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	-401.087521
Energy at 298.15K	-401.100094
HF Energy	-401.087521
Nuclear repulsion energy	400.260667

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	3809	3809	64.25
2	A	3583	3583	5.91
3	A	3174	3174	11.45
4	A	3143	3143	15.62
5	A	3128	3128	27.76
6	A	3120	3120	28.48
7	A	3090	3090	20.42
8	A	3077	3077	15.69
9	A	2987	2987	62.31
10	A	1890	1890	282.87
11	A	1548	1548	0.55
12	A	1529	1529	8.29
13	A	1506	1506	0.95
14	A	1472	1472	25.46
15	A	1393	1393	25.93
16	A	1388	1388	4.60
17	A	1342	1342	2.53
18	A	1341	1341	11.77
19	A	1332	1332	5.26
20	A	1277	1277	1.81
21	A	1272	1272	6.60
22	A	1237	1237	25.36
23	A	1228	1228	24.50
24	A	1202	1202	243.57
25	A	1164	1164	12.91
26	A	1119	1119	1.79
27	A	1093	1093	6.23
28	A	1016	1016	5.47
29	A	979	979	8.57
30	A	951	951	11.13
31	A	928	928	8.28
32	A	914	914	70.89
33	A	860	860	16.73
34	A	789	789	8.29
35	A	773	773	39.90
36	A	710	710	129.34
37	A	640	640	40.19
38	A	607	607	17.12
39	A	521	521	29.03
40	A	513	513	20.50
41	A	368	368	1.71
42	A	271	271	2.69
43	A	182	182	0.52
44	A	57	57	0.34
45	A	46	46	1.59

Unscaled Zero Point Vibrational Energy (zpe) 32280.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32280.8 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
0.11719	0.05929	0.04799

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	-0.045	0.165	0.815
C2	0.918	1.258	0.316
C3	1.984	0.487	-0.500
C4	1.444	-0.946	-0.563
N5	0.724	-1.062	0.702
C6	-1.347	0.177	0.012
O7	-1.895	1.155	-0.413
O8	-1.828	-1.066	-0.173
H9	-0.345	0.331	1.856
H10	1.368	1.778	1.161
H11	0.380	1.995	-0.279
H12	2.942	0.498	0.021
H13	2.135	0.913	-1.492
H14	2.234	-1.696	-0.625
H15	0.788	-1.067	-1.441
H16	0.137	-1.886	0.746
H17	-2.656	-0.990	-0.664

