CCCBDB calculation results Page

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

Energy calculated at LSDA/6-311G*

	hartrees
Energy at 0K	-399.154453
Energy at 298.15K	-399.166878
HF Energy	-399.154453
Nuclear repulsion energy	401.995621

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3536	43.00
2	A	3457	3400	6.54
3	A	3066	3016	16.58
4	A	3047	2998	7.24
5	A	3021	2971	27.21
6	A	3014	2965	27.59
7	A	3000	2951	15.19
8	A	2956	2908	16.30
9	A	2836	2789	84.22
10	A	1820	1790	234.70
11	A	1463	1440	2.71
12	A	1449	1426	13.22
13	A	1428	1404	3.39
14	A	1411	1388	28.83
15	A	1342	1320	29.42
16	A	1323	1301	5.73
17	A	1291	1270	8.69
18	A	1276	1256	5.56
19	A	1265	1245	4.63
20	A	1219	1200	1.61
21	A	1207	1187	3.75
22	A	1190	1170	23.52
23	A	1169	1150	20.40
24	A	1142	1124	171.41
25	A	1133	1115	46.50
26	A	1077	1059	1.43
27	A	1066	1049	1.77
28	A	1003	987	7.38
29	A	963	948	6.73
30	A	936	920	4.50
31	A	909	895	3.34
32	A	880	866	68.22
33	A	835	822	33.44
34	A	776	763	4.86
35	A	744	732	51.16
36	A	690	679	123.02
37	A	613	603	37.79
38	A	585	575	15.56
39	A	513	505	40.20
40	A	487	479	16.90
41	A	355	349	2.51
42	A	259	255	2.76
43	A	196	193	0.18
44	A	70	69	0.12
45	A	51	50	2.09

Unscaled Zero Point Vibrational Energy (zpe) 31062.9 cm^-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 30556.5 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 LSDA/6-311G*

A	B	C
0.12068	0.05951	0.04783

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

Geometric Data calculated at LSDA/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.045	0.155	0.810
C2	0.899	1.247	0.320
C3	1.963	0.494	-0.489
C4	1.436	-0.929	-0.563
N5	0.719	-1.059	0.688
C6	-1.333	0.173	0.013
O7	-1.882	1.155	-0.412
O8	-1.799	-1.071	-0.168
H9	-0.346	0.315	1.862
H10	1.344	1.777	1.173
H11	0.341	1.981	-0.278
H12	2.929	0.509	0.037
H13	2.113	0.928	-1.487
H14	2.238	-1.681	-0.629
H15	0.780	-1.046	-1.455
H16	0.127	-1.891	0.726
H17	-2.634	-0.990	-0.668

