CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-401.302771
Energy at 298.15K	-401.315143
HF Energy	-401.302771
Nuclear repulsion energy	396.129715

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3600	66.08
2	A	3556	3426	7.59
3	A	3128	3014	20.22
4	A	3100	2987	15.30
5	A	3086	2973	22.53
6	A	3078	2966	52.11
7	A	3061	2949	19.91
8	A	3022	2912	20.84
9	A	2934	2826	80.56
10	A	1806	1740	269.98
11	A	1532	1476	0.67
12	A	1518	1462	6.43
13	A	1498	1443	1.45
14	A	1456	1403	19.57
15	A	1373	1323	7.91
16	A	1359	1309	9.26
17	A	1340	1291	0.24
18	A	1326	1277	23.77
19	A	1325	1276	2.19
20	A	1264	1218	2.69
21	A	1243	1197	1.70
22	A	1218	1173	7.74
23	A	1207	1163	4.78
24	A	1150	1108	164.09
25	A	1137	1095	109.76
26	A	1111	1070	12.23
27	A	1071	1032	14.15
28	A	993	956	6.22
29	A	954	919	8.45
30	A	926	892	2.29
31	A	911	878	3.68
32	A	877	845	38.10
33	A	836	806	42.74
34	A	783	755	0.84
35	A	735	708	44.55
36	A	666	642	88.24
37	A	624	602	68.90
38	A	591	570	19.82
39	A	505	486	31.93
40	A	491	473	13.55
41	A	346	333	2.76
42	A	258	249	2.75
43	A	183	176	0.23
44	A	45	44	0.30
45	A	33	32	2.21

Unscaled Zero Point Vibrational Energy (zpe) 31695.0 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 30535.0 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 B3LYPultrafine/TZVP

A	B	C
0.12134	0.05590	0.04488

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	0.141	0.788
C2	0.914	1.255	0.325
C3	2.027	0.512	-0.463
C4	1.526	-0.937	-0.558
N5	0.733	-1.080	0.665
C6	-1.374	0.171	-0.005
O7	-1.922	1.164	-0.407
O8	-1.899	-1.066	-0.164
H9	-0.361	0.289	1.829
H10	1.327	1.773	1.189
H11	0.387	1.992	-0.278
H12	2.966	0.543	0.090
H13	2.204	0.950	-1.445
H14	2.337	-1.667	-0.581
H15	0.928	-1.071	-1.474
H16	0.169	-1.919	0.689
H17	-2.744	-0.972	-0.628

