CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-400.710270
Energy at 298.15K	-400.722452
HF Energy	-400.710270
Nuclear repulsion energy	394.408331

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3633	3592	48.53
2	A	3475	3436	5.59
3	A	3079	3044	17.83
4	A	3056	3021	10.75
5	A	3030	2995	23.22
6	A	3025	2990	46.29
7	A	3008	2974	19.49
8	A	2965	2932	19.22
9	A	2868	2836	90.28
10	A	1752	1732	253.70
11	A	1477	1460	0.46
12	A	1462	1446	7.61
13	A	1443	1427	1.22
14	A	1398	1382	20.43
15	A	1318	1303	8.33
16	A	1306	1291	13.14
17	A	1284	1269	5.70
18	A	1273	1259	22.30
19	A	1268	1254	1.43
20	A	1213	1200	1.31
21	A	1197	1183	1.35
22	A	1170	1157	15.88
23	A	1162	1149	1.09
24	A	1116	1103	58.14
25	A	1102	1090	182.34
26	A	1071	1059	8.22
27	A	1050	1038	10.67
28	A	974	962	5.31
29	A	936	925	8.87
30	A	907	897	3.40
31	A	893	883	3.06
32	A	856	846	52.50
33	A	814	805	32.23
34	A	756	748	0.90
35	A	715	707	41.19
36	A	654	646	102.77
37	A	603	596	45.12
38	A	572	565	18.33
39	A	495	489	36.26
40	A	469	463	13.44
41	A	337	333	2.59
42	A	248	245	2.50
43	A	181	179	0.19
44	A	60	59	0.25
45	A	35	34	2.32

Unscaled Zero Point Vibrational Energy (zpe) 30852.6 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 30500.9 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/6-31+G**

A	B	C
0.11855	0.05607	0.04507

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.139	0.795
C2	0.916	1.260	0.331
C3	2.027	0.516	-0.470
C4	1.520	-0.937	-0.567
N5	0.743	-1.083	0.671
C6	-1.375	0.170	-0.004
O7	-1.931	1.177	-0.409
O8	-1.896	-1.079	-0.164
H9	-0.361	0.284	1.848
H10	1.339	1.780	1.202
H11	0.378	2.005	-0.271
H12	2.979	0.543	0.081
H13	2.199	0.960	-1.462
H14	2.336	-1.677	-0.601
H15	0.904	-1.068	-1.486
H16	0.173	-1.931	0.698
H17	-2.748	-0.982	-0.634

