CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-401.149413
Energy at 298.15K	-401.161793
HF Energy	-401.149413
Nuclear repulsion energy	396.072103

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3684	3529	49.67
2	A	3533	3385	2.61
3	A	3146	3014	21.25
4	A	3119	2988	16.90
5	A	3100	2970	25.24
6	A	3093	2963	56.34
7	A	3076	2947	17.43
8	A	3034	2906	22.54
9	A	2950	2826	79.10
10	A	1840	1762	230.35
11	A	1555	1490	1.33
12	A	1540	1475	4.33
13	A	1520	1456	0.55
14	A	1466	1404	16.92
15	A	1387	1328	10.63
16	A	1375	1317	9.87
17	A	1349	1293	3.34
18	A	1342	1285	22.79
19	A	1334	1278	2.03
20	A	1270	1217	2.91
21	A	1256	1203	2.95
22	A	1225	1173	13.53
23	A	1216	1165	4.12
24	A	1173	1123	231.93
25	A	1151	1103	36.71
26	A	1119	1072	6.95
27	A	1082	1036	9.44
28	A	1003	961	6.13
29	A	962	922	5.60
30	A	934	894	2.64
31	A	917	878	4.41
32	A	893	856	56.47
33	A	846	811	31.35
34	A	788	755	1.96
35	A	746	714	40.09
36	A	683	654	105.37
37	A	627	601	48.13
38	A	594	569	17.47
39	A	505	483	29.94
40	A	493	472	14.24
41	A	348	334	2.32
42	A	260	249	3.08
43	A	182	175	0.32
44	A	55	53	0.32
45	A	36	35	1.67

Unscaled Zero Point Vibrational Energy (zpe) 31901.0 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 30561.1 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 B3LYPultrafine/6-31G*

A	B	C
0.11959	0.05647	0.04541

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.053	0.144	0.797
C2	0.914	1.259	0.327
C3	2.021	0.511	-0.471
C4	1.510	-0.939	-0.563
N5	0.735	-1.078	0.673
C6	-1.371	0.171	-0.001
O7	-1.923	1.167	-0.412
O8	-1.883	-1.072	-0.164
H9	-0.358	0.290	1.844
H10	1.337	1.780	1.190
H11	0.380	1.997	-0.274
H12	2.968	0.538	0.076
H13	2.194	0.948	-1.459
H14	2.318	-1.677	-0.597
H15	0.899	-1.070	-1.476
H16	0.161	-1.915	0.693
H17	-2.726	-0.970	-0.639

