CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-401.324992
Energy at 298.15K	-401.337360
HF Energy	-401.324992
Nuclear repulsion energy	396.539897

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3750	3610	67.85
2	A	3561	3428	6.84
3	A	3127	3010	20.10
4	A	3098	2982	14.45
5	A	3085	2970	23.89
6	A	3075	2960	52.75
7	A	3059	2945	17.45
8	A	3019	2906	20.82
9	A	2936	2826	77.32
10	A	1804	1737	267.81
11	A	1530	1473	0.53
12	A	1515	1459	5.99
13	A	1498	1442	1.21
14	A	1456	1401	18.71
15	A	1370	1319	7.93
16	A	1357	1306	9.68
17	A	1339	1289	0.33
18	A	1328	1278	21.95
19	A	1323	1274	5.44
20	A	1262	1214	2.19
21	A	1240	1193	1.55
22	A	1215	1169	8.43
23	A	1205	1160	5.56
24	A	1151	1108	164.17
25	A	1139	1097	101.03
26	A	1110	1069	11.66
27	A	1072	1032	12.50
28	A	994	956	5.90
29	A	955	919	8.54
30	A	926	892	2.28
31	A	912	878	3.01
32	A	876	844	32.23
33	A	835	804	41.47
34	A	783	754	0.71
35	A	736	708	40.85
36	A	667	642	83.23
37	A	624	601	61.45
38	A	591	569	15.85
39	A	511	492	35.95
40	A	485	467	11.72
41	A	343	330	2.34
42	A	257	247	2.81
43	A	184	177	0.16
44	A	56	54	0.22
45	A	29	28	2.38

Unscaled Zero Point Vibrational Energy (zpe) 31693.7 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 30508.4 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 B3LYP/Def2TZVPP

A	B	C
0.12165	0.05599	0.04496

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	0.142	0.786
C2	0.912	1.255	0.323
C3	2.025	0.512	-0.463
C4	1.527	-0.936	-0.555
N5	0.734	-1.077	0.666
C6	-1.374	0.169	-0.005
O7	-1.923	1.161	-0.405
O8	-1.897	-1.066	-0.165
H9	-0.362	0.290	1.826
H10	1.324	1.775	1.184
H11	0.384	1.988	-0.281
H12	2.963	0.546	0.089
H13	2.202	0.948	-1.445
H14	2.338	-1.665	-0.576
H15	0.931	-1.074	-1.471
H16	0.171	-1.915	0.689
H17	-2.740	-0.969	-0.628

