CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-401.151363
Energy at 298.15K	-401.163909
HF Energy	-401.151363
Nuclear repulsion energy	400.381226

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3802	3634	97.34
2	A	3579	3420	11.39
3	A	3166	3025	7.15
4	A	3137	2998	11.87
5	A	3121	2983	24.12
6	A	3109	2971	23.17
7	A	3084	2947	17.98
8	A	3070	2934	13.72
9	A	2982	2850	54.21
10	A	1862	1780	289.56
11	A	1532	1464	0.31
12	A	1514	1447	7.88
13	A	1494	1428	0.65
14	A	1454	1390	24.27
15	A	1379	1318	32.48
16	A	1375	1314	7.44
17	A	1334	1275	0.17
18	A	1327	1268	25.80
19	A	1322	1264	3.72
20	A	1267	1210	0.68
21	A	1260	1204	3.75
22	A	1229	1175	19.68
23	A	1213	1160	5.37
24	A	1179	1127	238.94
25	A	1157	1105	16.39
26	A	1113	1064	0.77
27	A	1085	1037	5.05
28	A	1009	964	5.02
29	A	975	932	7.24
30	A	946	904	5.40
31	A	924	883	1.50
32	A	894	855	59.81
33	A	856	818	14.77
34	A	782	747	5.70
35	A	767	733	40.94
36	A	678	648	79.36
37	A	628	600	62.23
38	A	597	570	19.74
39	A	516	493	19.29
40	A	508	485	25.55
41	A	366	350	1.63
42	A	272	260	2.79
43	A	177	169	0.38
44	A	64	61	0.17
45	A	40	38	2.24

Unscaled Zero Point Vibrational Energy (zpe) 32070.8 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 30650.1 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 M06-2X/aug-cc-pVTZ

A	B	C
0.11779	0.05907	0.04786

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.156	0.809
C2	0.920	1.251	0.324
C3	1.990	0.490	-0.491
C4	1.457	-0.942	-0.565
N5	0.723	-1.068	0.690
C6	-1.347	0.176	0.007
O7	-1.886	1.161	-0.414
O8	-1.852	-1.059	-0.168
H9	-0.353	0.317	1.846
H10	1.364	1.761	1.175
H11	0.385	1.990	-0.267
H12	2.943	0.500	0.034
H13	2.142	0.921	-1.477
H14	2.248	-1.688	-0.625
H15	0.808	-1.060	-1.446
H16	0.144	-1.894	0.731
H17	-2.683	-0.969	-0.651

