CCCBDB calculation results Page

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

Energy calculated at G3B3

	hartrees
Energy at 0K	-400.875959
Energy at 298.15K	-400.867285
HF Energy	-401.149412
Nuclear repulsion energy	396.085930

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3539	49.65
2	A	3532	3392	2.57
3	A	3147	3022	21.23
4	A	3119	2996	17.02
5	A	3101	2977	25.23
6	A	3093	2971	56.53
7	A	3077	2955	17.28
8	A	3035	2914	22.50
9	A	2950	2833	78.99
10	A	1840	1767	230.57
11	A	1556	1494	1.26
12	A	1540	1479	4.36
13	A	1521	1461	0.55
14	A	1466	1407	16.98
15	A	1386	1331	10.75
16	A	1375	1320	9.99
17	A	1350	1296	3.49
18	A	1342	1288	23.08
19	A	1334	1281	1.99
20	A	1269	1219	2.86
21	A	1256	1206	2.91
22	A	1224	1176	14.01
23	A	1216	1167	3.72
24	A	1172	1126	228.99
25	A	1150	1105	37.85
26	A	1120	1075	7.41
27	A	1082	1039	9.51
28	A	1004	964	6.40
29	A	962	924	5.60
30	A	933	896	2.63
31	A	917	881	4.88
32	A	894	859	55.91
33	A	847	813	32.13
34	A	788	756	1.99
35	A	746	716	39.59
36	A	682	655	105.65
37	A	627	602	47.75
38	A	595	572	16.90
39	A	505	485	31.14
40	A	492	472	13.98
41	A	348	334	2.23
42	A	260	250	3.03
43	A	184	177	0.31
44	A	59	57	0.33
45	A	37	35	1.69

Unscaled Zero Point Vibrational Energy (zpe) 31908.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 30641.5 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 B3LYP/6-31G*

A	B	C
0.11954	0.05649	0.04542

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

Geometric Data calculated at B3LYP/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	1.511	-0.939	-0.563
N5	0.736	-1.078	0.673
C6	-1.371	0.171	-0.001
O7	-1.924	1.166	-0.411
O8	-1.883	-1.073	-0.164
H9	-0.358	0.291	1.843
H10	1.337	1.781	1.189
H11	0.379	1.997	-0.275
H12	2.968	0.539	0.076
H13	2.194	0.948	-1.459
H14	2.319	-1.677	-0.596
H15	0.900	-1.070	-1.476
H16	0.161	-1.915	0.694
H17	-2.725	-0.970	-0.640

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5496	2.4586	2.3379	1.4595	1.5411	2.4502	2.3979	1.0996	2.1829	2.1842	3.1309	3.2842	3.2989	2.7474	2.0723	3.2318
C2	1.5496		1.5559	2.4448	2.3694	2.5524	2.9335	3.6743	2.2038	1.0930	1.0919	2.1908	2.2186	3.3832	2.9454	3.2827	4.3759
C3	2.4586	1.5559		1.5397	2.3421	3.4413	3.9989	4.2237	3.3261	2.1991	2.2233	1.0941	1.0940	2.2118	2.1833	3.2712	4.9748
C4	2.3379	2.4448	1.5397		1.4652	3.1386	4.0307	3.4191	3.2848	3.2393	3.1597	2.1713	2.1980	1.0953	1.1064	2.0862	4.2366
N5	1.4595	2.3694	2.3421	1.4652		2.5402	3.6446	2.7488	2.1065	2.9662	3.2376	2.8200	3.2828	2.1157	2.1551	1.0155	3.7031
C6	1.5411	2.5524	3.4413	3.1386	2.5402		1.2100	1.3544	2.1083	3.3678	2.5446	4.3554	3.9292	4.1696	2.9786	2.6795	1.8822
O7	2.4502	2.9335	3.9989	4.0307	3.6446	1.2100		2.2530	2.8815	3.6836	2.4519	4.9555	4.2542	5.1105	3.7559	3.8805	2.2933
O8	2.3979	3.6743	4.2237	3.4191	2.7488	1.3544	2.2530		2.8659	4.5097	3.8149	5.1168	4.7307	4.2667	3.0762	2.3706	0.9731
H9	1.0996	2.2038	3.3261	3.2848	2.1065	2.1083	2.8815	2.8659		2.3494	2.8182	3.7741	4.2247	4.1213	3.8013	2.5405	3.6553
H10	2.1829	1.0930	2.1991	3.2393	2.9662	3.3678	3.6836	4.5097	2.3494		1.7626	2.3326	2.9050	4.0131	3.9269	3.9095	5.2357
H11	2.1842	1.0919	2.2233	3.1597	3.2376	2.5446	2.4519	3.8149	2.8182	1.7626		2.9920	2.4076	4.1674	3.3354	4.0360	4.3101
H12	3.1309	2.1908	1.0941	2.1713	2.8200	4.3554	4.9555	5.1168	3.7741	2.3326	2.9920		1.7673	2.4046	3.0454	3.7789	5.9331
H13	3.2842	2.2186	1.0940	2.1980	3.2828	3.9292	4.2542	4.7307	4.2247	2.9050	2.4076	1.7673		2.7663	2.3978	4.1186	5.3432
H14	3.2989	3.3832	2.2118	1.0953	2.1157	4.1696	5.1105	4.2667	4.1213	4.0131	4.1674	2.4046	2.7663		1.7766	2.5252	5.0937
H15	2.7474	2.9454	2.1833	1.1064	2.1551	2.9786	3.7559	3.0762	3.8013	3.9269	3.3354	3.0454	2.3978	1.7766		2.4424	3.7216
H16	2.0723	3.2827	3.2712	2.0862	1.0155	2.6795	3.8805	2.3706	2.5405	3.9095	4.0360	3.7789	4.1186	2.5252	2.4424		3.3165
H17	3.2318	4.3759	4.9748	4.2366	3.7031	1.8822	2.2933	0.9731	3.6553	5.2357	4.3101	5.9331	5.3432	5.0937	3.7216	3.3165

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	110.191
C1	C2	H11	110.358	C1	N5	C4	106.140
C1	N5	H16	112.470	C1	C6	O7	125.469
C1	C6	O8	111.657	C2	C1	N5	103.845
C2	C1	C6	111.348	C2	C1	H9	111.454
C2	C3	C4	104.328	C2	C3	H12	110.311
C2	C3	H13	112.530	C3	C2	H10	111.027
C3	C2	H11	113.039	C3	C4	N5	102.391
C3	C4	H14	113.069	C3	C4	H15	110.121
C4	C3	H12	109.903	C4	C3	H13	112.028
C4	N5	H16	113.241	N5	C1	C6	115.651
N5	C1	H9	109.999	N5	C4	H14	110.605
N5	C4	H15	113.132	C6	C1	H9	104.709
C6	O8	H17	106.790	O7	C6	O8	122.843
H10	C2	H11	107.549	H12	C3	H13	107.738
H14	C4	H15	107.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.054
2	C	-0.292
3	C	-0.268
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	0.121
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
	0.017	-1.273	-0.452	1.350
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	260.484
(<r²>)^1/2	16.140

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: G3B3

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: G3B3

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)