CCCBDB calculation results Page

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

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-401.057731
Energy at 298.15K	-401.070248
HF Energy	-401.057731
Nuclear repulsion energy	399.257211

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3802	3802	95.09
2	A	3588	3588	10.55
3	A	3180	3180	8.99
4	A	3148	3148	16.83
5	A	3135	3135	29.13
6	A	3115	3115	27.18
7	A	3092	3092	22.19
8	A	3082	3082	15.04
9	A	2990	2990	62.87
10	A	1862	1862	280.46
11	A	1512	1512	0.61
12	A	1496	1496	7.74
13	A	1469	1469	1.05
14	A	1445	1445	28.60
15	A	1380	1380	35.23
16	A	1361	1361	4.21
17	A	1317	1317	15.62
18	A	1312	1312	2.68
19	A	1307	1307	1.32
20	A	1256	1256	11.66
21	A	1251	1251	0.47
22	A	1222	1222	21.49
23	A	1203	1203	50.47
24	A	1188	1188	190.81
25	A	1154	1154	8.46
26	A	1103	1103	0.56
27	A	1085	1085	3.79
28	A	1008	1008	3.64
29	A	976	976	8.48
30	A	945	945	6.29
31	A	925	925	1.35
32	A	903	903	65.05
33	A	850	850	11.74
34	A	783	783	4.79
35	A	770	770	35.31
36	A	681	681	87.31
37	A	633	633	51.13
38	A	599	599	18.55
39	A	519	519	15.99
40	A	504	504	25.64
41	A	367	367	1.79
42	A	272	272	2.76
43	A	174	174	0.45
44	A	51	51	0.24
45	A	40	40	2.01

Unscaled Zero Point Vibrational Energy (zpe) 32027.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32027.6 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/aug-cc-pVDZ

A	B	C
0.11718	0.05876	0.04762

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.152	0.808
C2	0.921	1.252	0.329
C3	1.998	0.494	-0.485
C4	1.466	-0.942	-0.569
N5	0.725	-1.074	0.684
C6	-1.351	0.176	0.004
O7	-1.891	1.167	-0.416
O8	-1.863	-1.062	-0.164
H9	-0.355	0.305	1.852
H10	1.362	1.764	1.189
H11	0.383	1.995	-0.267
H12	2.955	0.504	0.048
H13	2.153	0.933	-1.476
H14	2.264	-1.691	-0.625
H15	0.820	-1.057	-1.460
H16	0.142	-1.903	0.716
H17	-2.699	-0.965	-0.642

