CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-75.401684
Energy at 298.15K	-75.413748
HF Energy	-75.401684
Nuclear repulsion energy	212.230961

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3543	33.70
2	A	3571	3459	3.42
3	A	3155	3055	64.08
4	A	3123	3024	29.63
5	A	3099	3001	41.33
6	A	3091	2994	64.07
7	A	3069	2972	38.60
8	A	3047	2951	28.88
9	A	2947	2854	122.61
10	A	1673	1620	195.18
11	A	1536	1488	1.10
12	A	1520	1472	10.68
13	A	1502	1454	1.95
14	A	1450	1404	16.29
15	A	1368	1325	10.44
16	A	1344	1301	6.23
17	A	1339	1297	0.20
18	A	1324	1282	6.18
19	A	1294	1253	27.76
20	A	1251	1212	0.90
21	A	1241	1201	4.31
22	A	1212	1174	13.55
23	A	1193	1156	2.06
24	A	1150	1114	18.29
25	A	1108	1073	9.99
26	A	1093	1058	52.14
27	A	1072	1038	200.96
28	A	984	953	10.76
29	A	953	922	19.10
30	A	924	895	2.33
31	A	904	875	7.26
32	A	846	820	29.90
33	A	808	782	36.33
34	A	753	730	2.50
35	A	692	670	51.99
36	A	644	623	88.15
37	A	604	585	135.42
38	A	560	542	62.39
39	A	490	475	23.33
40	A	459	445	34.00
41	A	327	317	4.42
42	A	244	236	2.64
43	A	159	154	0.89
44	A	31	30	1.79
45	A	29	28	0.32

Unscaled Zero Point Vibrational Energy (zpe) 31421.0 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 30428.0 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 B3LYP/CEP-31G

A	B	C
0.11497	0.05421	0.04369

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.053	0.150	0.804
C2	0.937	1.273	0.334
C3	2.062	0.514	-0.467
C4	1.551	-0.956	-0.570
N5	0.731	-1.101	0.665
C6	-1.389	0.183	-0.004
O7	-1.956	1.204	-0.425
O8	-1.935	-1.087	-0.159
H9	-0.359	0.298	1.855
H10	1.362	1.786	1.208
H11	0.415	2.027	-0.269
H12	3.007	0.539	0.097
H13	2.250	0.959	-1.456
H14	2.368	-1.692	-0.591
H15	0.953	-1.091	-1.500
H16	0.168	-1.955	0.709
H17	-2.803	-1.079	-0.626

