CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-401.091794
Energy at 298.15K	-401.103943
HF Energy	-401.091794
Nuclear repulsion energy	390.230064

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3651	3509	38.13
2	A	3586	3447	6.68
3	A	3160	3037	44.47
4	A	3135	3013	17.24
5	A	3110	2989	45.47
6	A	3098	2978	45.60
7	A	3078	2959	27.04
8	A	3041	2923	29.40
9	A	2953	2838	109.63
10	A	1704	1638	216.33
11	A	1546	1486	2.10
12	A	1536	1477	11.65
13	A	1516	1457	4.68
14	A	1458	1401	20.06
15	A	1373	1320	11.42
16	A	1364	1311	5.24
17	A	1351	1299	0.10
18	A	1337	1285	9.50
19	A	1308	1258	26.00
20	A	1270	1221	3.55
21	A	1240	1192	2.19
22	A	1217	1170	9.89
23	A	1204	1157	7.36
24	A	1166	1121	18.42
25	A	1127	1083	0.82
26	A	1105	1062	51.96
27	A	1079	1037	215.56
28	A	995	956	9.52
29	A	965	928	21.27
30	A	932	896	0.94
31	A	920	885	11.20
32	A	871	837	14.21
33	A	803	771	41.94
34	A	791	760	9.31
35	A	688	662	50.17
36	A	640	615	99.20
37	A	611	587	104.49
38	A	557	535	83.27
39	A	504	484	20.92
40	A	454	436	31.30
41	A	325	313	3.94
42	A	250	241	3.67
43	A	184	177	0.61
44	A	36	34	0.87
45	A	24	24	1.38

Unscaled Zero Point Vibrational Energy (zpe) 31630.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 30403.1 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/LANL2DZ

A	B	C
0.12147	0.05316	0.04270

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	0.147	0.798
C2	0.925	1.264	0.330
C3	2.048	0.515	-0.461
C4	1.549	-0.948	-0.564
N5	0.726	-1.095	0.659
C6	-1.380	0.181	-0.003
O7	-1.944	1.194	-0.421
O8	-1.920	-1.081	-0.160
H9	-0.359	0.296	1.844
H10	1.345	1.779	1.199
H11	0.401	2.010	-0.273
H12	2.986	0.546	0.101
H13	2.233	0.957	-1.446
H14	2.367	-1.675	-0.581
H15	0.961	-1.084	-1.493
H16	0.168	-1.947	0.703
H17	-2.785	-1.077	-0.627