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5416	2.4436	2.3201	1.4539	1.5322	2.4349	2.3910	1.0998	2.1744	2.1764	3.1163	3.2661	3.2850	2.7121	2.0656	3.2221
C2	1.5416		1.5489	2.4331	2.3612	2.5347	2.9100	3.6535	2.2010	1.0937	1.0937	2.1856	2.2091	3.3735	2.9232	3.2730	4.3543
C3	2.4436	1.5489		1.5336	2.3334	3.3993	3.9476	4.1753	3.3221	2.1958	2.2160	1.0950	1.0949	2.2058	2.1784	3.2609	4.9210
C4	2.3201	2.4331	1.5336		1.4617	3.0844	3.9677	3.3562	3.2767	3.2287	3.1451	2.1648	2.1931	1.0958	1.1066	2.0805	4.1661
N5	1.4539	2.3612	2.3334	1.4617		2.5166	3.6158	2.7238	2.1057	2.9517	3.2309	2.8044	3.2759	2.1125	2.1456	1.0144	3.6735
C6	1.5322	2.5347	3.3993	3.0844	2.5166		1.2042	1.3498	2.1041	3.3595	2.5274	4.3182	3.8782	4.1167	2.8936	2.6564	1.8801
O7	2.4349	2.9100	3.9476	3.9677	3.6158	1.2042		2.2428	2.8720	3.6763	2.4245	4.9128	4.1874	5.0474	3.6585	3.8519	2.2906
O8	2.3910	3.6535	4.1753	3.3562	2.7238	1.3498	2.2428		2.8655	4.4962	3.7945	5.0704	4.6724	4.2003	2.9794	2.3457	0.9675
H9	1.0998	2.2010	3.3221	3.2767	2.1057	2.1041	2.8720	2.8655		2.3481	2.8090	3.7749	4.2147	4.1211	3.7693	2.5330	3.6510
H10	2.1744	1.0937	2.1958	3.2287	2.9517	3.3595	3.6763	4.4962	2.3481		1.7700	2.3298	2.9020	4.0055	3.9078	3.8934	5.2238
H11	2.1764	1.0937	2.2160	3.1451	3.2309	2.5274	2.4245	3.7945	2.8090	1.7700		2.9896	2.3928	4.1541	3.3062	4.0272	4.2892
H12	3.1163	2.1856	1.0950	2.1648	2.8044	4.3182	4.9128	5.0704	3.7749	2.3298	2.9896		1.7744	2.3977	3.0444	3.7619	5.8820
H13	3.2661	2.2091	1.0949	2.1931	3.2759	3.8782	4.1874	4.6724	4.2147	2.9020	2.3928	1.7744		2.7609	2.3957	4.1100	5.2765
H14	3.2850	3.3735	2.2058	1.0958	2.1125	4.1167	5.0474	4.2003	4.1211	4.0055	4.1541	2.3977	2.7609		1.7844	2.5191	5.0160
H15	2.7121	2.9232	2.1784	1.1066	2.1456	2.8936	3.6585	2.9794	3.7693	3.9078	3.3062	3.0444	2.3957	1.7844		2.4304	3.6139
H16	2.0656	3.2730	3.2609	2.0805	1.0144	2.6564	3.8519	2.3457	2.5330	3.8934	4.0272	3.7619	4.1100	2.5191	2.4304		3.2854
H17	3.2221	4.3543	4.9210	4.1661	3.6735	1.8801	2.2906	0.9675	3.6510	5.2238	4.2892	5.8820	5.2765	5.0160	3.6139	3.2854

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.497	C1	C2	H10	110.037
C1	C2	H11	110.196	C1	N5	C4	105.455
C1	N5	H16	112.406	C1	C6	O7	125.274
C1	C6	O8	111.966	C2	C1	N5	104.006
C2	C1	C6	111.097	C2	C1	H9	111.783
C2	C3	C4	104.243	C2	C3	H12	110.333
C2	C3	H13	112.213	C3	C2	H10	111.213
C3	C2	H11	112.844	C3	C4	N5	102.316
C3	C4	H14	112.993	C3	C4	H15	110.141
C4	C3	H12	109.758	C4	C3	H13	112.016
C4	N5	H16	113.089	N5	C1	C6	114.846
N5	C1	H9	110.330	N5	C4	H14	110.571
N5	C4	H15	112.592	C6	C1	H9	104.964
C6	O8	H17	107.298	O7	C6	O8	122.742
H10	C2	H11	108.033	H12	C3	H13	108.248
H14	C4	H15	108.229

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.523
2	C	1.088
3	C	0.860
4	C	1.281
5	N	-0.258
6	C	0.764
7	O	-0.553
8	O	-0.515
9	H	-0.528
10	H	-0.368
11	H	-0.561
12	H	-0.435
13	H	-0.362
14	H	-0.485
15	H	-0.550
16	H	-0.071
17	H	0.171

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

	x	y	z	Total
	0.083	-1.291	-0.304	1.329
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.544	5.627	-1.419
y	5.627	-50.440	3.062
z	-1.419	3.062	-48.048

Traceless
	x	y	z
x	2.701	5.627	-1.419
y	5.627	-3.144	3.062
z	-1.419	3.062	0.444

Polar
3z²-r²	0.887
x²-y²	3.897
xy	5.627
xz	-1.419
yz	3.062

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

	x	y	z
x	11.516	0.002	0.088
y	0.002	10.960	0.077
z	0.088	0.077	9.565

<r²> (average value of r²) Å²

<r²>	254.139
(<r²>)^1/2	15.942

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: M06-2X/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)