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	-400.736311
Energy at 298.15K	-400.748783
HF Energy	-400.736311
Nuclear repulsion energy	398.652127

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	3741	3558	62.69
2	A	3573	3398	4.38
3	A	3176	3020	18.47
4	A	3151	2997	12.08
5	A	3126	2972	24.99
6	A	3121	2968	46.60
7	A	3103	2951	16.65
8	A	3062	2912	19.96
9	A	2972	2826	74.66
10	A	1875	1783	241.61
11	A	1553	1477	0.94
12	A	1535	1460	6.03
13	A	1515	1440	0.82
14	A	1473	1401	22.65
15	A	1398	1330	28.74
16	A	1388	1320	7.44
17	A	1352	1286	10.62
18	A	1344	1278	13.82
19	A	1332	1267	2.16
20	A	1274	1212	6.06
21	A	1264	1202	2.41
22	A	1235	1175	18.78
23	A	1220	1160	13.08
24	A	1194	1135	219.79
25	A	1172	1114	25.87
26	A	1123	1068	2.07
27	A	1098	1045	5.08
28	A	1020	970	5.14
29	A	983	935	6.54
30	A	950	903	4.59
31	A	934	888	3.47
32	A	907	863	64.25
33	A	858	815	29.10
34	A	796	757	2.53
35	A	759	722	42.21
36	A	690	656	111.63
37	A	630	599	45.96
38	A	598	568	15.98
39	A	513	488	33.55
40	A	500	475	15.87
41	A	353	336	2.36
42	A	261	248	3.09
43	A	186	177	0.29
44	A	59	56	0.29
45	A	42	40	1.82

Unscaled Zero Point Vibrational Energy (zpe) 32203.5 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 30625.5 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 HSEh1PBE/6-31G*

A	B	C
0.12017	0.05763	0.04637

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	-0.049	0.147	0.801
C2	0.908	1.253	0.324
C3	1.997	0.504	-0.478
C4	1.479	-0.934	-0.563
N5	0.731	-1.069	0.679
C6	-1.356	0.170	0.004
O7	-1.906	1.161	-0.410
O8	-1.851	-1.071	-0.166
H9	-0.352	0.298	1.847
H10	1.339	1.775	1.182
H11	0.366	1.989	-0.275
H12	2.949	0.526	0.060
H13	2.161	0.940	-1.468
H14	2.283	-1.677	-0.609
H15	0.851	-1.060	-1.465
H16	0.151	-1.900	0.704
H17	-2.687	-0.968	-0.647

