CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-400.843463
Energy at 298.15K	-400.855656
HF Energy	-400.843463
Nuclear repulsion energy	395.425455

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3585	47.55
2	A	3467	3425	4.62
3	A	3064	3027	19.04
4	A	3040	3003	10.04
5	A	3020	2983	21.40
6	A	3011	2974	49.65
7	A	2997	2961	15.01
8	A	2949	2913	19.54
9	A	2862	2827	78.81
10	A	1749	1728	236.42
11	A	1471	1453	0.69
12	A	1458	1440	6.85
13	A	1440	1423	1.46
14	A	1400	1383	17.10
15	A	1317	1301	7.59
16	A	1306	1291	10.06
17	A	1284	1269	2.22
18	A	1280	1265	16.16
19	A	1270	1254	3.71
20	A	1214	1200	1.16
21	A	1192	1177	0.85
22	A	1167	1153	11.67
23	A	1161	1147	3.99
24	A	1115	1102	38.44
25	A	1098	1085	195.00
26	A	1070	1057	12.08
27	A	1049	1036	14.19
28	A	974	962	5.06
29	A	935	924	9.27
30	A	907	896	3.62
31	A	893	883	2.51
32	A	854	844	40.23
33	A	812	802	33.04
34	A	758	749	1.11
35	A	713	705	37.61
36	A	652	644	88.18
37	A	604	596	43.26
38	A	572	566	14.13
39	A	500	494	36.68
40	A	465	459	11.03
41	A	333	329	2.25
42	A	248	245	2.58
43	A	182	180	0.12
44	A	62	61	0.17
45	A	31	31	2.34

Unscaled Zero Point Vibrational Energy (zpe) 30787.7 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 30415.2 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 PBEPBE/Def2TZVPP

A	B	C
0.12031	0.05600	0.04498

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.140	0.792
C2	0.911	1.256	0.327
C3	2.020	0.515	-0.469
C4	1.518	-0.934	-0.563
N5	0.743	-1.078	0.672
C6	-1.374	0.169	-0.003
O7	-1.926	1.169	-0.405
O8	-1.889	-1.077	-0.166
H9	-0.361	0.288	1.841
H10	1.331	1.778	1.194
H11	0.372	1.995	-0.276
H12	2.969	0.546	0.080
H13	2.190	0.956	-1.459
H14	2.334	-1.669	-0.596
H15	0.906	-1.067	-1.479
H16	0.175	-1.922	0.697
H17	-2.736	-0.974	-0.636