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5496	2.4586	2.3378	1.4595	1.5411	2.4502	2.3978	1.0996	2.1829	2.1842	3.1310	3.2841	3.2988	2.7470	2.0724	3.2318
C2	1.5496		1.5559	2.4448	2.3693	2.5525	2.9334	3.6744	2.2037	1.0930	1.0919	2.1909	2.2186	3.3831	2.9452	3.2828	4.3762
C3	2.4586	1.5559		1.5397	2.3422	3.4411	3.9984	4.2239	3.3261	2.1990	2.2232	1.0941	1.0940	2.2118	2.1833	3.2712	4.9749
C4	2.3378	2.4448	1.5397		1.4652	3.1381	4.0300	3.4190	3.2848	3.2392	3.1596	2.1714	2.1980	1.0953	1.1064	2.0861	4.2364
N5	1.4595	2.3693	2.3422	1.4652		2.5401	3.6444	2.7487	2.1065	2.9660	3.2376	2.8201	3.2829	2.1157	2.1550	1.0155	3.7030
C6	1.5411	2.5525	3.4411	3.1381	2.5401		1.2100	1.3544	2.1083	3.3680	2.5446	4.3553	3.9289	4.1692	2.9778	2.6796	1.8823
O7	2.4502	2.9334	3.9984	4.0300	3.6444	1.2100		2.2531	2.8817	3.6839	2.4518	4.9552	4.2533	5.1098	3.7547	3.8806	2.2935
O8	2.3978	3.6744	4.2239	3.4190	2.7487	1.3544	2.2531		2.8656	4.5097	3.8152	5.1169	4.7308	4.2666	3.0759	2.3708	0.9731
H9	1.0996	2.2037	3.3261	3.2848	2.1065	2.1083	2.8817	2.8656		2.3493	2.8180	3.7743	4.2246	4.1214	3.8010	2.5407	3.6550
H10	2.1829	1.0930	2.1990	3.2392	2.9660	3.3680	3.6839	4.5097	2.3493		1.7626	2.3326	2.9050	4.0130	3.9267	3.9094	5.2358
H11	2.1842	1.0919	2.2232	3.1596	3.2376	2.5446	2.4518	3.8152	2.8180	1.7626		2.9920	2.4074	4.1673	3.3352	4.0362	4.3105
H12	3.1310	2.1909	1.0941	2.1714	2.8201	4.3553	4.9552	5.1169	3.7743	2.3326	2.9920		1.7673	2.4046	3.0454	3.7789	5.9331
H13	3.2841	2.2186	1.0940	2.1980	3.2829	3.9289	4.2533	4.7308	4.2246	2.9050	2.4074	1.7673		2.7663	2.3979	4.1187	5.3432
H14	3.2988	3.3831	2.2118	1.0953	2.1157	4.1692	5.1098	4.2666	4.1214	4.0130	4.1673	2.4046	2.7663		1.7766	2.5250	5.0934
H15	2.7470	2.9452	2.1833	1.1064	2.1550	2.9778	3.7547	3.0759	3.8010	3.9267	3.3352	3.0454	2.3979	1.7766		2.4423	3.7212
H16	2.0724	3.2828	3.2712	2.0861	1.0155	2.6796	3.8806	2.3708	2.5407	3.9094	4.0362	3.7789	4.1187	2.5250	2.4423		3.3166
H17	3.2318	4.3762	4.9749	4.2364	3.7030	1.8823	2.2935	0.9731	3.6550	5.2358	4.3105	5.9331	5.3432	5.0934	3.7212	3.3166

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.690	C1	C2	H10	110.194
C1	C2	H11	110.355	C1	N5	C4	106.131
C1	N5	H16	112.485	C1	C6	O7	125.470
C1	C6	O8	111.650	C2	C1	N5	103.844
C2	C1	C6	111.351	C2	C1	H9	111.444
C2	C3	C4	104.323	C2	C3	H12	110.315
C2	C3	H13	112.530	C3	C2	H10	111.024
C3	C2	H11	113.034	C3	C4	N5	102.392
C3	C4	H14	113.066	C3	C4	H15	110.123
C4	C3	H12	109.903	C4	C3	H13	112.029
C4	N5	H16	113.235	N5	C1	C6	115.648
N5	C1	H9	110.005	N5	C4	H14	110.608
N5	C4	H15	113.124	C6	C1	H9	104.713
C6	O8	H17	106.796	O7	C6	O8	122.848
H10	C2	H11	107.556	H12	C3	H13	107.738
H14	C4	H15	107.594

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.054
2	C	-0.292
3	C	-0.267
4	C	-0.137
5	N	-0.552
6	C	0.559
7	O	-0.457
8	O	-0.575
9	H	0.171
10	H	0.150
11	H	0.174
12	H	0.151
13	H	0.141
14	H	0.144
15	H	0.120
16	H	0.313
17	H	0.410

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

	x	y	z	Total
	0.008	-1.268	-0.445	1.344
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.458	5.812	-1.115
y	5.812	-49.123	2.702
z	-1.115	2.702	-47.089

Traceless
	x	y	z
x	2.648	5.812	-1.115
y	5.812	-2.850	2.702
z	-1.115	2.702	0.202

Polar
3z²-r²	0.403
x²-y²	3.665
xy	5.812
xz	-1.115
yz	2.702

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

	x	y	z
x	9.913	0.020	0.133
y	0.020	9.295	0.168
z	0.133	0.168	7.685

<r²> (average value of r²) Å²

<r²>	260.539
(<r²>)^1/2	16.141

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)