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5393	2.4399	2.3167	1.4502	1.5306	2.4380	2.3800	1.0994	2.1738	2.1734	3.1117	3.2654	3.2793	2.7209	2.0593	3.2094
C2	1.5393		1.5463	2.4289	2.3562	2.5299	2.9101	3.6410	2.1960	1.0927	1.0924	2.1826	2.2087	3.3683	2.9250	3.2657	4.3367
C3	2.4399	1.5463		1.5313	2.3274	3.4037	3.9590	4.1699	3.3121	2.1918	2.2152	1.0938	1.0936	2.2031	2.1757	3.2539	4.9134
C4	2.3167	2.4289	1.5313		1.4564	3.0947	3.9843	3.3566	3.2685	3.2260	3.1412	2.1638	2.1897	1.0950	1.1060	2.0745	4.1674
N5	1.4502	2.3562	2.3274	1.4564		2.5196	3.6218	2.7171	2.0993	2.9518	3.2242	2.8009	3.2693	2.1063	2.1477	1.0141	3.6684
C6	1.5306	2.5299	3.4037	3.0947	2.5196		1.2066	1.3473	2.1029	3.3506	2.5197	4.3197	3.8889	4.1261	2.9224	2.6549	1.8691
O7	2.4380	2.9101	3.9590	3.9843	3.6218	1.2066		2.2462	2.8733	3.6667	2.4222	4.9192	4.2083	5.0636	3.6945	3.8531	2.2806
O8	2.3800	3.6410	4.1699	3.3566	2.7171	1.3473	2.2462		2.8587	4.4829	3.7804	5.0638	4.6728	4.2015	2.9985	2.3351	0.9704
H9	1.0994	2.1960	3.3121	3.2685	2.0993	2.1029	2.8733	2.8587		2.3425	2.8070	3.7607	4.2092	4.1081	3.7767	2.5283	3.6439
H10	2.1738	1.0927	2.1918	3.2260	2.9518	3.3506	3.6667	4.4829	2.3425		1.7647	2.3259	2.8971	4.0017	3.9093	3.8925	5.2045
H11	2.1734	1.0924	2.2152	3.1412	3.2242	2.5197	2.4222	3.7804	2.8070	1.7647		2.9874	2.3970	4.1498	3.3087	4.0164	4.2670
H12	3.1117	2.1826	1.0938	2.1638	2.8009	4.3197	4.9192	5.0638	3.7607	2.3259	2.9874		1.7686	2.3964	3.0402	3.7590	5.8738
H13	3.2654	2.2087	1.0936	2.1897	3.2693	3.8889	4.2083	4.6728	4.2092	2.8971	2.3970	1.7686		2.7561	2.3904	4.1016	5.2745
H14	3.2793	3.3683	2.2031	1.0950	2.1063	4.1261	5.0636	4.2015	4.1081	4.0017	4.1498	2.3964	2.7561		1.7782	2.5140	5.0205
H15	2.7209	2.9250	2.1757	1.1060	2.1477	2.9224	3.6945	2.9985	3.7767	3.9093	3.3087	3.0402	2.3904	1.7782		2.4294	3.6329
H16	2.0593	3.2657	3.2539	2.0745	1.0141	2.6549	3.8531	2.3351	2.5283	3.8925	4.0164	3.7590	4.1016	2.5140	2.4294		3.2788
H17	3.2094	4.3367	4.9134	4.1674	3.6684	1.8691	2.2806	0.9704	3.6439	5.2045	4.2670	5.8738	5.2745	5.0205	3.6329	3.2788

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	110.210
C1	C2	H11	110.193	C1	N5	C4	105.697
C1	N5	H16	112.155	C1	C6	O7	125.498
C1	C6	O8	111.416	C2	C1	N5	103.991
C2	C1	C6	110.997	C2	C1	H9	111.570
C2	C3	C4	104.228	C2	C3	H12	110.351
C2	C3	H13	112.446	C3	C2	H10	111.150
C3	C2	H11	113.046	C3	C4	N5	102.309
C3	C4	H14	112.993	C3	C4	H15	110.131
C4	C3	H12	109.912	C4	C3	H13	111.992
C4	N5	H16	112.992	N5	C1	C6	115.371
N5	C1	H9	110.085	N5	C4	H14	110.486
N5	C4	H15	113.180	C6	C1	H9	104.992
C6	O8	H17	106.361	O7	C6	O8	123.072
H10	C2	H11	107.730	H12	C3	H13	107.902
H14	C4	H15	107.789

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.112
2	C	-0.348
3	C	-0.328
4	C	-0.193
5	N	-0.568
6	C	0.574
7	O	-0.461
8	O	-0.589
9	H	0.206
10	H	0.180
11	H	0.204
12	H	0.180
13	H	0.172
14	H	0.174
15	H	0.147
16	H	0.335
17	H	0.427

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

	x	y	z	Total
	-0.041	-1.320	-0.454	1.397
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.300	5.883	-1.129
y	5.883	-48.836	2.698
z	-1.129	2.698	-46.848

Traceless
	x	y	z
x	2.542	5.883	-1.129
y	5.883	-2.762	2.698
z	-1.129	2.698	0.220

Polar
3z²-r²	0.440
x²-y²	3.536
xy	5.883
xz	-1.129
yz	2.698

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

	x	y	z
x	9.767	-0.003	0.126
y	-0.003	9.228	0.163
z	0.126	0.163	7.669

<r²> (average value of r²) Å²

<r²>	256.407
(<r²>)^1/2	16.013

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)