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5404	2.4395	2.3128	1.4520	1.5297	2.4315	2.3811	1.0958	2.1724	2.1740	3.1090	3.2612	3.2757	2.7016	2.0596	3.2158
C2	1.5404		1.5480	2.4304	2.3599	2.5283	2.9084	3.6309	2.1970	1.0892	1.0890	2.1821	2.2066	3.3681	2.9174	3.2681	4.3354
C3	2.4395	1.5480		1.5330	2.3307	3.3846	3.9376	4.1296	3.3165	2.1917	2.2124	1.0905	1.0903	2.2010	2.1758	3.2554	4.8731
C4	2.3128	2.4304	1.5330		1.4600	3.0627	3.9478	3.2973	3.2682	3.2243	3.1399	2.1613	2.1900	1.0912	1.1027	2.0752	4.1019
N5	1.4520	2.3599	2.3307	1.4600		2.5099	3.6079	2.6977	2.1010	2.9476	3.2283	2.7959	3.2717	2.1079	2.1435	1.0128	3.6467
C6	1.5297	2.5283	3.3846	3.0627	2.5099		1.1988	1.3458	2.1042	3.3548	2.5239	4.3012	3.8635	4.0911	2.8660	2.6451	1.8801
O7	2.4315	2.9084	3.9376	3.9478	3.6079	1.1988		2.2348	2.8688	3.6766	2.4291	4.9012	4.1791	5.0222	3.6318	3.8365	2.2898
O8	2.3811	3.6309	4.1296	3.2973	2.6977	1.3458	2.2348		2.8751	4.4814	3.7756	5.0239	4.6219	4.1354	2.9066	2.3189	0.9662
H9	1.0958	2.1970	3.3165	3.2682	2.1010	2.1042	2.8688	2.8751		2.3476	2.8019	3.7683	4.2068	4.1128	3.7555	2.5252	3.6658
H10	2.1724	1.0892	2.1917	3.2243	2.9476	3.3548	3.6766	4.4814	2.3476		1.7599	2.3269	2.8940	4.0008	3.8987	3.8871	5.2145
H11	2.1740	1.0890	2.2124	3.1399	3.2283	2.5239	2.4291	3.7756	2.8019	1.7599		2.9824	2.3920	4.1446	3.3001	4.0209	4.2753
H12	3.1090	2.1821	1.0905	2.1613	2.7959	4.3012	4.9012	5.0239	3.7683	2.3269	2.9824		1.7647	2.3943	3.0381	3.7522	5.8336
H13	3.2612	2.2066	1.0903	2.1900	3.2717	3.8635	4.1791	4.6219	4.2068	2.8940	2.3920	1.7647		2.7510	2.3958	4.1032	5.2216
H14	3.2757	3.3681	2.2010	1.0912	2.1079	4.0911	5.0222	4.1354	4.1128	4.0008	4.1446	2.3943	2.7510		1.7756	2.5131	4.9413
H15	2.7016	2.9174	2.1758	1.1027	2.1435	2.8660	3.6318	2.9066	3.7555	3.8987	3.3001	3.0381	2.3958	1.7756		2.4241	3.5312
H16	2.0596	3.2681	3.2554	2.0752	1.0128	2.6451	3.8365	2.3189	2.5252	3.8871	4.0209	3.7522	4.1032	2.5131	2.4241		3.2548
H17	3.2158	4.3354	4.8731	4.1019	3.6467	1.8801	2.2898	0.9662	3.6658	5.2145	4.2753	5.8336	5.2216	4.9413	3.5312	3.2548

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.349	C1	C2	H10	110.219
C1	C2	H11	110.360	C1	N5	C4	105.168
C1	N5	H16	112.127	C1	C6	O7	125.599
C1	C6	O8	111.636	C2	C1	N5	104.072
C2	C1	C6	110.876	C2	C1	H9	111.784
C2	C3	C4	104.154	C2	C3	H12	110.380
C2	C3	H13	112.354	C3	C2	H10	111.218
C3	C2	H11	112.905	C3	C4	N5	102.260
C3	C4	H14	112.932	C3	C4	H15	110.217
C4	C3	H12	109.793	C4	C3	H13	112.100
C4	N5	H16	112.865	N5	C1	C6	114.627
N5	C1	H9	110.317	N5	C4	H14	110.600
N5	C4	H15	112.784	C6	C1	H9	105.334
C6	O8	H17	107.685	O7	C6	O8	122.765
H10	C2	H11	107.790	H12	C3	H13	108.038
H14	C4	H15	108.063

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.240
2	C	-0.474
3	C	-0.451
4	C	-0.334
5	N	-0.534
6	C	0.468
7	O	-0.353
8	O	-0.546
9	H	0.274
10	H	0.249
11	H	0.265
12	H	0.242
13	H	0.239
14	H	0.236
15	H	0.215
16	H	0.331
17	H	0.415

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

	x	y	z	Total
	-0.140	-1.272	-0.450	1.357
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.046	5.684	-1.197
y	5.684	-50.108	2.974
z	-1.197	2.974	-47.598

Traceless
	x	y	z
x	2.807	5.684	-1.197
y	5.684	-3.286	2.974
z	-1.197	2.974	0.479

Polar
3z²-r²	0.958
x²-y²	4.062
xy	5.684
xz	-1.197
yz	2.974

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

	x	y	z
x	9.949	0.036	0.050
y	0.036	9.651	0.153
z	0.050	0.153	8.082

<r²> (average value of r²) Å²

<r²>	252.377
(<r²>)^1/2	15.886

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)