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5245	2.4156	2.2918	1.4396	1.5144	2.4229	2.3525	1.1060	2.1662	2.1609	3.0929	3.2455	3.2632	2.6926	2.0547	3.1935
C2	1.5245		1.5345	2.4093	2.3425	2.4953	2.8775	3.5903	2.1900	1.0981	1.0991	2.1783	2.2008	3.3563	2.9019	3.2572	4.2971
C3	2.4156	1.5345		1.5197	2.3119	3.3493	3.9031	4.0874	3.3001	2.1884	2.2110	1.0994	1.0991	2.1962	2.1689	3.2459	4.8348
C4	2.2918	2.4093	1.5197		1.4472	3.0350	3.9216	3.2618	3.2561	3.2160	3.1227	2.1584	2.1824	1.1007	1.1131	2.0734	4.0722
N5	1.4396	2.3425	2.3119	1.4472		2.4867	3.5890	2.6591	2.0979	2.9443	3.2126	2.7869	3.2594	2.1037	2.1433	1.0217	3.6176
C6	1.5144	2.4953	3.3493	3.0350	2.4867		1.2030	1.3413	2.1007	3.3289	2.4810	4.2746	3.8333	4.0737	2.8466	2.6269	1.8739
O7	2.4229	2.8775	3.9031	3.9216	3.5890	1.2030		2.2415	2.8705	3.6483	2.3759	4.8751	4.1441	5.0063	3.6083	3.8227	2.2876
O8	2.3525	3.5903	4.0874	3.2618	2.6591	1.3413	2.2415		2.8552	4.4482	3.7297	4.9890	4.5873	4.1080	2.8823	2.2757	0.9772
H9	1.1060	2.1900	3.3001	3.2561	2.0979	2.1007	2.8705	2.8552		2.3385	2.7982	3.7537	4.2001	4.1062	3.7576	2.5260	3.6523
H10	2.1662	1.0981	2.1884	3.2160	2.9443	3.3289	3.6483	4.4482	2.3385		1.7758	2.3251	2.8961	3.9996	3.8971	3.8902	5.1838
H11	2.1609	1.0991	2.2110	3.1227	3.2126	2.4810	2.3759	3.7297	2.7982	1.7758		2.9937	2.3900	4.1388	3.2772	4.0063	4.2232
H12	3.0929	2.1783	1.0994	2.1584	2.7869	4.2746	4.8751	4.9890	3.7537	2.3251	2.9937		1.7789	2.3912	3.0432	3.7532	5.8048
H13	3.2455	2.2008	1.0991	2.1824	3.2594	3.8333	4.1441	4.5873	4.2001	2.8961	2.3900	1.7789		2.7489	2.3820	4.0977	5.1859
H14	3.2632	3.3563	2.1962	1.1007	2.1037	4.0737	5.0063	4.1080	4.1062	3.9996	4.1388	2.3912	2.7489		1.7914	2.5168	4.9209
H15	2.6926	2.9019	2.1689	1.1131	2.1433	2.8466	3.6083	2.8823	3.7576	3.8971	3.2772	3.0432	2.3820	1.7914		2.4282	3.5046
H16	2.0547	3.2572	3.2459	2.0734	1.0217	2.6269	3.8227	2.2757	2.5260	3.8902	4.0063	3.7532	4.0977	2.5168	2.4282		3.2217
H17	3.1935	4.2971	4.8348	4.0722	3.6176	1.8739	2.2876	0.9772	3.6523	5.1838	4.2232	5.8048	5.1859	4.9209	3.5046	3.2217

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.305	C1	C2	H10	110.316
C1	C2	H11	109.844	C1	N5	C4	105.099
C1	N5	H16	112.079	C1	C6	O7	125.775
C1	C6	O8	110.790	C2	C1	N5	104.387
C2	C1	C6	110.396	C2	C1	H9	111.733
C2	C3	C4	104.155	C2	C3	H12	110.497
C2	C3	H13	112.310	C3	C2	H10	111.375
C3	C2	H11	113.145	C3	C4	N5	102.354
C3	C4	H14	112.915	C3	C4	H15	109.973
C4	C3	H12	109.957	C4	C3	H13	111.891
C4	N5	H16	113.111	N5	C1	C6	114.639
N5	C1	H9	110.315	N5	C4	H14	110.574
N5	C4	H15	113.021	C6	C1	H9	105.523
C6	O8	H17	106.792	O7	C6	O8	123.435
H10	C2	H11	107.841	H12	C3	H13	108.019
H14	C4	H15	108.028

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.273
2	C	-0.494
3	C	-0.468
4	C	-0.373
5	N	-0.477
6	C	0.343
7	O	-0.281
8	O	-0.476
9	H	0.281
10	H	0.257
11	H	0.269
12	H	0.250
13	H	0.246
14	H	0.246
15	H	0.215
16	H	0.330
17	H	0.406

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

	x	y	z	Total
	-0.216	-1.400	-0.433	1.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.366	5.975	-0.953
y	5.975	-49.677	2.671
z	-0.953	2.671	-47.726

Traceless
	x	y	z
x	2.336	5.975	-0.953
y	5.975	-2.631	2.671
z	-0.953	2.671	0.295

Polar
3z²-r²	0.590
x²-y²	3.311
xy	5.975
xz	-0.953
yz	2.671

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

	x	y	z
x	10.751	0.131	0.150
y	0.131	10.152	0.248
z	0.150	0.248	8.554

<r²> (average value of r²) Å²

<r²>	251.263
(<r²>)^1/2	15.851

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: LSDA/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: LSDA/6-311G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)