CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-401.308717
Energy at 298.15K	-401.321125
HF Energy	-401.308717
Nuclear repulsion energy	396.651139

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3740	3615	64.43
2	A	3555	3436	6.08
3	A	3123	3019	21.37
4	A	3095	2991	14.81
5	A	3082	2980	25.05
6	A	3072	2969	54.77
7	A	3057	2955	16.69
8	A	3017	2916	21.04
9	A	2933	2835	78.52
10	A	1810	1749	256.97
11	A	1530	1479	0.61
12	A	1516	1465	5.78
13	A	1497	1447	1.22
14	A	1455	1406	17.94
15	A	1370	1324	8.20
16	A	1357	1311	8.89
17	A	1338	1294	0.36
18	A	1329	1284	21.12
19	A	1323	1279	5.05
20	A	1261	1219	2.00
21	A	1239	1198	1.60
22	A	1214	1174	8.44
23	A	1205	1165	5.18
24	A	1152	1113	183.06
25	A	1139	1101	79.36
26	A	1110	1073	12.32
27	A	1072	1036	12.00
28	A	993	960	6.03
29	A	954	923	7.81
30	A	925	894	2.00
31	A	910	880	3.20
32	A	878	848	34.56
33	A	836	808	40.52
34	A	783	757	0.74
35	A	736	712	40.37
36	A	668	646	84.87
37	A	624	603	57.54
38	A	591	571	15.33
39	A	511	494	35.95
40	A	485	469	11.55
41	A	344	333	2.34
42	A	258	249	2.82
43	A	185	179	0.18
44	A	58	56	0.21
45	A	33	32	2.22

Unscaled Zero Point Vibrational Energy (zpe) 31680.7 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 30622.5 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 B3LYP/cc-pVTZ

A	B	C
0.12140	0.05613	0.04508

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	0.144	0.789
C2	0.911	1.256	0.321
C3	2.021	0.512	-0.466
C4	1.522	-0.936	-0.556
N5	0.735	-1.075	0.670
C6	-1.373	0.169	-0.002
O7	-1.923	1.160	-0.405
O8	-1.889	-1.069	-0.167
H9	-0.360	0.294	1.829
H10	1.325	1.778	1.181
H11	0.380	1.988	-0.282
H12	2.961	0.545	0.084
H13	2.196	0.946	-1.449
H14	2.332	-1.666	-0.579
H15	0.922	-1.074	-1.469
H16	0.170	-1.912	0.693
H17	-2.730	-0.971	-0.634

