CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-401.010480
Energy at 298.15K	-401.022985
HF Energy	-401.010480
Nuclear repulsion energy	399.356620

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3819	3636	100.74
2	A	3594	3423	11.48
3	A	3176	3024	10.64
4	A	3150	2999	14.63
5	A	3132	2982	30.70
6	A	3118	2969	28.32
7	A	3096	2948	21.59
8	A	3083	2936	15.92
9	A	2987	2844	70.97
10	A	1875	1786	296.75
11	A	1534	1461	0.35
12	A	1516	1444	7.23
13	A	1494	1422	0.53
14	A	1456	1386	30.46
15	A	1385	1319	47.07
16	A	1377	1311	5.86
17	A	1333	1269	5.43
18	A	1326	1263	24.68
19	A	1321	1258	6.09
20	A	1266	1206	7.07
21	A	1261	1201	0.47
22	A	1231	1172	18.88
23	A	1212	1154	9.33
24	A	1188	1131	228.48
25	A	1159	1104	13.74
26	A	1112	1059	0.56
27	A	1087	1035	4.24
28	A	1010	962	4.83
29	A	977	930	7.78
30	A	946	901	6.97
31	A	924	880	1.86
32	A	898	855	70.53
33	A	856	815	16.97
34	A	784	747	6.23
35	A	767	730	44.41
36	A	682	649	107.43
37	A	634	603	53.73
38	A	599	571	19.95
39	A	515	490	17.58
40	A	507	483	32.32
41	A	365	348	2.25
42	A	270	257	2.47
43	A	177	169	0.50
44	A	58	55	0.14
45	A	43	41	2.24

Unscaled Zero Point Vibrational Energy (zpe) 32148.6 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 30611.9 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/6-31+G**

A	B	C
0.11718	0.05882	0.04763

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.153	0.810
C2	0.921	1.254	0.328
C3	1.998	0.493	-0.486
C4	1.464	-0.943	-0.569
N5	0.724	-1.073	0.684
C6	-1.350	0.176	0.004
O7	-1.891	1.168	-0.416
O8	-1.860	-1.061	-0.165
H9	-0.352	0.307	1.853
H10	1.362	1.766	1.184
H11	0.384	1.996	-0.266
H12	2.953	0.503	0.044
H13	2.155	0.930	-1.475
H14	2.259	-1.692	-0.625
H15	0.818	-1.060	-1.458
H16	0.143	-1.904	0.724
H17	-2.696	-0.976	-0.646