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5582	2.4788	2.3721	1.4737	1.5483	2.4793	2.4300	1.0994	2.1876	2.1967	3.1456	3.3061	3.3302	2.7922	2.1084	3.3136
C2	1.5582		1.5648	2.4660	2.3903	2.5687	2.9661	3.7198	2.2086	1.0934	1.0931	2.1945	2.2277	3.3985	2.9730	3.3206	4.4901
C3	2.4788	1.5648		1.5487	2.3656	3.4745	4.0488	4.2876	3.3401	2.2017	2.2322	1.0946	1.0951	2.2166	2.1911	3.3097	5.0908
C4	2.3721	2.4660	1.5487		1.4819	3.1887	4.0994	3.4952	3.3145	3.2532	3.1860	2.1769	2.2075	1.0951	1.1080	2.1243	4.3365
N5	1.4737	2.3903	2.3656	1.4819		2.5495	3.6784	2.7700	2.1248	2.9892	3.2581	2.8486	3.3039	2.1376	2.1653	1.0198	3.7391
C6	1.5483	2.5687	3.4745	3.1887	2.5495		1.2324	1.3817	2.1135	3.3801	2.5673	4.3826	3.9677	4.2216	3.0497	2.7244	1.9862
O7	2.4793	2.9661	4.0488	4.0994	3.6784	1.2324		2.2902	2.9063	3.7121	2.4868	4.9993	4.3075	5.1809	3.8437	3.9482	2.4303
O8	2.4300	3.7198	4.2876	3.4952	2.7700	1.3817	2.2902		2.8899	4.5487	3.8673	5.1758	4.8019	4.3489	3.1745	2.4197	0.9828
H9	1.0994	2.2086	3.3401	3.3145	2.1248	2.1135	2.9063	2.8899		2.3496	2.8278	3.7802	4.2407	4.1470	3.8448	2.5715	3.7251
H10	2.1876	1.0934	2.2017	3.2532	2.9892	3.3801	3.7121	4.5487	2.3496		1.7634	2.3275	2.9088	4.0178	3.9483	3.9395	5.3430
H11	2.1967	1.0931	2.2322	3.1860	3.2581	2.5673	2.4868	3.8673	2.8278	1.7634		2.9943	2.4176	4.1884	3.3726	4.0826	4.4501
H12	3.1456	2.1945	1.0946	2.1769	2.8486	4.3826	4.9993	5.1758	3.7802	2.3275	2.9943		1.7691	2.4046	3.0494	3.8110	6.0390
H13	3.3061	2.2277	1.0951	2.2075	3.3039	3.9677	4.3075	4.8019	4.2407	2.9088	2.4176	1.7691		2.7738	2.4050	4.1617	5.4763
H14	3.3302	3.3985	2.2166	1.0951	2.1376	4.2216	5.1809	4.3489	4.1470	4.0178	4.1884	2.4046	2.7738		1.7778	2.5613	5.1873
H15	2.7922	2.9730	2.1911	1.1080	2.1653	3.0497	3.8437	3.1745	3.8448	3.9483	3.3726	3.0494	2.4050	1.7778		2.4895	3.8448
H16	2.1084	3.3206	3.3097	2.1243	1.0198	2.7244	3.9482	2.4197	2.5715	3.9395	4.0826	3.8110	4.1617	2.5613	2.4895		3.3534
H17	3.3136	4.4901	5.0908	4.3365	3.7391	1.9862	2.4303	0.9828	3.7251	5.3430	4.4501	6.0390	5.4763	5.1873	3.8448	3.3534

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.074	C1	C2	H10	109.944
C1	C2	H11	110.679	C1	N5	C4	106.760
C1	N5	H16	114.233	C1	C6	O7	125.768
C1	C6	O8	111.935	C2	C1	N5	104.036
C2	C1	C6	111.560	C2	C1	H9	111.239
C2	C3	C4	104.750	C2	C3	H12	109.955
C2	C3	H13	112.560	C3	C2	H10	110.592
C3	C2	H11	113.049	C3	C4	N5	102.605
C3	C4	H14	112.824	C3	C4	H15	110.017
C4	C3	H12	109.688	C4	C3	H13	112.084
C4	N5	H16	114.987	N5	C1	C6	115.034
N5	C1	H9	110.494	N5	C4	H14	111.205
N5	C4	H15	112.650	C6	C1	H9	104.643
C6	O8	H17	113.201	O7	C6	O8	122.242
H10	C2	H11	107.512	H12	C3	H13	107.785
H14	C4	H15	107.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	C	-0.425
3	C	-0.382
4	C	-0.347
5	N	-0.356
6	C	0.201
7	O	-0.262
8	O	-0.465
9	H	0.251
10	H	0.210
11	H	0.239
12	H	0.212
13	H	0.194
14	H	0.215
15	H	0.173
16	H	0.285
17	H	0.387

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

	x	y	z	Total
	0.196	-1.158	-0.409	1.244
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.478	6.247	-1.412
y	6.247	-50.754	4.043
z	-1.412	4.043	-47.780

Traceless
	x	y	z
x	4.789	6.247	-1.412
y	6.247	-4.625	4.043
z	-1.412	4.043	-0.164

Polar
3z²-r²	-0.329
x²-y²	6.276
xy	6.247
xz	-1.412
yz	4.043

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

	x	y	z
x	10.004	0.065	0.072
y	0.065	9.419	0.018
z	0.072	0.018	7.505

<r²> (average value of r²) Å²

<r²>	272.146
(<r²>)^1/2	16.497

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)