CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-401.302778
Energy at 298.15K	-401.315174
HF Energy	-401.302778
Nuclear repulsion energy	396.170891

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3608	66.04
2	A	3556	3433	7.49
3	A	3130	3021	19.71
4	A	3101	2994	15.70
5	A	3087	2980	22.77
6	A	3079	2973	52.07
7	A	3062	2956	19.80
8	A	3024	2919	20.76
9	A	2935	2834	80.34
10	A	1806	1744	270.08
11	A	1533	1480	0.57
12	A	1518	1466	6.61
13	A	1499	1447	1.36
14	A	1456	1406	19.56
15	A	1373	1326	7.99
16	A	1358	1311	9.23
17	A	1340	1293	0.27
18	A	1326	1280	20.24
19	A	1326	1280	5.85
20	A	1264	1220	2.53
21	A	1243	1200	1.81
22	A	1217	1175	8.31
23	A	1208	1166	4.23
24	A	1150	1110	165.46
25	A	1136	1097	106.40
26	A	1111	1073	13.21
27	A	1072	1035	14.19
28	A	993	959	6.57
29	A	954	921	8.36
30	A	926	894	2.21
31	A	911	880	3.93
32	A	878	848	38.78
33	A	837	808	42.83
34	A	783	756	0.84
35	A	735	710	44.21
36	A	666	643	85.98
37	A	624	603	70.88
38	A	592	572	19.09
39	A	505	488	32.42
40	A	490	473	13.82
41	A	346	334	2.72
42	A	258	249	2.70
43	A	185	179	0.23
44	A	53	52	0.39
45	A	34	33	2.12

Unscaled Zero Point Vibrational Energy (zpe) 31709.7 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 30612.5 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/TZVP

A	B	C
0.12118	0.05596	0.04494

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	0.141	0.788
C2	0.913	1.256	0.324
C3	2.027	0.512	-0.463
C4	1.527	-0.937	-0.558
N5	0.734	-1.079	0.665
C6	-1.374	0.170	-0.005
O7	-1.923	1.164	-0.406
O8	-1.899	-1.066	-0.164
H9	-0.361	0.289	1.829
H10	1.327	1.774	1.188
H11	0.386	1.992	-0.279
H12	2.965	0.544	0.091
H13	2.205	0.949	-1.445
H14	2.337	-1.667	-0.580
H15	0.929	-1.072	-1.474
H16	0.169	-1.918	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	2.3396	1.4583	1.5394	2.4417	2.4009	1.0954	2.1759	2.1807	3.1257	3.2777	3.2958	2.7484	2.0744	3.2367
C2	1.5470		1.5528	2.4413	2.3664	2.5529	2.9305	3.6791	2.1960	1.0889	1.0880	2.1846	2.2118	3.3741	2.9411	3.2804	4.3869
C3	2.4562	1.5528		1.5358	2.3403	3.4482	4.0036	4.2413	3.3170	2.1923	2.2166	1.0902	1.0901	2.2041	2.1766	3.2687	4.9990
C4	2.3396	2.4413	1.5358		1.4645	3.1535	4.0420	3.4504	3.2806	3.2304	3.1549	2.1640	2.1920	1.0910	1.1024	2.0883	4.2714
N5	1.4583	2.3664	2.3403	1.4645		2.5402	3.6384	2.7599	2.1036	2.9609	3.2315	2.8190	3.2762	2.1137	2.1479	1.0115	3.7118
C6	1.5394	2.5529	3.4482	3.1535	2.5402		1.2040	1.3526	2.0985	3.3599	2.5475	4.3565	3.9352	4.1807	3.0003	2.6884	1.8895
O7	2.4417	2.9305	4.0036	4.0420	3.6384	1.2040		2.2432	2.8638	3.6709	2.4565	4.9529	4.2619	5.1181	3.7778	3.8833	2.2990
O8	2.4009	3.6791	4.2413	3.4504	2.7599	1.3526	2.2432		2.8589	4.5054	3.8188	5.1301	4.7476	4.2986	3.1159	2.3942	0.9687
H9	1.0954	2.1960	3.3170	3.2806	2.1036	2.0985	2.8638	2.8589		2.3378	2.8109	3.7621	4.2118	4.1122	3.7979	2.5404	3.6476
H10	2.1759	1.0889	2.1923	3.2304	2.9609	3.3599	3.6709	4.5054	2.3378		1.7562	2.3244	2.8955	3.9982	3.9170	3.9017	5.2354
H11	2.1807	1.0880	2.2166	3.1549	3.2315	2.5475	2.4565	3.8188	2.8109	1.7562		2.9808	2.3984	4.1570	3.3326	4.0340	4.3247
H12	3.1257	2.1846	1.0902	2.1640	2.8190	4.3565	4.9529	5.1301	3.7621	2.3244	2.9808		1.7613	2.3940	3.0343	3.7736	5.9509
H13	3.2777	2.2118	1.0901	2.1920	3.2762	3.9352	4.2619	4.7476	4.2118	2.8955	2.3984	1.7613		2.7587	2.3905	4.1137	5.3711
H14	3.2958	3.3741	2.2041	1.0910	2.1137	4.1807	5.1181	4.2986	4.1122	3.9982	4.1570	2.3940	2.7587		1.7711	2.5248	5.1288
H15	2.7484	2.9411	2.1766	1.1024	2.1479	3.0003	3.7778	3.1159	3.7979	3.9170	3.3326	3.0343	2.3905	1.7711		2.4438	3.7701
H16	2.0744	3.2804	3.2687	2.0883	1.0115	2.6884	3.8833	2.3942	2.5404	3.9017	4.0340	3.7736	4.1137	2.5248	2.4438		3.3344
H17	3.2367	4.3869	4.9990	4.2714	3.7118	1.8895	2.2990	0.9687	3.6476	5.2354	4.3247	5.9509	5.3711	5.1288	3.7701	3.3344

