CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-401.251254
Energy at 298.15K	-401.263686
HF Energy	-401.251254
Nuclear repulsion energy	396.420690

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3601	38.09
2	A	3553	3433	2.67
3	A	3128	3023	29.55
4	A	3098	2994	19.95
5	A	3085	2981	29.03
6	A	3076	2973	64.96
7	A	3059	2956	21.14
8	A	3025	2923	24.72
9	A	2934	2835	90.52
10	A	1823	1762	259.95
11	A	1543	1491	0.81
12	A	1529	1477	6.53
13	A	1508	1457	1.63
14	A	1468	1418	19.73
15	A	1378	1332	9.95
16	A	1367	1321	5.33
17	A	1345	1299	1.08
18	A	1339	1294	12.17
19	A	1329	1284	3.93
20	A	1270	1227	3.35
21	A	1249	1207	2.30
22	A	1221	1180	11.23
23	A	1215	1174	3.73
24	A	1166	1126	242.94
25	A	1146	1107	42.02
26	A	1116	1078	11.24
27	A	1078	1042	11.87
28	A	1000	966	6.68
29	A	958	926	7.42
30	A	930	898	2.25
31	A	915	884	5.25
32	A	889	860	52.64
33	A	845	816	39.49
34	A	787	761	1.77
35	A	744	719	43.45
36	A	688	665	117.46
37	A	632	610	46.09
38	A	598	578	16.53
39	A	512	495	36.51
40	A	490	474	11.90
41	A	347	336	2.39
42	A	259	250	2.90
43	A	187	181	0.27
44	A	57	55	0.17
45	A	37	36	1.95

Unscaled Zero Point Vibrational Energy (zpe) 31822.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 30750.5 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/6-311G*

A	B	C
0.12068	0.05629	0.04521

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	0.149	0.795
C2	0.913	1.260	0.319
C3	2.019	0.509	-0.473
C4	1.512	-0.940	-0.556
N5	0.734	-1.073	0.677
C6	-1.373	0.172	0.001
O7	-1.928	1.158	-0.408
O8	-1.876	-1.072	-0.168
H9	-0.355	0.301	1.839
H10	1.334	1.786	1.177
H11	0.381	1.995	-0.284
H12	2.964	0.540	0.073
H13	2.193	0.942	-1.460
H14	2.320	-1.675	-0.585
H15	0.904	-1.078	-1.468
H16	0.162	-1.909	0.703
H17	-2.715	-0.985	-0.642