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5466	2.4547	2.3356	1.4597	1.5427	2.4508	2.4022	1.1033	2.1820	2.1828	3.1303	3.2804	3.3003	2.7444	2.0767	3.2376
C2	1.5466		1.5531	2.4411	2.3662	2.5518	2.9316	3.6777	2.2018	1.0957	1.0952	2.1906	2.2167	3.3815	2.9426	3.2839	4.3820
C3	2.4547	1.5531		1.5367	2.3392	3.4426	4.0002	4.2310	3.3250	2.1988	2.2230	1.0969	1.0966	2.2104	2.1825	3.2719	4.9859
C4	2.3356	2.4411	1.5367		1.4648	3.1452	4.0389	3.4328	3.2867	3.2369	3.1586	2.1701	2.1973	1.0982	1.1099	2.0898	4.2546
N5	1.4597	2.3662	2.3392	1.4648		2.5481	3.6521	2.7620	2.1102	2.9631	3.2378	2.8184	3.2822	2.1183	2.1569	1.0177	3.7181
C6	1.5427	2.5518	3.4426	3.1452	2.5481		1.2113	1.3578	2.1077	3.3675	2.5412	4.3595	3.9290	4.1802	2.9834	2.6949	1.8875
O7	2.4508	2.9316	4.0002	4.0389	3.6521	1.2113		2.2589	2.8765	3.6797	2.4459	4.9582	4.2541	5.1223	3.7647	3.8972	2.3026
O8	2.4022	3.6777	4.2310	3.4328	2.7620	1.3578	2.2589		2.8683	4.5133	3.8159	5.1273	4.7369	4.2853	3.0875	2.3914	0.9742
H9	1.1033	2.2018	3.3250	3.2867	2.1102	2.1077	2.8765	2.8683		2.3458	2.8166	3.7752	4.2238	4.1269	3.8030	2.5461	3.6568
H10	2.1820	1.0957	2.1988	3.2369	2.9631	3.3675	3.6797	4.5133	2.3458		1.7682	2.3321	2.9066	4.0117	3.9268	3.9089	5.2408
H11	2.1828	1.0952	2.2230	3.1586	3.2378	2.5412	2.4459	3.8159	2.8166	1.7682		2.9945	2.4046	4.1685	3.3330	4.0414	4.3135
H12	3.1303	2.1906	1.0969	2.1701	2.8184	4.3595	4.9582	5.1273	3.7752	2.3321	2.9945		1.7726	2.4019	3.0477	3.7789	5.9468
H13	3.2804	2.2167	1.0966	2.1973	3.2822	3.9290	4.2541	4.7369	4.2238	2.9066	2.4046	1.7726		2.7671	2.3965	4.1223	5.3538
H14	3.3003	3.3815	2.2104	1.0982	2.1183	4.1802	5.1223	4.2853	4.1269	4.0117	4.1685	2.4019	2.7671		1.7832	2.5291	5.1168
H15	2.7444	2.9426	2.1825	1.1099	2.1569	2.9834	3.7647	3.0875	3.8030	3.9268	3.3330	3.0477	2.3965	1.7832		2.4494	3.7388
H16	2.0767	3.2839	3.2719	2.0898	1.0177	2.6949	3.8972	2.3914	2.5461	3.9089	4.0414	3.7789	4.1223	2.5291	2.4494		3.3390
H17	3.2376	4.3820	4.9859	4.2546	3.7181	1.8875	2.3026	0.9742	3.6568	5.2408	4.3135	5.9468	5.3538	5.1168	3.7388	3.3390

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.730	C1	C2	H10	110.169
C1	C2	H11	110.260	C1	N5	C4	106.001
C1	N5	H16	112.694	C1	C6	O7	125.285
C1	C6	O8	111.673	C2	C1	N5	103.789
C2	C1	C6	111.381	C2	C1	H9	111.284
C2	C3	C4	104.379	C2	C3	H12	110.321
C2	C3	H13	112.419	C3	C2	H10	111.044
C3	C2	H11	113.016	C3	C4	N5	102.378
C3	C4	H14	112.996	C3	C4	H15	110.064
C4	C3	H12	109.848	C4	C3	H13	112.038
C4	N5	H16	113.439	N5	C1	C6	116.107
N5	C1	H9	110.061	N5	C4	H14	110.662
N5	C4	H15	113.080	C6	C1	H9	104.380
C6	O8	H17	106.923	O7	C6	O8	123.001
H10	C2	H11	107.629	H12	C3	H13	107.828
H14	C4	H15	107.714

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.055
2	C	-0.144
3	C	-0.129
4	C	-0.068
5	N	-0.209
6	C	0.171
7	O	-0.269
8	O	-0.246
9	H	0.092
10	H	0.068
11	H	0.082
12	H	0.068
13	H	0.063
14	H	0.077
15	H	0.055
16	H	0.127
17	H	0.205

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

	x	y	z	Total
	0.293	-1.347	-0.405	1.437
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.384	6.001	-1.005
y	6.001	-49.696	2.252
z	-1.005	2.252	-48.043

Traceless
	x	y	z
x	1.486	6.001	-1.005
y	6.001	-1.983	2.252
z	-1.005	2.252	0.497

Polar
3z²-r²	0.994
x²-y²	2.312
xy	6.001
xz	-1.005
yz	2.252

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

	x	y	z
x	12.098	0.025	0.077
y	0.025	11.233	0.235
z	0.077	0.235	9.402

<r²> (average value of r²) Å²

<r²>	262.629
(<r²>)^1/2	16.206

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)