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5453	2.4541	2.3378	1.4569	1.5381	2.4389	2.3994	1.0945	2.1743	2.1775	3.1236	3.2742	3.2931	2.7464	2.0718	3.2318
C2	1.5453		1.5514	2.4392	2.3635	2.5514	2.9283	3.6759	2.1941	1.0878	1.0868	2.1827	2.2096	3.3713	2.9390	3.2759	4.3802
C3	2.4541	1.5514		1.5343	2.3377	3.4464	4.0012	4.2379	3.3145	2.1904	2.2143	1.0891	1.0888	2.2027	2.1744	3.2643	4.9925
C4	2.3378	2.4392	1.5343		1.4628	3.1530	4.0405	3.4489	3.2780	3.2276	3.1518	2.1618	2.1900	1.0901	1.1010	2.0847	4.2680
N5	1.4569	2.3635	2.3377	1.4628		2.5388	3.6354	2.7592	2.1018	2.9581	3.2271	2.8167	3.2724	2.1115	2.1452	1.0100	3.7087
C6	1.5381	2.5514	3.4464	3.1530	2.5388		1.2024	1.3508	2.0956	3.3574	2.5447	4.3541	3.9326	4.1791	3.0008	2.6858	1.8845
O7	2.4389	2.9283	4.0012	4.0405	3.6354	1.2024		2.2399	2.8593	3.6674	2.4541	4.9494	4.2592	5.1155	3.7781	3.8791	2.2925
O8	2.3994	3.6759	4.2379	3.4489	2.7592	1.3508	2.2399		2.8568	4.5020	3.8137	5.1266	4.7426	4.2964	3.1145	2.3936	0.9665
H9	1.0945	2.1941	3.3145	3.2780	2.1018	2.0956	2.8593	2.8568		2.3367	2.8075	3.7600	4.2079	4.1087	3.7948	2.5380	3.6423
H10	2.1743	1.0878	2.1904	3.2276	2.9581	3.3574	3.6674	4.5020	2.3367		1.7543	2.3226	2.8925	3.9948	3.9139	3.8977	5.2283
H11	2.1775	1.0868	2.2143	3.1518	3.2271	2.5447	2.4541	3.8137	2.8075	1.7543		2.9779	2.3959	4.1532	3.3301	4.0279	4.3160
H12	3.1236	2.1827	1.0891	2.1618	2.8167	4.3541	4.9494	5.1266	3.7600	2.3226	2.9779		1.7592	2.3922	3.0309	3.7697	5.9442
H13	3.2742	2.2096	1.0888	2.1900	3.2724	3.9326	4.2592	4.7426	4.2079	2.8925	2.3959	1.7592		2.7571	2.3882	4.1079	5.3632
H14	3.2931	3.3713	2.2027	1.0901	2.1115	4.1791	5.1155	4.2964	4.1087	3.9948	4.1532	2.3922	2.7571		1.7687	2.5210	5.1251
H15	2.7464	2.9390	2.1744	1.1010	2.1452	3.0008	3.7781	3.1145	3.7948	3.9139	3.3301	3.0309	2.3882	1.7687		2.4390	3.7676
H16	2.0718	3.2759	3.2643	2.0847	1.0100	2.6858	3.8791	2.3936	2.5380	3.8977	4.0279	3.7697	4.1079	2.5210	2.4390		3.3324
H17	3.2318	4.3802	4.9925	4.2680	3.7087	1.8845	2.2925	0.9665	3.6423	5.2283	4.3160	5.9442	5.3632	5.1251	3.7676	3.3324

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.836	C1	C2	H10	110.117
C1	C2	H11	110.427	C1	N5	C4	106.395
C1	N5	H16	112.992	C1	C6	O7	125.283
C1	C6	O8	112.146	C2	C1	N5	103.816
C2	C1	C6	111.673	C2	C1	H9	111.284
C2	C3	C4	104.459	C2	C3	H12	110.276
C2	C3	H13	112.444	C3	C2	H10	110.964
C3	C2	H11	112.955	C3	C4	N5	102.496
C3	C4	H14	113.047	C3	C4	H15	110.112
C4	C3	H12	109.817	C4	C3	H13	112.087
C4	N5	H16	113.670	N5	C1	C6	115.892
N5	C1	H9	110.115	N5	C4	H14	110.762
N5	C4	H15	112.828	C6	C1	H9	104.229
C6	O8	H17	107.668	O7	C6	O8	122.523
H10	C2	H11	107.553	H12	C3	H13	107.752
H14	C4	H15	107.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.062
2	C	-0.158
3	C	-0.139
4	C	-0.066
5	N	-0.249
6	C	0.254
7	O	-0.302
8	O	-0.285
9	H	0.098
10	H	0.075
11	H	0.093
12	H	0.073
13	H	0.070
14	H	0.086
15	H	0.065
16	H	0.118
17	H	0.204

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

	x	y	z	Total
	0.330	-1.362	-0.403	1.458
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.199	6.110	-1.110
y	6.110	-49.975	2.447
z	-1.110	2.447	-48.008

Traceless
	x	y	z
x	1.793	6.110	-1.110
y	6.110	-2.372	2.447
z	-1.110	2.447	0.579

Polar
3z²-r²	1.157
x²-y²	2.776
xy	6.110
xz	-1.110
yz	2.447

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

	x	y	z
x	11.511	-0.006	0.042
y	-0.006	10.766	0.189
z	0.042	0.189	9.029

<r²> (average value of r²) Å²

<r²>	262.278
(<r²>)^1/2	16.195

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)