CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-73.780235
Energy at 298.15K	-73.793016
HF Energy	-73.780235
Nuclear repulsion energy	217.299205

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4083	3689	106.01
2	A	3796	3430	5.64
3	A	3305	2985	34.62
4	A	3264	2949	60.81
5	A	3250	2936	36.04
6	A	3245	2932	75.90
7	A	3217	2907	71.15
8	A	3215	2904	2.32
9	A	3121	2820	96.03
10	A	1969	1779	377.73
11	A	1668	1507	1.25
12	A	1649	1489	2.57
13	A	1625	1468	0.68
14	A	1598	1444	31.28
15	A	1511	1365	21.27
16	A	1500	1355	17.84
17	A	1460	1319	6.13
18	A	1450	1310	7.76
19	A	1441	1302	15.57
20	A	1389	1255	21.03
21	A	1366	1234	0.62
22	A	1336	1207	12.15
23	A	1312	1186	92.36
24	A	1298	1173	226.55
25	A	1242	1122	17.22
26	A	1204	1088	2.04
27	A	1151	1040	7.51
28	A	1060	958	5.54
29	A	1033	933	17.18
30	A	997	901	12.41
31	A	975	881	32.69
32	A	960	867	38.53
33	A	913	825	27.09
34	A	839	758	3.99
35	A	810	732	40.23
36	A	719	650	91.93
37	A	665	601	93.16
38	A	633	572	23.22
39	A	546	493	17.13
40	A	527	476	32.40
41	A	373	337	2.54
42	A	277	250	3.58
43	A	183	165	0.59
44	A	47	43	0.21
45	A	32	29	2.39

Unscaled Zero Point Vibrational Energy (zpe) 34127.0 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 30830.3 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 HF/CEP-121G*

A	B	C
0.12022	0.05673	0.04592

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.145	0.788
C2	0.932	1.254	0.330
C3	2.038	0.498	-0.461
C4	1.513	-0.946	-0.562
N5	0.722	-1.083	0.662
C6	-1.370	0.174	-0.010
O7	-1.910	1.158	-0.418
O8	-1.922	-1.041	-0.152
H9	-0.363	0.288	1.821
H10	1.350	1.757	1.195
H11	0.425	2.001	-0.265
H12	2.973	0.512	0.090
H13	2.224	0.936	-1.437
H14	2.306	-1.687	-0.591
H15	0.909	-1.071	-1.467
H16	0.151	-1.905	0.673
H17	-2.753	-0.933	-0.604

