CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-401.102290
Energy at 298.15K	-401.114872
HF Energy	-401.102290
Nuclear repulsion energy	400.288510

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 M06-2X/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3835	3835	92.67
2	A	3582	3582	10.12
3	A	3164	3164	10.09
4	A	3135	3135	12.26
5	A	3118	3118	24.55
6	A	3111	3111	24.51
7	A	3082	3082	18.35
8	A	3068	3068	14.01
9	A	2977	2977	57.91
10	A	1887	1887	277.89
11	A	1536	1536	0.57
12	A	1515	1515	8.78
13	A	1492	1492	1.06
14	A	1458	1458	25.04
15	A	1386	1386	34.29
16	A	1379	1379	3.93
17	A	1333	1333	3.17
18	A	1331	1331	14.95
19	A	1323	1323	4.20
20	A	1266	1266	3.51
21	A	1263	1263	3.71
22	A	1230	1230	21.30
23	A	1217	1217	16.92
24	A	1192	1192	236.81
25	A	1159	1159	13.45
26	A	1112	1112	1.33
27	A	1087	1087	5.41
28	A	1012	1012	5.36
29	A	975	975	8.01
30	A	946	946	8.99
31	A	924	924	5.09
32	A	907	907	69.83
33	A	856	856	14.63
34	A	785	785	6.12
35	A	771	771	42.30
36	A	693	693	109.50
37	A	636	636	44.93
38	A	604	604	16.19
39	A	519	519	30.20
40	A	513	513	17.96
41	A	369	369	1.48
42	A	273	273	2.84
43	A	184	184	0.48
44	A	59	59	0.28
45	A	46	46	1.71

Unscaled Zero Point Vibrational Energy (zpe) 32153.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32153.8 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 M06-2X/6-311G**

A	B	C
0.11714	0.05932	0.04801

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.162	0.816
C2	0.917	1.258	0.318
C3	1.984	0.489	-0.499
C4	1.445	-0.945	-0.564
N5	0.724	-1.063	0.700
C6	-1.347	0.176	0.012
O7	-1.890	1.156	-0.413
O8	-1.830	-1.066	-0.173
H9	-0.348	0.328	1.855
H10	1.366	1.776	1.164
H11	0.376	1.992	-0.276
H12	2.941	0.500	0.024
H13	2.134	0.916	-1.490
H14	2.237	-1.694	-0.628
H15	0.789	-1.064	-1.442
H16	0.137	-1.887	0.745
H17	-2.657	-0.980	-0.664

