CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-400.470547
Energy at 298.15K	-400.482907
HF Energy	-400.195281
Nuclear repulsion energy	392.543753

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3617	3617	37.21
2	A	3590	3590	5.19
3	A	3167	3167	25.64
4	A	3143	3143	16.49
5	A	3127	3127	32.75
6	A	3114	3114	32.54
7	A	3094	3094	21.85
8	A	3067	3067	18.30
9	A	2967	2967	84.75
10	A	1711	1711	164.86
11	A	1587	1587	2.17
12	A	1574	1574	8.55
13	A	1556	1556	1.59
14	A	1493	1493	14.77
15	A	1404	1404	9.40
16	A	1386	1386	1.71
17	A	1384	1384	2.88
18	A	1367	1367	5.81
19	A	1345	1345	29.06
20	A	1295	1295	2.23
21	A	1268	1268	1.75
22	A	1243	1243	9.25
23	A	1230	1230	4.85
24	A	1165	1165	17.44
25	A	1146	1146	17.02
26	A	1119	1119	142.14
27	A	1093	1093	111.95
28	A	1007	1007	13.41
29	A	971	971	13.92
30	A	945	945	1.49
31	A	922	922	6.63
32	A	883	883	17.46
33	A	832	832	48.75
34	A	796	796	3.18
35	A	717	717	53.30
36	A	668	668	128.64
37	A	629	629	90.25
38	A	583	583	56.05
39	A	510	510	17.86
40	A	485	485	34.63
41	A	344	344	4.09
42	A	263	263	2.81
43	A	178	178	0.62
44	A	48	48	1.11
45	A	28	28	0.71

Unscaled Zero Point Vibrational Energy (zpe) 32028.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32028.1 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 B2PLYP/6-31G

A	B	C
0.11848	0.05522	0.04426

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.061	0.151	0.805
C2	0.915	1.264	0.329
C3	2.032	0.512	-0.465
C4	1.533	-0.947	-0.564
N5	0.720	-1.089	0.664
C6	-1.369	0.179	-0.002
O7	-1.927	1.194	-0.423
O8	-1.896	-1.086	-0.163
H9	-0.361	0.298	1.851
H10	1.336	1.783	1.193
H11	0.387	2.004	-0.275
H12	2.973	0.544	0.092
H13	2.212	0.952	-1.450
H14	2.347	-1.676	-0.582
H15	0.940	-1.084	-1.487
H16	0.161	-1.937	0.713
H17	-2.752	-1.079	-0.640