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5470	2.4562	2.3394	1.4582	1.5393	2.4417	2.4008	1.0954	2.1759	2.1807	3.1258	3.2776	3.2957	2.7479	2.0745	3.2366
C2	1.5470		1.5528	2.4413	2.3664	2.5529	2.9303	3.6792	2.1959	1.0889	1.0880	2.1846	2.2118	3.3741	2.9409	3.2805	4.3870
C3	2.4562	1.5528		1.5358	2.3403	3.4478	4.0028	4.2413	3.3171	2.1923	2.2165	1.0902	1.0901	2.2041	2.1766	3.2688	4.9988
C4	2.3394	2.4413	1.5358		1.4645	3.1529	4.0409	3.4502	3.2806	3.2303	3.1549	2.1641	2.1921	1.0910	1.1023	2.0882	4.2710
N5	1.4582	2.3664	2.3403	1.4645		2.5400	3.6381	2.7598	2.1036	2.9607	3.2315	2.8190	3.2762	2.1137	2.1477	1.0115	3.7116
C6	1.5393	2.5529	3.4478	3.1529	2.5400		1.2040	1.3526	2.0986	3.3601	2.5475	4.3563	3.9347	4.1802	2.9992	2.6885	1.8896
O7	2.4417	2.9303	4.0028	4.0409	3.6381	1.2040		2.2432	2.8642	3.6712	2.4561	4.9523	4.2606	5.1170	3.7761	3.8834	2.2991
O8	2.4008	3.6792	4.2413	3.4502	2.7598	1.3526	2.2432		2.8586	4.5055	3.8190	5.1301	4.7476	4.2983	3.1154	2.3944	0.9687
H9	1.0954	2.1959	3.3171	3.2806	2.1036	2.0986	2.8642	2.8586		2.3378	2.8107	3.7623	4.2117	4.1123	3.7974	2.5405	3.6474
H10	2.1759	1.0889	2.1923	3.2303	2.9607	3.3601	3.6712	4.5055	2.3378		1.7563	2.3244	2.8955	3.9981	3.9168	3.9016	5.2357
H11	2.1807	1.0880	2.2165	3.1549	3.2315	2.5475	2.4561	3.8190	2.8107	1.7563		2.9808	2.3983	4.1569	3.3324	4.0342	4.3250
H12	3.1258	2.1846	1.0902	2.1641	2.8190	4.3563	4.9523	5.1301	3.7623	2.3244	2.9808		1.7613	2.3941	3.0344	3.7736	5.9508
H13	3.2776	2.2118	1.0901	2.1921	3.2762	3.9347	4.2606	4.7476	4.2117	2.8955	2.3983	1.7613		2.7587	2.3906	4.1138	5.3708
H14	3.2957	3.3741	2.2041	1.0910	2.1137	4.1802	5.1170	4.2983	4.1123	3.9981	4.1569	2.3941	2.7587		1.7712	2.5246	5.1283
H15	2.7479	2.9409	2.1766	1.1023	2.1477	2.9992	3.7761	3.1154	3.7974	3.9168	3.3324	3.0344	2.3906	1.7712		2.4437	3.7693
H16	2.0745	3.2805	3.2688	2.0882	1.0115	2.6885	3.8834	2.3944	2.5405	3.9016	4.0342	3.7736	4.1138	2.5246	2.4437		3.3345
H17	3.2366	4.3870	4.9988	4.2710	3.7116	1.8896	2.2991	0.9687	3.6474	5.2357	4.3250	5.9508	5.3708	5.1283	3.7693	3.3345

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.818	C1	C2	H10	110.063
C1	C2	H11	110.493	C1	N5	C4	106.337
C1	N5	H16	113.031	C1	C6	O7	125.314
C1	C6	O8	112.072	C2	C1	N5	103.851
C2	C1	C6	111.618	C2	C1	H9	111.261
C2	C3	C4	104.448	C2	C3	H12	110.267
C2	C3	H13	112.446	C3	C2	H10	110.954
C3	C2	H11	112.959	C3	C4	N5	102.501
C3	C4	H14	112.990	C3	C4	H15	110.103
C4	C3	H12	109.829	C4	C3	H13	112.073
C4	N5	H16	113.741	N5	C1	C6	115.825
N5	C1	H9	110.119	N5	C4	H14	110.761
N5	C4	H15	112.832	C6	C1	H9	104.331
C6	O8	H17	107.833	O7	C6	O8	122.561
H10	C2	H11	107.563	H12	C3	H13	107.772
H14	C4	H15	107.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.003
2	C	-0.312
3	C	-0.216
4	C	-0.184
5	N	-0.299
6	C	0.142
7	O	-0.298
8	O	-0.295
9	H	0.178
10	H	0.136
11	H	0.163
12	H	0.122
13	H	0.121
14	H	0.129
15	H	0.102
16	H	0.217
17	H	0.291

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

	x	y	z	Total
	0.244	-1.299	-0.435	1.392
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.862	6.099	-1.274
y	6.099	-50.431	2.802
z	-1.274	2.802	-48.238

Traceless
	x	y	z
x	2.473	6.099	-1.274
y	6.099	-2.881	2.802
z	-1.274	2.802	0.408

Polar
3z²-r²	0.816
x²-y²	3.569
xy	6.099
xz	-1.274
yz	2.802

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

	x	y	z
x	11.181	-0.016	0.082
y	-0.016	10.540	0.158
z	0.082	0.158	8.830

<r²> (average value of r²) Å²

<r²>	262.807
(<r²>)^1/2	16.211

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYPultrafine/TZVP

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: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)