578
7	O	-0.462
8	O	-0.591
9	H	0.210
10	H	0.184
11	H	0.207
12	H	0.184
13	H	0.175
14	H	0.177
15	H	0.150
16	H	0.337
17	H	0.428

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

	x	y	z	Total
	-0.041	-1.324	-0.457	1.401
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.310	5.885	-1.134
y	5.885	-48.806	2.688
z	-1.134	2.688	-46.830

Traceless
	x	y	z
x	2.507	5.885	-1.134
y	5.885	-2.735	2.688
z	-1.134	2.688	0.228

Polar
3z²-r²	0.456
x²-y²	3.495
xy	5.885
xz	-1.134
yz	2.688

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

	x	y	z
x	9.745	-0.008	0.124
y	-0.008	9.215	0.162
z	0.124	0.162	7.659

<r²> (average value of r²) Å²

<r²>	256.274
(<r²>)^1/2	16.009

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBE1PBE/6-31G**

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: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)