CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-400.754446
Energy at 298.15K	-400.766926
HF Energy	-400.754446
Nuclear repulsion energy	398.806742

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3636	66.14
2	A	3595	3431	5.61
3	A	3173	3028	17.18
4	A	3150	3006	11.19
5	A	3120	2978	23.29
6	A	3115	2973	46.76
7	A	3098	2957	15.88
8	A	3057	2918	19.60
9	A	2966	2831	74.21
10	A	1873	1787	239.86
11	A	1537	1467	0.89
12	A	1518	1449	6.14
13	A	1497	1429	0.71
14	A	1461	1394	23.74
15	A	1393	1329	36.62
16	A	1379	1316	7.16
17	A	1342	1281	12.20
18	A	1332	1271	13.27
19	A	1322	1261	2.09
20	A	1266	1208	6.14
21	A	1256	1199	2.18
22	A	1229	1173	19.41
23	A	1212	1156	10.90
24	A	1187	1133	214.49
25	A	1166	1113	25.80
26	A	1115	1064	1.45
27	A	1092	1042	4.29
28	A	1016	969	5.23
29	A	979	935	5.81
30	A	946	903	3.91
31	A	930	887	3.00
32	A	901	859	61.10
33	A	854	815	29.62
34	A	793	757	2.87
35	A	756	722	43.99
36	A	685	654	107.61
37	A	628	600	48.43
38	A	595	568	16.57
39	A	513	489	32.16
40	A	500	477	17.37
41	A	354	338	2.41
42	A	262	250	3.17
43	A	186	177	0.28
44	A	60	57	0.36
45	A	43	41	1.76

Unscaled Zero Point Vibrational Energy (zpe) 32129.4 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 30661.1 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 HSEh1PBE/6-31G**

A	B	C
0.12016	0.05770	0.04642

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.145	0.802
C2	0.907	1.253	0.325
C3	1.996	0.505	-0.477
C4	1.479	-0.934	-0.564
N5	0.731	-1.070	0.678
C6	-1.355	0.170	0.004
O7	-1.903	1.162	-0.411
O8	-1.852	-1.070	-0.166
H9	-0.355	0.297	1.846
H10	1.337	1.775	1.182
H11	0.363	1.987	-0.273
H12	2.947	0.527	0.061
H13	2.160	0.941	-1.466
H14	2.284	-1.674	-0.612
H15	0.853	-1.058	-1.466
H16	0.152	-1.901	0.704
H17	-2.685	-0.967	-0.647