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5382	2.4378	2.3138	1.4506	1.5285	2.4268	2.3862	1.0931	2.1672	2.1690	3.1062	3.2556	3.2740	2.7005	2.0609	3.2179
C2	1.5382		1.5456	2.4275	2.3558	2.5288	2.9024	3.6417	2.1925	1.0866	1.0866	2.1772	2.2020	3.3626	2.9134	3.2654	4.3434
C3	2.4378	1.5456		1.5299	2.3284	3.3881	3.9339	4.1545	3.3128	2.1868	2.2081	1.0880	1.0876	2.1975	2.1701	3.2532	4.8982
C4	2.3138	2.4275	1.5299		1.4588	3.0726	3.9522	3.3345	3.2670	3.2167	3.1365	2.1560	2.1851	1.0887	1.0998	2.0762	4.1414
N5	1.4506	2.3558	2.3284	1.4588		2.5099	3.6043	2.7144	2.1005	2.9409	3.2215	2.7951	3.2655	2.1063	2.1370	1.0104	3.6625
C6	1.5285	2.5288	3.3881	3.0726	2.5099		1.1987	1.3459	2.0947	3.3504	2.5229	4.3019	3.8644	4.0985	2.8784	2.6521	1.8791
O7	2.4268	2.9024	3.9339	3.9522	3.6043	1.1987		2.2336	2.8577	3.6667	2.4220	4.8940	4.1730	5.0247	3.6408	3.8423	2.2866
O8	2.3862	3.6417	4.1545	3.3345	2.7144	1.3459	2.2336		2.8628	4.4832	3.7829	5.0457	4.6463	4.1725	2.9510	2.3429	0.9657
H9	1.0931	2.1925	3.3128	3.2670	2.1005	2.0947	2.8577	2.8628		2.3416	2.7938	3.7649	4.1990	4.1095	3.7520	2.5255	3.6493
H10	2.1672	1.0866	2.1868	3.2167	2.9409	3.3504	3.6667	4.4832	2.3416		1.7574	2.3203	2.8888	3.9902	3.8905	3.8793	5.2124
H11	2.1690	1.0866	2.2081	3.1365	3.2215	2.5229	2.4220	3.7829	2.7938	1.7574		2.9751	2.3865	4.1387	3.2973	4.0177	4.2802
H12	3.1062	2.1772	1.0880	2.1560	2.7951	4.3019	4.8940	5.0457	3.7649	2.3203	2.9751		1.7614	2.3892	3.0299	3.7486	5.8551
H13	3.2556	2.2020	1.0876	2.1851	3.2655	3.8644	4.1730	4.6463	4.1990	2.8888	2.3865	1.7614		2.7473	2.3887	4.0985	5.2483
H14	3.2740	3.3626	2.1975	1.0887	2.1063	4.0985	5.0247	4.1725	4.1095	3.9902	4.1387	2.3892	2.7473		1.7719	2.5114	4.9833
H15	2.7005	2.9134	2.1701	1.0998	2.1370	2.8784	3.6408	2.9510	3.7520	3.8905	3.2973	3.0299	2.3887	1.7719		2.4241	3.5824
H16	2.0609	3.2654	3.2532	2.0762	1.0104	2.6521	3.8423	2.3429	2.5255	3.8793	4.0177	3.7486	4.0985	2.5114	2.4241		3.2802
H17	3.2179	4.3434	4.8982	4.1414	3.6625	1.8791	2.2866	0.9657	3.6493	5.2124	4.2802	5.8551	5.2483	4.9833	3.5824	3.2802

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.468	C1	C2	H10	110.122
C1	C2	H11	110.264	C1	N5	C4	105.365
C1	N5	H16	112.506	C1	C6	O7	125.275
C1	C6	O8	112.075	C2	C1	N5	103.998
C2	C1	C6	111.096	C2	C1	H9	111.751
C2	C3	C4	104.240	C2	C3	H12	110.317
C2	C3	H13	112.327	C3	C2	H10	111.163
C3	C2	H11	112.884	C3	C4	N5	102.322
C3	C4	H14	113.030	C3	C4	H15	110.149
C4	C3	H12	109.732	C4	C3	H13	112.085
C4	N5	H16	113.202	N5	C1	C6	114.786
N5	C1	H9	110.545	N5	C4	H14	110.708
N5	C4	H15	112.518	C6	C1	H9	104.855
C6	O8	H17	107.620	O7	C6	O8	122.644
H10	C2	H11	107.928	H12	C3	H13	108.113
H14	C4	H15	108.122

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.141
2	C	-0.442
3	C	-0.408
4	C	-0.246
5	N	-0.534
6	C	0.784
7	O	-0.863
8	O	-0.511
9	H	0.438
10	H	0.187
11	H	0.230
12	H	0.161
13	H	0.289
14	H	0.382
15	H	0.109
16	H	0.008
17	H	0.274

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

	x	y	z	Total
	0.120	-1.320	-0.318	1.363
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.585	5.727	-1.416
y	5.727	-50.311	2.994
z	-1.416	2.994	-47.946

Traceless
	x	y	z
x	2.543	5.727	-1.416
y	5.727	-3.045	2.994
z	-1.416	2.994	0.502

Polar
3z²-r²	1.004
x²-y²	3.726
xy	5.727
xz	-1.416
yz	2.994

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

	x	y	z
x	11.385	-0.006	0.083
y	-0.006	10.850	0.077
z	0.083	0.077	9.419

<r²> (average value of r²) Å²

<r²>	252.943
(<r²>)^1/2	15.904

All results from a given calculation for C₅H₉NO₂ (Proline)

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

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-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)