CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G

	hartrees
Energy at 0K	-396.868014
Energy at 298.15K	-396.880488
HF Energy	-396.868014
Nuclear repulsion energy	401.344879

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 LSDA/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3383	3327	17.35
2	A	3365	3309	4.99
3	A	3098	3047	9.69
4	A	3080	3029	3.68
5	A	3050	3000	23.37
6	A	3032	2982	17.33
7	A	3027	2977	6.21
8	A	2992	2943	9.16
9	A	2858	2811	67.34
10	A	1776	1747	132.87
11	A	1502	1478	4.22
12	A	1491	1467	21.37
13	A	1469	1444	5.17
14	A	1428	1404	18.61
15	A	1351	1329	21.37
16	A	1329	1307	8.79
17	A	1317	1295	7.02
18	A	1295	1274	8.01
19	A	1287	1266	7.76
20	A	1239	1219	2.20
21	A	1206	1187	6.47
22	A	1187	1167	8.58
23	A	1165	1146	4.15
24	A	1127	1108	11.02
25	A	1088	1071	6.77
26	A	1077	1059	127.05
27	A	1070	1053	85.92
28	A	1006	989	17.12
29	A	954	938	3.30
30	A	925	910	1.72
31	A	910	895	6.27
32	A	861	847	34.60
33	A	840	827	34.88
34	A	773	760	6.70
35	A	720	708	60.06
36	A	672	661	127.10
37	A	607	597	43.86
38	A	570	560	37.89
39	A	500	492	46.25
40	A	495	487	31.38
41	A	363	357	6.41
42	A	272	267	2.90
43	A	202	198	0.43
44	A	84	83	0.43
45	A	62	61	1.12

Unscaled Zero Point Vibrational Energy (zpe) 31050.0 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 30540.8 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 LSDA/3-21G

A	B	C
0.11433	0.06187	0.04966

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

Geometric Data calculated at LSDA/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.056	0.149	0.833
C2	0.884	1.254	0.341
C3	1.961	0.506	-0.484
C4	1.440	-0.934	-0.578
N5	0.699	-1.083	0.679
C6	-1.322	0.184	0.010
O7	-1.863	1.185	-0.436
O8	-1.784	-1.086	-0.161
H9	-0.354	0.303	1.890
H10	1.334	1.778	1.198
H11	0.312	1.983	-0.255
H12	2.927	0.523	0.046
H13	2.100	0.949	-1.482
H14	2.251	-1.678	-0.649
H15	0.793	-1.031	-1.483
H16	0.101	-1.921	0.718
H17	-2.633	-1.067	-0.687