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5426	2.4444	2.3199	1.4531	1.5325	2.4365	2.3901	1.0978	2.1741	2.1772	3.1152	3.2669	3.2824	2.7128	2.0674	3.2273
C2	1.5426		1.5496	2.4338	2.3619	2.5341	2.9099	3.6513	2.2004	1.0913	1.0915	2.1849	2.2092	3.3723	2.9239	3.2761	4.3589
C3	2.4444	1.5496		1.5344	2.3338	3.3983	3.9477	4.1714	3.3211	2.1940	2.2158	1.0926	1.0923	2.2047	2.1785	3.2638	4.9210
C4	2.3199	2.4338	1.5344		1.4612	3.0818	3.9667	3.3502	3.2749	3.2279	3.1453	2.1640	2.1922	1.0932	1.1048	2.0831	4.1610
N5	1.4531	2.3619	2.3338	1.4612		2.5145	3.6153	2.7198	2.1043	2.9523	3.2305	2.8038	3.2746	2.1103	2.1441	1.0147	3.6712
C6	1.5325	2.5341	3.3983	3.0818	2.5145		1.2056	1.3488	2.1047	3.3580	2.5282	4.3153	3.8785	4.1115	2.8923	2.6596	1.8873
O7	2.4365	2.9099	3.9477	3.9667	3.6153	1.2056		2.2432	2.8735	3.6749	2.4260	4.9111	4.1895	5.0437	3.6589	3.8568	2.3010
O8	2.3901	3.6513	4.1714	3.3502	2.7198	1.3488	2.2432		2.8666	4.4939	3.7935	5.0648	4.6690	4.1916	2.9737	2.3480	0.9688
H9	1.0978	2.2004	3.3211	3.2749	2.1043	2.1047	2.8735	2.8666		2.3484	2.8078	3.7727	4.2133	4.1174	3.7680	2.5317	3.6586
H10	2.1741	1.0913	2.1940	3.2279	2.9523	3.3580	3.6749	4.4939	2.3484		1.7644	2.3289	2.8984	4.0038	3.9061	3.8944	5.2286
H11	2.1772	1.0915	2.2158	3.1453	3.2305	2.5282	2.4260	3.7935	2.8078	1.7644		2.9872	2.3949	4.1519	3.3081	4.0308	4.2967
H12	3.1152	2.1849	1.0926	2.1640	2.8038	4.3153	4.9111	5.0648	3.7727	2.3289	2.9872		1.7685	2.3971	3.0419	3.7616	5.8800
H13	3.2669	2.2092	1.0923	2.1922	3.2746	3.8785	4.1895	4.6690	4.2133	2.8984	2.3949	1.7685		2.7574	2.3967	4.1128	5.2775
H14	3.2824	3.3723	2.2047	1.0932	2.1103	4.1115	5.0437	4.1916	4.1174	4.0038	4.1519	2.3971	2.7574		1.7793	2.5180	5.0062
H15	2.7128	2.9239	2.1785	1.1048	2.1441	2.8923	3.6589	2.9737	3.7680	3.9061	3.3081	3.0419	2.3967	1.7793		2.4348	3.6080
H16	2.0674	3.2761	3.2638	2.0831	1.0147	2.6596	3.8568	2.3480	2.5317	3.8944	4.0308	3.7616	4.1128	2.5180	2.4348		3.2867
H17	3.2273	4.3589	4.9210	4.1610	3.6712	1.8873	2.3010	0.9688	3.6586	5.2286	4.2967	5.8800	5.2775	5.0062	3.6080	3.2867

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.469	C1	C2	H10	110.090
C1	C2	H11	110.314	C1	N5	C4	105.513
C1	N5	H16	112.595	C1	C6	O7	125.285
C1	C6	O8	111.949	C2	C1	N5	104.042
C2	C1	C6	110.987	C2	C1	H9	111.791
C2	C3	C4	104.216	C2	C3	H12	110.372
C2	C3	H13	112.328	C3	C2	H10	111.176
C3	C2	H11	112.916	C3	C4	N5	102.331
C3	C4	H14	113.012	C3	C4	H15	110.209
C4	C3	H12	109.779	C4	C3	H13	112.047
C4	N5	H16	113.342	N5	C1	C6	114.722
N5	C1	H9	110.389	N5	C4	H14	110.586
N5	C4	H15	112.624	C6	C1	H9	105.090
C6	O8	H17	107.921	O7	C6	O8	122.750
H10	C2	H11	107.868	H12	C3	H13	108.075
H14	C4	H15	108.093

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.177
2	C	-0.283
3	C	-0.323
4	C	-0.167
5	N	-0.403
6	C	0.349
7	O	-0.428
8	O	-0.474
9	H	0.192
10	H	0.167
11	H	0.195
12	H	0.169
13	H	0.164
14	H	0.158
15	H	0.146
16	H	0.322
17	H	0.393

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

	x	y	z	Total
	0.034	-1.303	-0.394	1.361
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.572	5.896	-1.529
y	5.896	-50.555	3.164
z	-1.529	3.164	-48.230

Traceless
	x	y	z
x	2.820	5.896	-1.529
y	5.896	-3.154	3.164
z	-1.529	3.164	0.333

Polar
3z²-r²	0.667
x²-y²	3.983
xy	5.896
xz	-1.529
yz	3.164

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

	x	y	z
x	10.829	-0.103	0.181
y	-0.103	10.437	0.036
z	0.181	0.036	9.053

<r²> (average value of r²) Å²

<r²>	254.108
(<r²>)^1/2	15.941

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: M06-2X/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)