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	-401.182473
Energy at 298.15K	-401.194807
HF Energy	-401.182473
Nuclear repulsion energy	396.828537

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	3722	3568	46.56
2	A	3525	3380	2.42
3	A	3145	3015	26.95
4	A	3122	2993	13.53
5	A	3097	2969	33.00
6	A	3092	2964	54.68
7	A	3075	2948	19.14
8	A	3040	2914	22.70
9	A	2946	2824	81.29
10	A	1821	1745	223.25
11	A	1547	1483	1.34
12	A	1530	1467	3.78
13	A	1511	1449	0.49
14	A	1446	1386	15.42
15	A	1373	1317	11.30
16	A	1362	1305	12.77
17	A	1338	1283	5.86
18	A	1324	1269	24.61
19	A	1320	1266	1.59
20	A	1259	1207	1.83
21	A	1248	1196	2.07
22	A	1215	1164	14.35
23	A	1204	1154	3.21
24	A	1154	1107	191.20
25	A	1138	1091	61.98
26	A	1107	1062	7.60
27	A	1074	1030	9.00
28	A	996	955	6.51
29	A	957	918	5.11
30	A	927	889	2.53
31	A	912	875	4.56
32	A	888	852	62.63
33	A	839	804	25.68
34	A	777	745	1.98
35	A	738	708	39.27
36	A	678	650	105.99
37	A	615	589	41.46
38	A	580	556	16.04
39	A	499	478	32.68
40	A	486	466	16.28
41	A	343	329	2.22
42	A	253	243	2.96
43	A	177	170	0.32
44	A	56	54	0.45
45	A	38	36	1.55

Unscaled Zero Point Vibrational Energy (zpe) 31747.4 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 30436.2 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
0.11845	0.05724	0.04609

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	-0.051	0.145	0.803
C2	0.911	1.259	0.328
C3	2.010	0.510	-0.477
C4	1.495	-0.937	-0.568
N5	0.739	-1.076	0.679
C6	-1.366	0.171	0.002
O7	-1.918	1.168	-0.413
O8	-1.868	-1.078	-0.165
H9	-0.355	0.293	1.849
H10	1.338	1.779	1.188
H11	0.369	1.994	-0.271
H12	2.960	0.534	0.064
H13	2.174	0.949	-1.464
H14	2.301	-1.676	-0.612
H15	0.873	-1.063	-1.474
H16	0.162	-1.912	0.705
H17	-2.706	-0.979	-0.646

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5469	2.4536	2.3331	1.4593	1.5395	2.4518	2.3936	1.0987	2.1795	2.1792	3.1246	3.2774	3.2942	2.7385	2.0697	3.2265
C2	1.5469		1.5543	2.4425	2.3669	2.5442	2.9258	3.6635	2.2016	1.0921	1.0918	2.1890	2.2147	3.3806	2.9393	3.2793	4.3635
C3	2.4536	1.5543		1.5384	2.3376	3.4262	3.9831	4.2014	3.3237	2.1982	2.2216	1.0933	1.0931	2.2093	2.1820	3.2671	4.9485
C4	2.3331	2.4425	1.5384		1.4652	3.1205	4.0132	3.3899	3.2831	3.2381	3.1536	2.1698	2.1952	1.0944	1.1058	2.0853	4.2025
N5	1.4593	2.3669	2.3376	1.4652		2.5381	3.6451	2.7396	2.1069	2.9609	3.2341	2.8106	3.2788	2.1134	2.1570	1.0160	3.6924
C6	1.5395	2.5442	3.4262	3.1205	2.5381		1.2133	1.3558	2.1088	3.3623	2.5313	4.3410	3.9098	4.1513	2.9519	2.6766	1.8811
O7	2.4518	2.9258	3.9831	4.0132	3.6451	1.2133		2.2601	2.8852	3.6797	2.4358	4.9417	4.2308	5.0921	3.7275	3.8808	2.2990
O8	2.3936	3.6635	4.2014	3.3899	2.7396	1.3558	2.2601		2.8670	4.5019	3.8010	5.0942	4.7044	4.2351	3.0375	2.3601	0.9720
H9	1.0987	2.2016	3.3237	3.2831	2.1069	2.1088	2.8852	2.8670		2.3477	2.8121	3.7720	4.2193	4.1214	3.7931	2.5370	3.6563
H10	2.1795	1.0921	2.1982	3.2381	2.9609	3.3623	3.6797	4.5019	2.3477		1.7644	2.3325	2.9022	4.0127	3.9216	3.9034	5.2276
H11	2.1792	1.0918	2.2216	3.1536	3.2341	2.5313	2.4358	3.8010	2.8121	1.7644		2.9921	2.4032	4.1611	3.3235	4.0305	4.2937
H12	3.1246	2.1890	1.0933	2.1698	2.8106	4.3410	4.9417	5.0942	3.7720	2.3325	2.9921		1.7679	2.4029	3.0447	3.7706	5.9072
H13	3.2774	2.2147	1.0931	2.1952	3.2788	3.9098	4.2308	4.7044	4.2193	2.9022	2.4032	1.7679		2.7624	2.3958	4.1151	5.3109
H14	3.2942	3.3806	2.2093	1.0944	2.1134	4.1513	5.0921	4.2351	4.1214	4.0127	4.1611	2.4029	2.7624		1.7771	2.5228	5.0560
H15	2.7385	2.9393	2.1820	1.1058	2.1570	2.9519	3.7275	3.0375	3.7931	3.9216	3.3235	3.0447	2.3958	1.7771		2.4438	3.6751
H16	2.0697	3.2793	3.2671	2.0853	1.0160	2.6766	3.8808	2.3601	2.5370	3.9034	4.0305	3.7706	4.1151	2.5228	2.4438		3.3047
H17	3.2265	4.3635	4.9485	4.2025	3.6924	1.8811	2.2990	0.9720	3.6563	5.2276	4.2937	5.9072	5.3109	5.0560	3.6751	3.3047

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.591	C1	C2	H10	110.160
C1	C2	H11	110.157	C1	N5	C4	105.836
C1	N5	H16	112.228	C1	C6	O7	125.492
C1	C6	O8	111.364	C2	C1	N5	103.838
C2	C1	C6	111.041	C2	C1	H9	111.525
C2	C3	C4	104.327	C2	C3	H12	110.325
C2	C3	H13	112.387	C3	C2	H10	111.123
C3	C2	H11	113.023	C3	C4	N5	102.178
C3	C4	H14	113.023	C3	C4	H15	110.142
C4	C3	H12	109.924	C4	C3	H13	111.952
C4	N5	H16	113.121	N5	C1	C6	115.608
N5	C1	H9	110.103	N5	C4	H14	110.478
N5	C4	H15	113.323	C6	C1	H9	104.892
C6	O8	H17	106.656	O7	C6	O8	123.126
H10	C2	H11	107.782	H12	C3	H13	107.916
H14	C4	H15	107.749

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.055
2	C	-0.241
3	C	-0.233
4	C	-0.094
5	N	-0.516
6	C	0.575
7	O	-0.465
8	O	-0.503
9	H	0.160
10	H	0.132
11	H	0.153
12	H	0.135
13	H	0.123
14	H	0.126
15	H	0.103
16	H	0.267
17	H	0.334

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

	x	y	z	Total
	-0.010	-1.284	-0.444	1.359
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	10.097	0.032	0.133
y	0.032	9.510	0.167
z	0.133	0.167	7.879

<r²> (average value of r²) Å²

<r²>	258.083
(<r²>)^1/2	16.065

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)