CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-75.418427
Energy at 298.15K	-75.430628
HF Energy	-75.418427
Nuclear repulsion energy	212.316716

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3529	27.94
2	A	3542	3452	2.64
3	A	3107	3028	44.22
4	A	3077	2998	25.01
5	A	3058	2980	45.16
6	A	3048	2970	58.32
7	A	3023	2946	33.63
8	A	2999	2922	29.87
9	A	2895	2821	117.21
10	A	1669	1627	212.36
11	A	1544	1504	2.00
12	A	1534	1494	9.23
13	A	1512	1474	2.65
14	A	1455	1418	17.42
15	A	1367	1332	7.56
16	A	1353	1319	7.82
17	A	1342	1308	0.14
18	A	1329	1296	4.44
19	A	1298	1265	26.27
20	A	1260	1228	2.88
21	A	1233	1202	2.01
22	A	1211	1180	10.22
23	A	1198	1167	7.45
24	A	1152	1122	23.30
25	A	1118	1089	4.04
26	A	1093	1065	96.05
27	A	1068	1041	169.39
28	A	985	960	10.29
29	A	949	925	17.74
30	A	923	899	1.72
31	A	904	881	9.20
32	A	858	836	16.66
33	A	801	780	51.85
34	A	771	751	2.14
35	A	686	668	50.81
36	A	638	622	103.90
37	A	606	590	107.95
38	A	561	547	63.24
39	A	491	479	18.18
40	A	458	446	33.37
41	A	324	315	4.36
42	A	247	240	3.06
43	A	177	173	0.57
44	A	43	42	1.05
45	A	29	29	1.16

Unscaled Zero Point Vibrational Energy (zpe) 31277.2 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 30479.7 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-121G

A	B	C
0.11853	0.05328	0.04272

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	0.150	0.802
C2	0.932	1.271	0.331
C3	2.059	0.515	-0.464
C4	1.554	-0.953	-0.566
N5	0.730	-1.098	0.663
C6	-1.388	0.181	-0.002
O7	-1.953	1.199	-0.424
O8	-1.932	-1.086	-0.160
H9	-0.358	0.298	1.849
H10	1.352	1.786	1.199
H11	0.411	2.018	-0.272
H12	2.999	0.544	0.097
H13	2.246	0.956	-1.449
H14	2.369	-1.685	-0.584
H15	0.962	-1.091	-1.494
H16	0.170	-1.949	0.707
H17	-2.795	-1.074	-0.629