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5389	2.4393	2.3165	1.4499	1.5302	2.4365	2.3795	1.0990	2.1731	2.1715	3.1106	3.2644	3.2793	2.7207	2.0582	3.2061
C2	1.5389		1.5460	2.4286	2.3561	2.5282	2.9056	3.6397	2.1953	1.0919	1.0919	2.1818	2.2078	3.3677	2.9237	3.2645	4.3325
C3	2.4393	1.5460		1.5310	2.3274	3.4022	3.9546	4.1696	3.3122	2.1912	2.2149	1.0931	1.0928	2.2021	2.1741	3.2532	4.9098
C4	2.3165	2.4286	1.5310		1.4564	3.0940	3.9817	3.3576	3.2693	3.2256	3.1400	2.1631	2.1890	1.0944	1.1054	2.0746	4.1649
N5	1.4499	2.3561	2.3274	1.4564		2.5189	3.6201	2.7175	2.1009	2.9520	3.2226	2.8006	3.2686	2.1073	2.1476	1.0130	3.6653
C6	1.5302	2.5282	3.4022	3.0940	2.5189		1.2066	1.3465	2.1005	3.3483	2.5158	4.3176	3.8870	4.1255	2.9223	2.6545	1.8664
O7	2.4365	2.9056	3.9546	3.9817	3.6201	1.2066		2.2461	2.8699	3.6615	2.4150	4.9142	4.2033	5.0608	3.6924	3.8524	2.2804
O8	2.3795	3.6397	4.1696	3.3576	2.7175	1.3465	2.2461		2.8567	4.4811	3.7764	5.0631	4.6721	4.2031	3.0005	2.3367	0.9671
H9	1.0990	2.1953	3.3122	3.2693	2.1009	2.1005	2.8699	2.8567		2.3423	2.8038	3.7610	4.2083	4.1102	3.7768	2.5285	3.6390
H10	2.1731	1.0919	2.1912	3.2256	2.9520	3.3483	3.6615	4.4811	2.3423		1.7638	2.3254	2.8956	4.0015	3.9076	3.8913	5.1996
H11	2.1715	1.0919	2.2149	3.1400	3.2226	2.5158	2.4150	3.7764	2.8038	1.7638		2.9870	2.3970	4.1482	3.3063	4.0137	4.2605
H12	3.1106	2.1818	1.0931	2.1631	2.8006	4.3176	4.9142	5.0631	3.7610	2.3254	2.9870		1.7672	2.3957	3.0382	3.7580	5.8697
H13	3.2644	2.2078	1.0928	2.1890	3.2686	3.8870	4.2033	4.6721	4.2083	2.8956	2.3970	1.7672		2.7540	2.3884	4.1006	5.2708
H14	3.2793	3.3677	2.2021	1.0944	2.1073	4.1255	5.0608	4.2031	4.1102	4.0015	4.1482	2.3957	2.7540		1.7767	2.5155	5.0185
H15	2.7207	2.9237	2.1741	1.1054	2.1476	2.9223	3.6924	3.0005	3.7768	3.9076	3.3063	3.0382	2.3884	1.7767		2.4307	3.6319
H16	2.0582	3.2645	3.2532	2.0746	1.0130	2.6545	3.8524	2.3367	2.5285	3.8913	4.0137	3.7580	4.1006	2.5155	2.4307		3.2772
H17	3.2061	4.3325	4.9098	4.1649	3.6653	1.8664	2.2804	0.9671	3.6390	5.1996	4.2605	5.8697	5.2708	5.0185	3.6319	3.2772

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.512	C1	C2	H10	110.228
C1	C2	H11	110.109	C1	N5	C4	105.698
C1	N5	H16	112.155	C1	C6	O7	125.400
C1	C6	O8	111.459	C2	C1	N5	104.022
C2	C1	C6	110.929	C2	C1	H9	111.567
C2	C3	C4	104.234	C2	C3	H12	110.352
C2	C3	H13	112.445	C3	C2	H10	111.166
C3	C2	H11	113.085	C3	C4	N5	102.319
C3	C4	H14	112.968	C3	C4	H15	110.061
C4	C3	H12	109.915	C4	C3	H13	111.997
C4	N5	H16	113.081	N5	C1	C6	115.369
N5	C1	H9	110.261	N5	C4	H14	110.598
N5	C4	H15	113.212	C6	C1	H9	104.863
C6	O8	H17	106.392	O7	C6	O8	123.128
H10	C2	H11	107.739	H12	C3	H13	107.889
H14	C4	H15	107.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.074
2	C	-0.257
3	C	-0.249
4	C	-0.108
5	N	-0.512
6	C	0.578
7	O	-0.465
8	O	-0.504
9	H	0.167
10	H	0.139
11	H	0.161
12	H	0.142
13	H	0.131
14	H	0.133
15	H	0.108
16	H	0.271
17	H	0.338

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

	x	y	z	Total
	-0.034	-1.339	-0.431	1.407
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.250	5.858	-1.141
y	5.858	-48.808	2.703
z	-1.141	2.703	-46.805

Traceless
	x	y	z
x	2.557	5.858	-1.141
y	5.858	-2.781	2.703
z	-1.141	2.703	0.224

Polar
3z²-r²	0.448
x²-y²	3.558
xy	5.858
xz	-1.141
yz	2.703

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

	x	y	z
x	9.860	0.008	0.113
y	0.008	9.310	0.163
z	0.113	0.163	7.755

<r²> (average value of r²) Å²

<r²>	256.173
(<r²>)^1/2	16.005

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)