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5521	2.4625	2.3420	1.4633	1.5468	2.4615	2.4089	1.1068	2.1891	2.1919	3.1406	3.2918	3.3094	2.7521	2.0843	3.2505
C2	1.5521		1.5580	2.4488	2.3738	2.5599	2.9431	3.6907	2.2106	1.0995	1.0993	2.1982	2.2245	3.3926	2.9526	3.2963	4.4022
C3	2.4625	1.5580		1.5419	2.3466	3.4513	4.0131	4.2452	3.3360	2.2062	2.2309	1.1009	1.1006	2.2186	2.1911	3.2840	5.0064
C4	2.3420	2.4488	1.5419		1.4685	3.1505	4.0504	3.4423	3.2956	3.2473	3.1701	2.1776	2.2050	1.1019	1.1140	2.0976	4.2685
N5	1.4633	2.3738	2.3466	1.4685		2.5520	3.6639	2.7673	2.1151	2.9724	3.2494	2.8278	3.2929	2.1234	2.1624	1.0215	3.7277
C6	1.5468	2.5599	3.4513	3.1505	2.5520		1.2195	1.3620	2.1154	3.3790	2.5521	4.3718	3.9401	4.1883	2.9870	2.7024	1.8986
O7	2.4615	2.9431	4.0131	4.0504	3.6639	1.2195		2.2696	2.8911	3.6950	2.4565	4.9755	4.2675	5.1372	3.7733	3.9129	2.3190
O8	2.4089	3.6907	4.2452	3.4423	2.7673	1.3620	2.2696		2.8742	4.5279	3.8328	5.1438	4.7547	4.2959	3.0961	2.3974	0.9779
H9	1.1068	2.2106	3.3360	3.2956	2.1151	2.1154	2.8911	2.8742		2.3547	2.8287	3.7880	4.2388	4.1376	3.8135	2.5521	3.6686
H10	2.1891	1.0995	2.2062	3.2473	2.9724	3.3790	3.6950	4.5279	2.3547		1.7741	2.3404	2.9173	4.0248	3.9402	3.9220	5.2629
H11	2.1919	1.0993	2.2309	3.1701	3.2494	2.5521	2.4565	3.8328	2.8287	1.7741		3.0050	2.4137	4.1836	3.3459	4.0585	4.3381
H12	3.1406	2.1982	1.1009	2.1776	2.8278	4.3718	4.9755	5.1438	3.7880	2.3404	3.0050		1.7789	2.4106	3.0592	3.7917	5.9697
H13	3.2918	2.2245	1.1006	2.2050	3.2929	3.9401	4.2675	4.7547	4.2388	2.9173	2.4137	1.7789		2.7775	2.4062	4.1381	5.3780
H14	3.3094	3.3926	2.2186	1.1019	2.1234	4.1883	5.1372	4.2959	4.1376	4.0248	4.1836	2.4106	2.7775		1.7896	2.5356	5.1310
H15	2.7521	2.9526	2.1911	1.1140	2.1624	2.9870	3.7733	3.0961	3.8135	3.9402	3.3459	3.0592	2.4062	1.7896		2.4587	3.7508
H16	2.0843	3.2963	3.2840	2.0976	1.0215	2.7024	3.9129	2.3974	2.5521	3.9220	4.0585	3.7917	4.1381	2.5356	2.4587		3.3474
H17	3.2505	4.4022	5.0064	4.2685	3.7277	1.8986	2.3190	0.9779	3.6686	5.2629	4.3381	5.9697	5.3780	5.1310	3.7508	3.3474

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.700	C1	C2	H10	110.119
C1	C2	H11	110.353	C1	N5	C4	106.037
C1	N5	H16	112.823	C1	C6	O7	125.289
C1	C6	O8	111.663	C2	C1	N5	103.811
C2	C1	C6	111.390	C2	C1	H9	111.379
C2	C3	C4	104.359	C2	C3	H12	110.343
C2	C3	H13	112.454	C3	C2	H10	111.057
C3	C2	H11	113.045	C3	C4	N5	102.397
C3	C4	H14	113.049	C3	C4	H15	110.129
C4	C3	H12	109.841	C4	C3	H13	112.032
C4	N5	H16	113.571	N5	C1	C6	115.924
N5	C1	H9	109.994	N5	C4	H14	110.590
N5	C4	H15	112.999	C6	C1	H9	104.506
C6	O8	H17	107.322	O7	C6	O8	122.993
H10	C2	H11	107.574	H12	C3	H13	107.806
H14	C4	H15	107.729

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.112
2	C	-0.320
3	C	-0.345
4	C	-0.253
5	N	-0.295
6	C	0.212
7	O	-0.392
8	O	-0.404
9	H	0.193
10	H	0.173
11	H	0.197
12	H	0.179
13	H	0.170
14	H	0.161
15	H	0.158
16	H	0.307
17	H	0.369

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

	x	y	z	Total
	0.259	-1.298	-0.462	1.401
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.537	6.186	-1.391
y	6.186	-50.353	2.659
z	-1.391	2.659	-48.661

Traceless
	x	y	z
x	1.970	6.186	-1.391
y	6.186	-2.254	2.659
z	-1.391	2.659	0.284

Polar
3z²-r²	0.568
x²-y²	2.816
xy	6.186
xz	-1.391
yz	2.659

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

	x	y	z
x	12.085	-0.075	0.249
y	-0.075	11.329	0.135
z	0.249	0.135	9.627

<r²> (average value of r²) Å²

<r²>	263.289
(<r²>)^1/2	16.226

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBEPBE/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)