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5695	2.4944	2.3838	1.4826	1.5617	2.4987	2.4491	1.1043	2.2006	2.2126	3.1647	3.3266	3.3471	2.8032	2.1186	3.3344
C2	1.5695		1.5755	2.4820	2.4061	2.5911	2.9921	3.7499	2.2238	1.0991	1.0980	2.2087	2.2413	3.4200	2.9914	3.3397	4.5215
C3	2.4944	1.5755		1.5598	2.3801	3.4982	4.0776	4.3170	3.3614	2.2167	2.2458	1.1006	1.1008	2.2310	2.2076	3.3269	5.1220
C4	2.3838	2.4820	1.5598		1.4899	3.2035	4.1214	3.5124	3.3312	3.2734	3.2064	2.1911	2.2232	1.1005	1.1140	2.1323	4.3558
N5	1.4826	2.4061	2.3801	1.4899		2.5672	3.7042	2.7899	2.1350	3.0050	3.2804	2.8629	3.3249	2.1473	2.1767	1.0235	3.7620
C6	1.5617	2.5911	3.4982	3.2035	2.5672		1.2414	1.3912	2.1279	3.4068	2.5934	4.4119	3.9944	4.2406	3.0572	2.7397	1.9950
O7	2.4987	2.9921	4.0776	4.1214	3.7042	1.2414		2.3066	2.9273	3.7436	2.5147	5.0348	4.3376	5.2076	3.8579	3.9723	2.4437
O8	2.4491	3.7499	4.3170	3.5124	2.7899	1.3912	2.3066		2.9077	4.5817	3.9029	5.2090	4.8357	4.3671	3.1839	2.4350	0.9858
H9	1.1043	2.2238	3.3614	3.3312	2.1350	2.1279	2.9273	2.9077		2.3655	2.8463	3.8049	4.2666	4.1690	3.8602	2.5817	3.7448
H10	2.2006	1.0991	2.2167	3.2734	3.0050	3.4068	3.7436	4.5817	2.3655		1.7712	2.3443	2.9271	4.0435	3.9719	3.9588	5.3778
H11	2.2126	1.0980	2.2458	3.2064	3.2804	2.5934	2.5147	3.9029	2.8463	1.7712		3.0115	2.4323	4.2138	3.3949	4.1083	4.4869
H12	3.1647	2.2087	1.1006	2.1911	2.8629	4.4119	5.0348	5.2090	3.8049	2.3443	3.0115		1.7782	2.4210	3.0704	3.8283	6.0744
H13	3.3266	2.2413	1.1008	2.2232	3.3249	3.9944	4.3376	4.8357	4.2666	2.9271	2.4323	1.7782		2.7917	2.4264	4.1853	5.5115
H14	3.3471	3.4200	2.2310	1.1005	2.1473	4.2406	5.2076	4.3671	4.1690	4.0435	4.2138	2.4210	2.7917		1.7866	2.5694	5.2076
H15	2.8032	2.9914	2.2076	1.1140	2.1767	3.0572	3.8579	3.1839	3.8602	3.9719	3.3949	3.0704	2.4264	1.7866		2.4987	3.8559
H16	2.1186	3.3397	3.3269	2.1323	1.0235	2.7397	3.9723	2.4350	2.5817	3.9588	4.1083	3.8283	4.1853	2.5694	2.4987		3.3729
H17	3.3344	4.5215	5.1220	4.3558	3.7620	1.9950	2.4437	0.9858	3.7448	5.3778	4.4869	6.0744	5.5115	5.2076	3.8559	3.3729

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.958	C1	C2	H10	109.845
C1	C2	H11	110.852	C1	N5	C4	106.632
C1	N5	H16	114.182	C1	C6	O7	125.724
C1	C6	O8	111.947	C2	C1	N5	104.027
C2	C1	C6	111.688	C2	C1	H9	111.357
C2	C3	C4	104.675	C2	C3	H12	109.976
C2	C3	H13	112.535	C3	C2	H10	110.683
C3	C2	H11	113.069	C3	C4	N5	102.574
C3	C4	H14	112.848	C3	C4	H15	110.189
C4	C3	H12	109.680	C4	C3	H13	112.201
C4	N5	H16	114.802	N5	C1	C6	114.952
N5	C1	H9	110.389	N5	C4	H14	111.094
N5	C4	H15	112.628	C6	C1	H9	104.601
C6	O8	H17	113.026	O7	C6	O8	122.267
H10	C2	H11	107.443	H12	C3	H13	107.755
H14	C4	H15	107.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.038
2	C	-0.322
3	C	-0.219
4	C	-0.300
5	N	-0.284
6	C	-0.240
7	O	-0.085
8	O	-0.338
9	H	0.227
10	H	0.150
11	H	0.205
12	H	0.136
13	H	0.153
14	H	0.187
15	H	0.117
16	H	0.274
17	H	0.376

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

	x	y	z	Total
	0.263	-1.251	-0.372	1.331
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.463	6.410	-1.586
y	6.410	-50.805	3.829
z	-1.586	3.829	-47.656

Traceless
	x	y	z
x	3.768	6.410	-1.586
y	6.410	-4.246	3.829
z	-1.586	3.829	0.478

Polar
3z²-r²	0.956
x²-y²	5.343
xy	6.410
xz	-1.586
yz	3.829

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

	x	y	z
x	10.068	0.093	0.030
y	0.093	9.727	0.063
z	0.030	0.063	7.719

<r²> (average value of r²) Å²

<r²>	217.722
(<r²>)^1/2	14.755

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)