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.819	C1	C2	H10	110.058
C1	C2	H11	110.497	C1	N5	C4	106.348
C1	N5	H16	113.015	C1	C6	O7	125.314
C1	C6	O8	112.077	C2	C1	N5	103.850
C2	C1	C6	111.618	C2	C1	H9	111.270
C2	C3	C4	104.453	C2	C3	H12	110.264
C2	C3	H13	112.447	C3	C2	H10	110.957
C3	C2	H11	112.963	C3	C4	N5	102.500
C3	C4	H14	112.992	C3	C4	H15	110.102
C4	C3	H12	109.827	C4	C3	H13	112.072
C4	N5	H16	113.746	N5	C1	C6	115.832
N5	C1	H9	110.111	N5	C4	H14	110.759
N5	C4	H15	112.843	C6	C1	H9	104.324
C6	O8	H17	107.830	O7	C6	O8	122.556
H10	C2	H11	107.557	H12	C3	H13	107.772
H14	C4	H15	107.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.003
2	C	-0.313
3	C	-0.216
4	C	-0.185
5	N	-0.299
6	C	0.142
7	O	-0.298
8	O	-0.294
9	H	0.178
10	H	0.137
11	H	0.163
12	H	0.123
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
	0.245	-1.303	-0.437	1.396
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.902	6.108	-1.274
y	6.108	-50.409	2.779
z	-1.274	2.779	-48.230

Traceless
	x	y	z
x	2.418	6.108	-1.274
y	6.108	-2.842	2.779
z	-1.274	2.779	0.425

Polar
3z²-r²	0.849
x²-y²	3.507
xy	6.108
xz	-1.274
yz	2.779

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

	x	y	z
x	11.176	-0.019	0.081
y	-0.019	10.542	0.160
z	0.081	0.160	8.832

<r²> (average value of r²) Å²

<r²>	262.635
(<r²>)^1/2	16.206

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYP/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: B3LYP/TZVP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)