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5662	2.4909	2.3833	1.4809	1.5570	2.4911	2.4451	1.0999	2.1941	2.2050	3.1585	3.3187	3.3416	2.8010	2.1126	3.3250
C2	1.5662		1.5726	2.4776	2.4010	2.5847	2.9829	3.7418	2.2172	1.0937	1.0930	2.2028	2.2347	3.4116	2.9843	3.3295	4.5071
C3	2.4909	1.5726		1.5555	2.3748	3.4934	4.0698	4.3109	3.3526	2.2100	2.2394	1.0951	1.0953	2.2246	2.1996	3.3173	5.1101
C4	2.3833	2.4776	1.5555		1.4877	3.2036	4.1176	3.5130	3.3256	3.2655	3.1978	2.1836	2.2143	1.0953	1.1088	2.1276	4.3517
N5	1.4809	2.4010	2.3748	1.4877		2.5620	3.6953	2.7866	2.1309	2.9993	3.2697	2.8577	3.3140	2.1423	2.1697	1.0186	3.7542
C6	1.5570	2.5847	3.4934	3.2036	2.5620		1.2382	1.3882	2.1211	3.3949	2.5849	4.4025	3.9877	4.2354	3.0606	2.7322	1.9874
O7	2.4911	2.9829	4.0698	4.1176	3.6953	1.2382		2.3001	2.9185	3.7283	2.5058	5.0216	4.3294	5.1986	3.8584	3.9613	2.4332
O8	2.4451	3.7418	4.3109	3.5130	2.7866	1.3882	2.3001		2.9035	4.5699	3.8906	5.1998	4.8262	4.3641	3.1874	2.4324	0.9817
H9	1.0999	2.2172	3.3526	3.3256	2.1309	2.1211	2.9185	2.9035		2.3581	2.8369	3.7945	4.2536	4.1588	3.8533	2.5755	3.7364
H10	2.1941	1.0937	2.2100	3.2655	2.9993	3.3949	3.7283	4.5699	2.3581		1.7624	2.3385	2.9160	4.0330	3.9598	3.9481	5.3594
H11	2.2050	1.0930	2.2394	3.1978	3.2697	2.5849	2.5058	3.8906	2.8369	1.7624		3.0013	2.4257	4.2010	3.3856	4.0928	4.4685
H12	3.1585	2.2028	1.0951	2.1836	2.8577	4.4025	5.0216	5.1998	3.7945	2.3385	3.0013		1.7681	2.4143	3.0576	3.8189	6.0592
H13	3.3187	2.2347	1.0953	2.2143	3.3140	3.9877	4.3294	4.8262	4.2536	2.9160	2.4257	1.7681		2.7815	2.4162	4.1705	5.4965
H14	3.3416	3.4116	2.2246	1.0953	2.1423	4.2354	5.1986	4.3641	4.1588	4.0330	4.2010	2.4143	2.7815		1.7776	2.5638	5.2007
H15	2.8010	2.9843	2.1996	1.1088	2.1697	3.0606	3.8584	3.1874	3.8533	3.9598	3.3856	3.0576	2.4162	1.7776		2.4911	3.8560
H16	2.1126	3.3295	3.3173	2.1276	1.0186	2.7322	3.9613	2.4324	2.5755	3.9481	4.0928	3.8189	4.1705	2.5638	2.4911		3.3675
H17	3.3250	4.5071	5.1101	4.3517	3.7542	1.9874	2.4332	0.9817	3.7364	5.3594	4.4685	6.0592	5.4965	5.2007	3.8560	3.3675

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.044	C1	C2	H10	109.880
C1	C2	H11	110.772	C1	N5	C4	106.801
C1	N5	H16	114.113	C1	C6	O7	125.667
C1	C6	O8	112.112	C2	C1	N5	103.954
C2	C1	C6	111.697	C2	C1	H9	111.329
C2	C3	C4	104.754	C2	C3	H12	110.035
C2	C3	H13	112.547	C3	C2	H10	110.679
C3	C2	H11	113.074	C3	C4	N5	102.565
C3	C4	H14	112.960	C3	C4	H15	110.165
C4	C3	H12	109.713	C4	C3	H13	112.133
C4	N5	H16	114.900	N5	C1	C6	114.961
N5	C1	H9	110.447	N5	C4	H14	111.163
N5	C4	H15	112.541	C6	C1	H9	104.626
C6	O8	H17	112.867	O7	C6	O8	122.170
H10	C2	H11	107.402	H12	C3	H13	107.648
H14	C4	H15	107.506

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.019
2	C	-0.360
3	C	-0.232
4	C	-0.223
5	N	-0.362
6	C	-0.035
7	O	-0.138
8	O	-0.388
9	H	0.190
10	H	0.145
11	H	0.186
12	H	0.143
13	H	0.131
14	H	0.148
15	H	0.118
16	H	0.281
17	H	0.377

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

	x	y	z	Total
	0.277	-1.233	-0.352	1.312
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.830	6.304	-1.405
y	6.304	-51.211	3.706
z	-1.405	3.706	-48.408

Traceless
	x	y	z
x	3.979	6.304	-1.405
y	6.304	-4.092	3.706
z	-1.405	3.706	0.113

Polar
3z²-r²	0.226
x²-y²	5.381
xy	6.304
xz	-1.405
yz	3.706

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

	x	y	z
x	10.897	0.036	0.089
y	0.036	10.253	0.088
z	0.089	0.088	8.519

<r²> (average value of r²) Å²

<r²>	219.924
(<r²>)^1/2	14.830

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYP/CEP-121G

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-121G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)