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5451	2.4537	2.3368	1.4571	1.5377	2.4394	2.3974	1.0943	2.1744	2.1764	3.1227	3.2739	3.2926	2.7448	2.0701	3.2287
C2	1.5451		1.5516	2.4391	2.3635	2.5497	2.9272	3.6713	2.1939	1.0877	1.0866	2.1828	2.2096	3.3714	2.9382	3.2746	4.3733
C3	2.4537	1.5516		1.5345	2.3375	3.4433	3.9981	4.2282	3.3145	2.1906	2.2145	1.0889	1.0887	2.2025	2.1745	3.2632	4.9803
C4	2.3368	2.4391	1.5345		1.4630	3.1484	4.0360	3.4357	3.2775	3.2280	3.1509	2.1619	2.1901	1.0899	1.1010	2.0835	4.2531
N5	1.4571	2.3635	2.3375	1.4630		2.5382	3.6355	2.7538	2.1016	2.9579	3.2268	2.8150	3.2726	2.1116	2.1463	1.0101	3.7033
C6	1.5377	2.5497	3.4433	3.1484	2.5382		1.2029	1.3511	2.0961	3.3568	2.5418	4.3511	3.9292	4.1746	2.9945	2.6823	1.8817
O7	2.4394	2.9272	3.9981	4.0360	3.6355	1.2029		2.2416	2.8610	3.6676	2.4512	4.9469	4.2551	5.1109	3.7710	3.8761	2.2900
O8	2.3974	3.6713	4.2282	3.4357	2.7538	1.3511	2.2416		2.8595	4.4999	3.8084	5.1173	4.7319	4.2826	3.0979	2.3851	0.9670
H9	1.0943	2.1939	3.3145	3.2775	2.1016	2.0961	2.8610	2.8595		2.3373	2.8062	3.7599	4.2077	4.1091	3.7933	2.5368	3.6444
H10	2.1744	1.0877	2.1906	3.2280	2.9579	3.3568	3.6676	4.4999	2.3373		1.7542	2.3232	2.8922	3.9960	3.9134	3.8971	5.2245
H11	2.1764	1.0866	2.2145	3.1509	3.2268	2.5418	2.4512	3.8084	2.8062	1.7542		2.9786	2.3963	4.1524	3.3280	4.0253	4.3073
H12	3.1227	2.1828	1.0889	2.1619	2.8150	4.3511	4.9469	5.1173	3.7599	2.3232	2.9786		1.7591	2.3924	3.0311	3.7684	5.9329
H13	3.2739	2.2096	1.0887	2.1901	3.2726	3.9292	4.2551	4.7319	4.2077	2.8922	2.3963	1.7591		2.7563	2.3885	4.1068	5.3486
H14	3.2926	3.3714	2.2025	1.0899	2.1116	4.1746	5.1109	4.2826	4.1091	3.9960	4.1524	2.3924	2.7563		1.7684	2.5209	5.1096
H15	2.7448	2.9382	2.1745	1.1010	2.1463	2.9945	3.7710	3.0979	3.7933	3.9134	3.3280	3.0311	2.3885	1.7684		2.4377	3.7480
H16	2.0701	3.2746	3.2632	2.0835	1.0101	2.6823	3.8761	2.3851	2.5368	3.8971	4.0253	3.7684	4.1068	2.5209	2.4377		3.3249
H17	3.2287	4.3733	4.9803	4.2531	3.7033	1.8817	2.2900	0.9670	3.6444	5.2245	4.3073	5.9329	5.3486	5.1096	3.7480	3.3249

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.812	C1	C2	H10	110.146
C1	C2	H11	110.373	C1	N5	C4	106.311
C1	N5	H16	112.828	C1	C6	O7	125.330
C1	C6	O8	112.020	C2	C1	N5	103.821
C2	C1	C6	111.599	C2	C1	H9	111.303
C2	C3	C4	104.436	C2	C3	H12	110.286
C2	C3	H13	112.441	C3	C2	H10	110.979
C3	C2	H11	112.974	C3	C4	N5	102.459
C3	C4	H14	113.028	C3	C4	H15	110.106
C4	C3	H12	109.820	C4	C3	H13	112.092
C4	N5	H16	113.545	N5	C1	C6	115.870
N5	C1	H9	110.106	N5	C4	H14	110.763
N5	C4	H15	112.909	C6	C1	H9	104.308
C6	O8	H17	107.371	O7	C6	O8	122.619
H10	C2	H11	107.568	H12	C3	H13	107.760
H14	C4	H15	107.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.035
2	C	-0.181
3	C	-0.171
4	C	-0.080
5	N	-0.219
6	C	0.279
7	O	-0.302
8	O	-0.272
9	H	0.113
10	H	0.100
11	H	0.108
12	H	0.088
13	H	0.094
14	H	0.093
15	H	0.057
16	H	0.113
17	H	0.214

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

	x	y	z	Total
	0.272	-1.352	-0.387	1.432
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.951	5.964	-1.033
y	5.964	-49.794	2.397
z	-1.033	2.397	-47.791

Traceless
	x	y	z
x	1.841	5.964	-1.033
y	5.964	-2.423	2.397
z	-1.033	2.397	0.581

Polar
3z²-r²	1.163
x²-y²	2.843
xy	5.964
xz	-1.033
yz	2.397

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

	x	y	z
x	11.263	0.040	0.037
y	0.040	10.526	0.208
z	0.037	0.208	8.803

<r²> (average value of r²) Å²

<r²>	261.717
(<r²>)^1/2	16.178

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)