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5514	2.4594	2.3364	1.4565	1.5415	2.4365	2.4058	1.0884	2.1744	2.1863	3.1255	3.2787	3.2882	2.7362	2.0629	3.2246
C2	1.5514		1.5557	2.4440	2.3698	2.5654	2.9408	3.6936	2.1980	1.0841	1.0817	2.1849	2.2117	3.3740	2.9393	3.2720	4.3859
C3	2.4594	1.5557		1.5398	2.3435	3.4525	4.0031	4.2593	3.3187	2.1912	2.2135	1.0854	1.0856	2.2050	2.1796	3.2589	5.0020
C4	2.3364	2.4440	1.5398		1.4635	3.1413	4.0208	3.4603	3.2741	3.2281	3.1553	2.1639	2.1936	1.0855	1.0956	2.0736	4.2660
N5	1.4565	2.3698	2.3435	1.4635		2.5310	3.6217	2.7664	2.0978	2.9573	3.2338	2.8177	3.2765	2.1079	2.1372	1.0007	3.7010
C6	1.5415	2.5654	3.4525	3.1413	2.5310		1.1947	1.3417	2.0928	3.3696	2.5732	4.3570	3.9405	4.1604	2.9775	2.6647	1.8686
O7	2.4365	2.9408	4.0031	4.0208	3.6217	1.1947		2.2149	2.8571	3.6861	2.4867	4.9519	4.2634	5.0891	3.7443	3.8499	2.2626
O8	2.4058	3.6936	4.2593	3.4603	2.7664	1.3417	2.2149		2.8441	4.5106	3.8428	5.1408	4.7687	4.2991	3.1213	2.3926	0.9520
H9	1.0884	2.1980	3.3187	3.2741	2.0978	2.0928	2.8571	2.8441		2.3414	2.8114	3.7649	4.2097	4.1037	3.7785	2.5281	3.6171
H10	2.1744	1.0841	2.1912	3.2281	2.9573	3.3696	3.6861	4.5106	2.3414		1.7458	2.3254	2.8922	3.9956	3.9094	3.8884	5.2255
H11	2.1863	1.0817	2.2135	3.1553	3.2338	2.5732	2.4867	3.8428	2.8114	1.7458		2.9729	2.3966	4.1525	3.3343	4.0261	4.3380
H12	3.1255	2.1849	1.0854	2.1639	2.8177	4.3570	4.9519	5.1408	3.7649	2.3254	2.9729		1.7526	2.3965	3.0319	3.7610	5.9461
H13	3.2787	2.2117	1.0856	2.1936	3.2765	3.9405	4.2634	4.7687	4.2097	2.8922	2.3966	1.7526		2.7567	2.3998	4.1009	5.3808
H14	3.2882	3.3740	2.2050	1.0855	2.1079	4.1604	5.0891	4.2991	4.1037	3.9956	4.1525	2.3965	2.7567		1.7600	2.5079	5.1145
H15	2.7362	2.9393	2.1796	1.0956	2.1372	2.9775	3.7443	3.1213	3.7785	3.9094	3.3343	3.0319	2.3998	1.7600		2.4187	3.7646
H16	2.0629	3.2720	3.2589	2.0736	1.0007	2.6647	3.8499	2.3926	2.5281	3.8884	4.0261	3.7610	4.1009	2.5079	2.4187		3.3177
H17	3.2246	4.3859	5.0020	4.2660	3.7010	1.8686	2.2626	0.9520	3.6171	5.2255	4.3380	5.9461	5.3808	5.1145	3.7646	3.3177

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.664	C1	C2	H10	109.920
C1	C2	H11	111.003	C1	N5	C4	106.283
C1	N5	H16	112.865	C1	C6	O7	125.393
C1	C6	O8	112.933	C2	C1	N5	103.928
C2	C1	C6	112.085	C2	C1	H9	111.542
C2	C3	C4	104.286	C2	C3	H12	110.372
C2	C3	H13	112.511	C3	C2	H10	110.947
C3	C2	H11	112.894	C3	C4	N5	102.548
C3	C4	H14	113.122	C3	C4	H15	110.463
C4	C3	H12	109.820	C4	C3	H13	112.185
C4	N5	H16	113.255	N5	C1	C6	115.153
N5	C1	H9	110.198	N5	C4	H14	110.700
N5	C4	H15	112.464	C6	C1	H9	104.127
C6	O8	H17	107.901	O7	C6	O8	121.574
H10	C2	H11	107.430	H12	C3	H13	107.665
H14	C4	H15	107.600

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.099
2	C	-0.456
3	C	-0.306
4	C	-0.223
5	N	-0.565
6	C	0.351
7	O	-0.411
8	O	-0.580
9	H	0.226
10	H	0.180
11	H	0.218
12	H	0.164
13	H	0.171
14	H	0.179
15	H	0.138
16	H	0.346
17	H	0.471

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

	x	y	z	Total
	0.167	-1.372	-0.371	1.431
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.944	6.099	-1.561
y	6.099	-50.584	3.417
z	-1.561	3.417	-47.773

Traceless
	x	y	z
x	3.234	6.099	-1.561
y	6.099	-3.725	3.417
z	-1.561	3.417	0.491

Polar
3z²-r²	0.982
x²-y²	4.639
xy	6.099
xz	-1.561
yz	3.417

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

	x	y	z
x	9.676	-0.058	0.015
y	-0.058	9.287	0.087
z	0.015	0.087	7.998

<r²> (average value of r²) Å²

<r²>	209.064
(<r²>)^1/2	14.459

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HF/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: HF/CEP-121G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)