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5313	2.4349	2.3238	1.4533	1.5109	2.4385	2.3454	1.1090	2.1718	2.1635	3.1069	3.2627	3.2948	2.7338	2.0799	3.2296
C2	1.5313		1.5495	2.4374	2.3687	2.4748	2.8555	3.5843	2.1990	1.1006	1.1022	2.1895	2.2127	3.3828	2.9247	3.2922	4.3375
C3	2.4349	1.5495		1.5343	2.3391	3.3364	3.8842	4.0822	3.3221	2.2003	2.2262	1.1015	1.1011	2.2087	2.1732	3.2860	4.8601
C4	2.3238	2.4374	1.5343		1.4667	3.0372	3.9263	3.2537	3.2919	3.2436	3.1442	2.1734	2.1909	1.1029	1.1160	2.1089	4.0759
N5	1.4533	2.3687	2.3391	1.4667		2.4776	3.5984	2.6209	2.1202	2.9763	3.2287	2.8184	3.2809	2.1278	2.1643	1.0303	3.6007
C6	1.5109	2.4748	3.3364	3.0372	2.4776		1.2219	1.3620	2.1179	3.3182	2.4452	4.2630	3.8113	4.0828	2.8598	2.6381	1.9410
O7	2.4385	2.8555	3.8842	3.9263	3.5984	1.2219		2.2892	2.9089	3.6387	2.3234	4.8590	4.1054	5.0162	3.6136	3.8520	2.3935
O8	2.3454	3.5843	4.0822	3.2537	2.6209	1.3620	2.2892		2.8601	4.4465	3.7177	4.9820	4.5794	4.1069	2.8964	2.2412	0.9988
H9	1.1090	2.1990	3.3221	3.2919	2.1202	2.1179	2.9089	2.8601		2.3459	2.8047	3.7697	4.2202	4.1420	3.8035	2.5547	3.7026
H10	2.1718	1.1006	2.2003	3.2436	2.9763	3.3182	3.6387	4.4465	2.3459		1.7886	2.3323	2.9083	4.0243	3.9201	3.9288	5.2329
H11	2.1635	1.1022	2.2262	3.1442	3.2287	2.4452	2.3234	3.7177	2.8047	1.7886		3.0102	2.4027	4.1613	3.2895	4.0296	4.2616
H12	3.1069	2.1895	1.1015	2.1734	2.8184	4.2630	4.8590	4.9820	3.7697	2.3323	3.0102		1.7892	2.4046	3.0500	3.7962	5.8286
H13	3.2627	2.2127	1.1011	2.1909	3.2809	3.8113	4.1054	4.5794	4.2202	2.9083	2.4027	1.7892		2.7597	2.3722	4.1327	5.2054
H14	3.2948	3.3828	2.2087	1.1029	2.1278	4.0828	5.0162	4.1069	4.1420	4.0243	4.1613	2.4046	2.7597		1.7995	2.5599	4.9217
H15	2.7338	2.9247	2.1732	1.1160	2.1643	2.8598	3.6136	2.8964	3.8035	3.9201	3.2895	3.0500	2.3722	1.7995		2.4733	3.5171
H16	2.0799	3.2922	3.2860	2.1089	1.0303	2.6381	3.8520	2.2412	2.5547	3.9288	4.0296	3.7962	4.1327	2.5599	2.4733		3.1902
H17	3.2296	4.3375	4.8601	4.0759	3.6007	1.9410	2.3935	0.9988	3.7026	5.2329	4.2616	5.8286	5.2054	4.9217	3.5171	3.1902

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.437	C1	C2	H10	110.140
C1	C2	H11	109.394	C1	N5	C4	105.460
C1	N5	H16	112.624	C1	C6	O7	126.007
C1	C6	O8	109.339	C2	C1	N5	105.020
C2	C1	C6	108.875	C2	C1	H9	111.789
C2	C3	C4	104.441	C2	C3	H12	110.217
C2	C3	H13	112.084	C3	C2	H10	111.126
C3	C2	H11	113.102	C3	C4	N5	102.391
C3	C4	H14	112.736	C3	C4	H15	109.141
C4	C3	H12	110.001	C4	C3	H13	111.410
C4	N5	H16	114.113	N5	C1	C6	113.391
N5	C1	H9	110.965	N5	C4	H14	111.011
N5	C4	H15	113.160	C6	C1	H9	106.874
C6	O8	H17	109.645	O7	C6	O8	124.653
H10	C2	H11	108.575	H12	C3	H13	108.646
H14	C4	H15	108.381

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.239
2	C	-0.405
3	C	-0.415
4	C	-0.306
5	N	-0.495
6	C	0.550
7	O	-0.420
8	O	-0.510
9	H	0.260
10	H	0.226
11	H	0.237
12	H	0.232
13	H	0.214
14	H	0.223
15	H	0.185
16	H	0.289
17	H	0.374

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

	x	y	z	Total
	-0.723	-1.265	-0.553	1.559
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.813	5.882	-0.963
y	5.882	-49.110	3.325
z	-0.963	3.325	-46.768

Traceless
	x	y	z
x	3.126	5.882	-0.963
y	5.882	-3.319	3.325
z	-0.963	3.325	0.194

Polar
3z²-r²	0.387
x²-y²	4.297
xy	5.882
xz	-0.963
yz	3.325

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

	x	y	z
x	9.185	0.177	0.239
y	0.177	8.836	0.230
z	0.239	0.230	7.429

<r²> (average value of r²) Å²

<r²>	246.249
(<r²>)^1/2	15.692

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: LSDA/3-21G

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: LSDA/3-21G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)