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5406	2.4402	2.3139	1.4520	1.5300	2.4296	2.3817	1.0954	2.1720	2.1723	3.1085	3.2611	3.2769	2.7018	2.0591	3.2115
C2	1.5406		1.5484	2.4311	2.3601	2.5277	2.9029	3.6315	2.1971	1.0890	1.0890	2.1815	2.2063	3.3684	2.9164	3.2681	4.3292
C3	2.4402	1.5484		1.5333	2.3311	3.3848	3.9327	4.1319	3.3178	2.1915	2.2128	1.0903	1.0900	2.2007	2.1747	3.2563	4.8707
C4	2.3139	2.4311	1.5333		1.4604	3.0639	3.9456	3.3008	3.2700	3.2244	3.1393	2.1612	2.1899	1.0910	1.1025	2.0766	4.1036
N5	1.4520	2.3601	2.3311	1.4604		2.5103	3.6062	2.6995	2.1026	2.9475	3.2267	2.7958	3.2715	2.1093	2.1435	1.0127	3.6470
C6	1.5300	2.5277	3.3848	3.0639	2.5103		1.1987	1.3459	2.1023	3.3539	2.5199	4.3006	3.8626	4.0926	2.8666	2.6457	1.8731
O7	2.4296	2.9029	3.9327	3.9456	3.6062	1.1987		2.2366	2.8656	3.6712	2.4194	4.8957	4.1726	5.0202	3.6292	3.8365	2.2833
O8	2.3817	3.6315	4.1319	3.3008	2.6995	1.3459	2.2366		2.8734	4.4813	3.7724	5.0256	4.6232	4.1398	2.9105	2.3211	0.9655
H9	1.0954	2.1971	3.3178	3.2700	2.1026	2.1023	2.8656	2.8734		2.3479	2.7996	3.7691	4.2070	4.1155	3.7559	2.5255	3.6591
H10	2.1720	1.0890	2.1915	3.2244	2.9475	3.3539	3.6712	4.4813	2.3479		1.7614	2.3259	2.8937	4.0007	3.8974	3.8864	5.2077
H11	2.1723	1.0890	2.2128	3.1393	3.2267	2.5199	2.4194	3.7724	2.7996	1.7614		2.9830	2.3920	4.1438	3.2971	4.0189	4.2638
H12	3.1085	2.1815	1.0903	2.1612	2.7958	4.3006	4.8957	5.0256	3.7691	2.3259	2.9830		1.7655	2.3940	3.0372	3.7524	5.8310
H13	3.2611	2.2063	1.0900	2.1899	3.2715	3.8626	4.1726	4.6232	4.2070	2.8937	2.3920	1.7655		2.7502	2.3937	4.1036	5.2177
H14	3.2769	3.3684	2.2007	1.0910	2.1093	4.0926	5.0202	4.1398	4.1155	4.0007	4.1438	2.3940	2.7502		1.7760	2.5159	4.9455
H15	2.7018	2.9164	2.1747	1.1025	2.1435	2.8666	3.6292	2.9105	3.7559	3.8974	3.2971	3.0372	2.3937	1.7760		2.4262	3.5339
H16	2.0591	3.2681	3.2563	2.0766	1.0127	2.6457	3.8365	2.3211	2.5255	3.8864	4.0189	3.7524	4.1036	2.5159	2.4262		3.2584
H17	3.2115	4.3292	4.8707	4.1036	3.6470	1.8731	2.2833	0.9655	3.6591	5.2077	4.2638	5.8310	5.2177	4.9455	3.5339	3.2584

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.362	C1	C2	H10	110.190
C1	C2	H11	110.215	C1	N5	C4	105.212
C1	N5	H16	112.094	C1	C6	O7	125.405
C1	C6	O8	111.661	C2	C1	N5	104.075
C2	C1	C6	110.812	C2	C1	H9	111.808
C2	C3	C4	104.161	C2	C3	H12	110.330
C2	C3	H13	112.323	C3	C2	H10	111.199
C3	C2	H11	112.915	C3	C4	N5	102.251
C3	C4	H14	112.897	C3	C4	H15	110.114
C4	C3	H12	109.775	C4	C3	H13	112.078
C4	N5	H16	112.961	N5	C1	C6	114.639
N5	C1	H9	110.478	N5	C4	H14	110.694
N5	C4	H15	112.770	C6	C1	H9	105.205
C6	O8	H17	107.115	O7	C6	O8	122.933
H10	C2	H11	107.946	H12	C3	H13	108.147
H14	C4	H15	108.124

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.181
2	C	-0.282
3	C	-0.286
4	C	-0.164
5	N	-0.409
6	C	0.418
7	O	-0.357
8	O	-0.371
9	H	0.192
10	H	0.163
11	H	0.178
12	H	0.158
13	H	0.155
14	H	0.149
15	H	0.135
16	H	0.225
17	H	0.276

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

	x	y	z	Total
	-0.040	-1.287	-0.391	1.346
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.197	5.597	-1.269
y	5.597	-49.965	2.879
z	-1.269	2.879	-47.448

Traceless
	x	y	z
x	2.509	5.597	-1.269
y	5.597	-3.143	2.879
z	-1.269	2.879	0.633

Polar
3z²-r²	1.266
x²-y²	3.768
xy	5.597
xz	-1.269
yz	2.879

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

	x	y	z
x	10.072	0.039	0.033
y	0.039	9.740	0.153
z	0.033	0.153	8.182

<r²> (average value of r²) Å²

<r²>	252.250
(<r²>)^1/2	15.882

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: M06-2X/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: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)