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5544	2.4744	2.3704	1.4713	1.5370	2.4657	2.4155	1.0982	2.1831	2.1917	3.1407	3.3003	3.3256	2.7887	2.1011	3.2925
C2	1.5544		1.5633	2.4632	2.3842	2.5494	2.9404	3.6962	2.2082	1.0923	1.0921	2.1931	2.2242	3.3951	2.9679	3.3102	4.4572
C3	2.4744	1.5633		1.5454	2.3583	3.4484	4.0176	4.2517	3.3371	2.2017	2.2290	1.0935	1.0935	2.2144	2.1872	3.2995	5.0443
C4	2.3704	2.4632	1.5454		1.4798	3.1632	4.0715	3.4558	3.3118	3.2524	3.1793	2.1737	2.2025	1.0932	1.1058	2.1197	4.2876
N5	1.4713	2.3842	2.3583	1.4798		2.5320	3.6601	2.7433	2.1210	2.9846	3.2498	2.8409	3.2956	2.1325	2.1622	1.0164	3.7080
C6	1.5370	2.5494	3.4484	3.1632	2.5320		1.2326	1.3797	2.1124	3.3638	2.5473	4.3577	3.9393	4.1939	3.0218	2.7069	1.9753
O7	2.4657	2.9404	4.0176	4.0715	3.6601	1.2326		2.2945	2.9031	3.6886	2.4562	4.9694	4.2717	5.1512	3.8130	3.9308	2.4271
O8	2.4155	3.6962	4.2517	3.4558	2.7433	1.3797	2.2945		2.8855	4.5293	3.8436	5.1407	4.7631	4.3051	3.1302	2.3925	0.9796
H9	1.0982	2.2082	3.3371	3.3118	2.1210	2.1124	2.9031	2.8855		2.3493	2.8274	3.7772	4.2362	4.1413	3.8395	2.5612	3.7170
H10	2.1831	1.0923	2.2017	3.2524	2.9846	3.3638	3.6886	4.5293	2.3493		1.7623	2.3294	2.9059	4.0175	3.9441	3.9304	5.3158
H11	2.1917	1.0921	2.2290	3.1793	3.2498	2.5473	2.4562	3.8436	2.8274	1.7623		2.9922	2.4125	4.1815	3.3628	4.0694	4.4144
H12	3.1407	2.1931	1.0935	2.1737	2.8409	4.3577	4.9694	5.1407	3.7772	2.3294	2.9922		1.7668	2.4032	3.0452	3.8007	5.9946
H13	3.3003	2.2242	1.0935	2.2025	3.2956	3.9393	4.2717	4.7631	4.2362	2.9059	2.4125	1.7668		2.7709	2.4003	4.1507	5.4237
H14	3.3256	3.3951	2.2144	1.0932	2.1325	4.1939	5.1512	4.3051	4.1413	4.0175	4.1815	2.4032	2.7709		1.7752	2.5544	5.1342
H15	2.7887	2.9679	2.1872	1.1058	2.1622	3.0218	3.8130	3.1302	3.8395	3.9441	3.3628	3.0452	2.4003	1.7752		2.4849	3.7874
H16	2.1011	3.3102	3.2995	2.1197	1.0164	2.7069	3.9308	2.3925	2.5612	3.9304	4.0694	3.8007	4.1507	2.5544	2.4849		3.3243
H17	3.2925	4.4572	5.0443	4.2876	3.7080	1.9753	2.4271	0.9796	3.7170	5.3158	4.4144	5.9946	5.4237	5.1342	3.7874	3.3243

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.061	C1	C2	H10	109.912
C1	C2	H11	110.603	C1	N5	C4	106.874
C1	N5	H16	114.006	C1	C6	O7	125.464
C1	C6	O8	111.701	C2	C1	N5	103.963
C2	C1	C6	111.110	C2	C1	H9	111.543
C2	C3	C4	104.808	C2	C3	H12	110.010
C2	C3	H13	112.483	C3	C2	H10	110.760
C3	C2	H11	112.957	C3	C4	N5	102.415
C3	C4	H14	113.001	C3	C4	H15	110.069
C4	C3	H12	109.729	C4	C3	H13	112.014
C4	N5	H16	114.972	N5	C1	C6	114.617
N5	C1	H9	110.421	N5	C4	H14	111.057
N5	C4	H15	112.688	C6	C1	H9	105.347
C6	O8	H17	112.592	O7	C6	O8	122.786
H10	C2	H11	107.555	H12	C3	H13	107.782
H14	C4	H15	107.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.052
2	C	-0.281
3	C	-0.259
4	C	-0.111
5	N	-0.581
6	C	0.511
7	O	-0.415
8	O	-0.590
9	H	0.189
10	H	0.150
11	H	0.178
12	H	0.152
13	H	0.138
14	H	0.150
15	H	0.120
16	H	0.306
17	H	0.394

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

	x	y	z	Total
	0.005	-1.161	-0.446	1.243
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.483	5.902	-1.362
y	5.902	-50.812	3.519
z	-1.362	3.519	-48.085

Traceless
	x	y	z
x	3.965	5.902	-1.362
y	5.902	-4.027	3.519
z	-1.362	3.519	0.063

Polar
3z²-r²	0.125
x²-y²	5.328
xy	5.902
xz	-1.362
yz	3.519

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

	x	y	z
x	9.607	0.025	0.157
y	0.025	9.279	0.041
z	0.157	0.041	7.467

<r²> (average value of r²) Å²

<r²>	266.224
(<r²>)^1/2	16.316

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP/6-31G

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: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)