CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-401.043322
Energy at 298.15K	-401.055571
HF Energy	-401.043322
Nuclear repulsion energy	393.062636

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 TPSSh/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3577	3441	22.89
2	A	3546	3411	2.43
3	A	3151	3031	31.77
4	A	3127	3008	15.38
5	A	3108	2991	39.11
6	A	3096	2978	39.53
7	A	3078	2961	23.34
8	A	3044	2929	21.39
9	A	2938	2827	96.79
10	A	1720	1655	182.63
11	A	1571	1512	2.17
12	A	1559	1500	7.83
13	A	1542	1483	1.40
14	A	1472	1416	13.41
15	A	1386	1333	8.39
16	A	1370	1318	1.01
17	A	1361	1309	4.50
18	A	1349	1298	5.34
19	A	1329	1279	29.67
20	A	1279	1231	1.82
21	A	1251	1204	1.63
22	A	1225	1179	9.77
23	A	1216	1170	5.35
24	A	1153	1109	19.49
25	A	1131	1088	12.98
26	A	1103	1062	118.47
27	A	1082	1041	127.81
28	A	999	961	12.42
29	A	962	925	11.00
30	A	936	900	1.66
31	A	916	881	6.38
32	A	869	836	16.49
33	A	819	788	45.38
34	A	781	751	1.89
35	A	705	678	54.36
36	A	662	637	135.92
37	A	619	596	66.99
38	A	564	543	58.24
39	A	497	478	24.05
40	A	479	461	35.30
41	A	332	320	4.25
42	A	252	242	2.76
43	A	171	165	0.58
44	A	52	50	1.08
45	A	25	25	0.91

Unscaled Zero Point Vibrational Energy (zpe) 31701.5 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 30500.0 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 TPSSh/6-31G

A	B	C
0.11808	0.05564	0.04458

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.059	0.150	0.805
C2	0.912	1.264	0.329
C3	2.027	0.514	-0.467
C4	1.529	-0.945	-0.566
N5	0.723	-1.087	0.666
C6	-1.368	0.178	0.001
O7	-1.928	1.191	-0.422
O8	-1.888	-1.088	-0.163
H9	-0.359	0.296	1.852
H10	1.334	1.784	1.191
H11	0.379	2.002	-0.276
H12	2.969	0.547	0.089
H13	2.204	0.953	-1.453
H14	2.344	-1.674	-0.585
H15	0.932	-1.081	-1.487
H16	0.164	-1.937	0.717
H17	-2.744	-1.076	-0.645

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5525	2.4704	2.3664	1.4702	1.5370	2.4661	2.4114	1.0985	2.1816	2.1888	3.1366	3.2957	3.3214	2.7845	2.1006	3.2889
C2	1.5525		1.5618	2.4613	2.3823	2.5464	2.9383	3.6891	2.2069	1.0924	1.0926	2.1917	2.2222	3.3933	2.9658	3.3096	4.4486
C3	2.4704	1.5618		1.5444	2.3550	3.4440	4.0133	4.2410	3.3340	2.2005	2.2285	1.0937	1.0935	2.2136	2.1873	3.2981	5.0326
C4	2.3664	2.4613	1.5444		1.4787	3.1587	4.0663	3.4438	3.3088	3.2510	3.1762	2.1734	2.2004	1.0934	1.1066	2.1194	4.2761
N5	1.4702	2.3823	2.3550	1.4787		2.5335	3.6608	2.7399	2.1190	2.9816	3.2476	2.8360	3.2925	2.1295	2.1636	1.0186	3.7071
C6	1.5370	2.5464	3.4440	3.1587	2.5335		1.2315	1.3782	2.1121	3.3614	2.5409	4.3536	3.9332	4.1895	3.0153	2.7084	1.9708
O7	2.4661	2.9383	4.0133	4.0663	3.6608	1.2315		2.2931	2.9038	3.6875	2.4504	4.9656	4.2652	5.1461	3.8051	3.9314	2.4197
O8	2.4114	3.6891	4.2410	3.4438	2.7399	1.3782	2.2931		2.8836	4.5235	3.8339	5.1305	4.7504	4.2929	3.1156	2.3890	0.9825
H9	1.0985	2.2069	3.3340	3.3088	2.1190	2.1121	2.9038	2.8836		2.3482	2.8251	3.7739	4.2327	4.1378	3.8359	2.5591	3.7162
H10	2.1816	1.0924	2.2005	3.2510	2.9816	3.3614	3.6875	4.5235	2.3482		1.7643	2.3278	2.9047	4.0160	3.9426	3.9290	5.3091
H11	2.1888	1.0926	2.2285	3.1762	3.2476	2.5409	2.4504	3.8339	2.8251	1.7643		2.9929	2.4111	4.1791	3.3582	4.0677	4.4009
H12	3.1366	2.1917	1.0937	2.1734	2.8360	4.3536	4.9656	5.1305	3.7739	2.3278	2.9929		1.7683	2.4027	3.0463	3.7982	5.9841
H13	3.2957	2.2222	1.0935	2.2004	3.2925	3.9332	4.2652	4.7504	4.2327	2.9047	2.4111	1.7683		2.7697	2.3987	4.1491	5.4082
H14	3.3214	3.3933	2.2136	1.0934	2.1295	4.1895	5.1461	4.2929	4.1378	4.0160	4.1791	2.4027	2.7697		1.7772	2.5522	5.1232
H15	2.7845	2.9658	2.1873	1.1066	2.1636	3.0153	3.8051	3.1156	3.8359	3.9426	3.3582	3.0463	2.3987	1.7772		2.4860	3.7716
H16	2.1006	3.3096	3.2981	2.1194	1.0186	2.7084	3.9314	2.3890	2.5591	3.9290	4.0677	3.7982	4.1491	2.5522	2.4860		3.3247
H17	3.2889	4.4486	5.0326	4.2761	3.7071	1.9708	2.4197	0.9825	3.7162	5.3091	4.4009	5.9841	5.4082	5.1232	3.7716	3.3247

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.979	C1	C2	H10	109.925
C1	C2	H11	110.479	C1	N5	C4	106.731
C1	N5	H16	113.905	C1	C6	O7	125.585
C1	C6	O8	111.506	C2	C1	N5	103.993
C2	C1	C6	111.023	C2	C1	H9	111.560
C2	C3	C4	104.816	C2	C3	H12	109.996
C2	C3	H13	112.431	C3	C2	H10	110.761
C3	C2	H11	112.997	C3	C4	N5	102.316
C3	C4	H14	112.994	C3	C4	H15	110.098
C4	C3	H12	109.764	C4	C3	H13	111.922
C4	N5	H16	114.887	N5	C1	C6	114.789
N5	C1	H9	110.324	N5	C4	H14	110.884
N5	C4	H15	112.825	C6	C1	H9	105.312
C6	O8	H17	112.115	O7	C6	O8	122.874
H10	C2	H11	107.698	H12	C3	H13	107.896
H14	C4	H15	107.765

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.085
2	C	-0.303
3	C	-0.292
4	C	-0.148
5	N	-0.569
6	C	0.494
7	O	-0.419
8	O	-0.570
9	H	0.207
10	H	0.166
11	H	0.192
12	H	0.168
13	H	0.154
14	H	0.165
15	H	0.136
16	H	0.311
17	H	0.393

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

	x	y	z	Total
	0.058	-1.248	-0.438	1.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.869	0.027	0.169
y	0.027	9.439	0.082
z	0.169	0.082	7.612

<r²> (average value of r²) Å²

<r²>	264.517
(<r²>)^1/2	16.264

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: TPSSh/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: TPSSh/6-31G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)