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5477	2.4562	2.3370	1.4589	1.5394	2.4449	2.3951	1.0972	2.1797	2.1819	3.1275	3.2802	3.2958	2.7460	2.0713	3.2302
C2	1.5477		1.5542	2.4426	2.3680	2.5518	2.9344	3.6678	2.1988	1.0906	1.0892	2.1879	2.2150	3.3780	2.9431	3.2795	4.3739
C3	2.4562	1.5542		1.5376	2.3410	3.4417	4.0007	4.2146	3.3199	2.1959	2.2195	1.0918	1.0917	2.2073	2.1804	3.2676	4.9677
C4	2.3370	2.4426	1.5376		1.4647	3.1412	4.0317	3.4122	3.2803	3.2352	3.1568	2.1671	2.1954	1.0927	1.1042	2.0846	4.2282
N5	1.4589	2.3680	2.3410	1.4647		2.5386	3.6390	2.7429	2.1033	2.9641	3.2349	2.8186	3.2800	2.1143	2.1517	1.0125	3.6937
C6	1.5394	2.5518	3.4417	3.1412	2.5386		1.2038	1.3517	2.1043	3.3638	2.5464	4.3533	3.9300	4.1700	2.9837	2.6789	1.8853
O7	2.4449	2.9344	4.0007	4.0317	3.6390	1.2038		2.2433	2.8733	3.6807	2.4595	4.9545	4.2587	5.1089	3.7606	3.8742	2.2954
O8	2.3951	3.6678	4.2146	3.4122	2.7429	1.3517	2.2433		2.8680	4.5030	3.8096	5.1070	4.7198	4.2593	3.0682	2.3691	0.9679
H9	1.0972	2.1988	3.3199	3.2803	2.1033	2.1043	2.8733	2.8680		2.3436	2.8135	3.7669	4.2169	4.1148	3.7971	2.5384	3.6580
H10	2.1797	1.0906	2.1959	3.2352	2.9641	3.3638	3.6807	4.5030	2.3436		1.7568	2.3299	2.8994	4.0064	3.9221	3.9051	5.2331
H11	2.1819	1.0892	2.2195	3.1568	3.2349	2.5464	2.4595	3.8096	2.8135	1.7568		2.9858	2.4032	4.1612	3.3345	4.0327	4.3128
H12	3.1275	2.1879	1.0918	2.1671	2.8186	4.3533	4.9545	5.1070	3.7669	2.3299	2.9858		1.7625	2.3986	3.0396	3.7743	5.9241
H13	3.2802	2.2150	1.0917	2.1954	3.2800	3.9300	4.2587	4.7198	4.2169	2.8994	2.4032	1.7625		2.7616	2.3961	4.1141	5.3361
H14	3.2958	3.3780	2.2073	1.0927	2.1143	4.1700	5.1089	4.2593	4.1148	4.0064	4.1612	2.3986	2.7616		1.7725	2.5234	5.0826
H15	2.7460	2.9431	2.1804	1.1042	2.1517	2.9837	3.7606	3.0682	3.7971	3.9221	3.3345	3.0396	2.3961	1.7725		2.4393	3.7131
H16	2.0713	3.2795	3.2676	2.0846	1.0125	2.6789	3.8742	2.3691	2.5384	3.9051	4.0327	3.7743	4.1141	2.5234	2.4393		3.3078
H17	3.2302	4.3739	4.9677	4.2282	3.6937	1.8853	2.2954	0.9679	3.6580	5.2331	4.3128	5.9241	5.3361	5.0826	3.7131	3.3078

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.716	C1	C2	H10	110.209
C1	C2	H11	110.465	C1	N5	C4	106.138
C1	N5	H16	112.635	C1	C6	O7	125.619
C1	C6	O8	111.715	C2	C1	N5	103.882
C2	C1	C6	111.500	C2	C1	H9	111.336
C2	C3	C4	104.376	C2	C3	H12	110.334
C2	C3	H13	112.509	C3	C2	H10	111.042
C3	C2	H11	113.025	C3	C4	N5	102.448
C3	C4	H14	113.016	C3	C4	H15	110.165
C4	C3	H12	109.856	C4	C3	H13	112.119
C4	N5	H16	113.342	N5	C1	C6	115.678
N5	C1	H9	109.941	N5	C4	H14	110.687
N5	C4	H15	113.024	C6	C1	H9	104.659
C6	O8	H17	107.581	O7	C6	O8	122.651
H10	C2	H11	107.405	H12	C3	H13	107.648
H14	C4	H15	107.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.168
2	C	-0.433
3	C	-0.401
4	C	-0.274
5	N	-0.516
6	C	0.409
7	O	-0.326
8	O	-0.512
9	H	0.242
10	H	0.221
11	H	0.235
12	H	0.213
13	H	0.210
14	H	0.209
15	H	0.182
16	H	0.313
17	H	0.395

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

	x	y	z	Total
	0.018	-1.283	-0.484	1.372
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.431	5.947	-1.031
y	5.947	-49.966	2.645
z	-1.031	2.645	-47.793

Traceless
	x	y	z
x	2.448	5.947	-1.031
y	5.947	-2.854	2.645
z	-1.031	2.645	0.405

Polar
3z²-r²	0.811
x²-y²	3.534
xy	5.947
xz	-1.031
yz	2.645

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

	x	y	z
x	10.485	0.053	0.081
y	0.053	9.890	0.207
z	0.081	0.207	8.151

<r²> (average value of r²) Å²

<r²>	261.384
(<r²>)^1/2	16.167

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYP/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)