CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-400.854437
Energy at 298.15K	-400.866934
HF Energy	-400.854437
Nuclear repulsion energy	396.552787

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3690	60.31
2	A	3603	3603	9.80
3	A	3183	3183	18.42
4	A	3164	3164	8.92
5	A	3144	3144	28.24
6	A	3126	3126	23.26
7	A	3112	3112	16.98
8	A	3093	3093	12.64
9	A	2995	2995	69.95
10	A	1795	1795	213.01
11	A	1568	1568	1.30
12	A	1554	1554	10.58
13	A	1538	1538	2.01
14	A	1489	1489	23.17
15	A	1401	1401	11.78
16	A	1394	1394	31.19
17	A	1377	1377	0.47
18	A	1356	1356	12.90
19	A	1354	1354	18.45
20	A	1283	1283	1.21
21	A	1270	1270	4.09
22	A	1245	1245	18.79
23	A	1227	1227	1.18
24	A	1190	1190	11.66
25	A	1154	1154	194.10
26	A	1141	1141	43.63
27	A	1109	1109	21.91
28	A	1024	1024	7.32
29	A	988	988	11.09
30	A	957	957	2.89
31	A	933	933	3.67
32	A	885	885	23.13
33	A	850	850	51.11
34	A	795	795	2.66
35	A	744	744	71.65
36	A	692	692	174.68
37	A	640	640	64.76
38	A	601	601	41.85
39	A	518	518	25.00
40	A	513	513	33.76
41	A	358	358	2.81
42	A	269	269	2.99
43	A	173	173	0.81
44	A	46	46	1.83
45	A	45	45	0.40

Unscaled Zero Point Vibrational Energy (zpe) 32292.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32292.8 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/6-31G

A	B	C
0.11719	0.05766	0.04631

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.057	0.159	0.813
C2	0.913	1.260	0.324
C3	2.010	0.500	-0.474
C4	1.498	-0.949	-0.562
N5	0.705	-1.081	0.671
C6	-1.352	0.182	0.005
O7	-1.902	1.186	-0.425
O8	-1.865	-1.076	-0.166
H9	-0.355	0.313	1.857
H10	1.345	1.780	1.180
H11	0.381	1.997	-0.280
H12	2.955	0.524	0.073
H13	2.180	0.933	-1.462
H14	2.306	-1.684	-0.589
H15	0.888	-1.080	-1.473
H16	0.141	-1.925	0.735
H17	-2.713	-1.085	-0.654

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5458	2.4584	2.3527	1.4619	1.5259	2.4474	2.3983	1.0972	2.1749	2.1826	3.1230	3.2826	3.3076	2.7662	2.0947	3.2794
C2	1.5458		1.5555	2.4510	2.3754	2.5277	2.9134	3.6621	2.2028	1.0909	1.0916	2.1856	2.2145	3.3821	2.9508	3.3023	4.4273
C3	2.4584	1.5555		1.5390	2.3484	3.4106	3.9720	4.1948	3.3260	2.1947	2.2211	1.0921	1.0918	2.2064	2.1805	3.2915	4.9853
C4	2.3527	2.4510	1.5390		1.4725	3.1182	4.0172	3.3894	3.2983	3.2414	3.1633	2.1669	2.1946	1.0919	1.1046	2.1158	4.2146
N5	1.4619	2.3754	2.3484	1.4725		2.5032	3.6240	2.7028	2.1146	2.9761	3.2379	2.8285	3.2838	2.1247	2.1521	1.0168	3.6656
C6	1.5259	2.5277	3.4106	3.1182	2.5032		1.2230	1.3692	2.1072	3.3478	2.5254	4.3209	3.8975	4.1484	2.9655	2.6830	1.9735
O7	2.4474	2.9134	3.9720	4.0172	3.6240	1.2230		2.2766	2.8921	3.6705	2.4270	4.9272	4.2194	5.0955	3.7438	3.8980	2.4225
O8	2.3983	3.6621	4.1948	3.3894	2.7028	1.3692	2.2766		2.8813	4.5029	3.8079	5.0847	4.6992	4.2363	3.0478	2.3573	0.9784
H9	1.0972	2.2028	3.3260	3.2983	2.1146	2.1072	2.8921	2.8813		2.3459	2.8189	3.7663	4.2221	4.1288	3.8178	2.5521	3.7180
H10	2.1749	1.0909	2.1947	3.2414	2.9761	3.3478	3.6705	4.5029	2.3459		1.7630	2.3228	2.8969	4.0063	3.9282	3.9215	5.2959
H11	2.1826	1.0916	2.2211	3.1633	3.2379	2.5254	2.4270	3.8079	2.8189	1.7630		2.9867	2.4011	4.1650	3.3391	4.0581	4.3833
H12	3.1230	2.1856	1.0921	2.1669	2.8285	4.3209	4.9272	5.0847	3.7663	2.3228	2.9867		1.7669	2.3947	3.0395	3.7890	5.9370
H13	3.2826	2.2145	1.0918	2.1946	3.2838	3.8975	4.2194	4.6992	4.2221	2.8969	2.4011	1.7669		2.7613	2.3926	4.1413	5.3544
H14	3.3076	3.3821	2.2064	1.0919	2.1247	4.1484	5.0955	4.2363	4.1288	4.0063	4.1650	2.3947	2.7613		1.7766	2.5487	5.0546
H15	2.7662	2.9508	2.1805	1.1046	2.1521	2.9655	3.7438	3.0478	3.8178	3.9282	3.3391	3.0395	2.3926	1.7766		2.4789	3.6927
H16	2.0947	3.3023	3.2915	2.1158	1.0168	2.6830	3.8980	2.3573	2.5521	3.9215	4.0581	3.7890	4.1413	2.5487	2.4789		3.2831
H17	3.2794	4.4273	4.9853	4.2146	3.6656	1.9735	2.4225	0.9784	3.7180	5.2959	4.3833	5.9370	5.3544	5.0546	3.6927	3.2831

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.873	C1	C2	H10	109.948
C1	C2	H11	110.515	C1	N5	C4	106.598
C1	N5	H16	114.156	C1	C6	O7	125.472
C1	C6	O8	111.753	C2	C1	N5	104.293
C2	C1	C6	110.753	C2	C1	H9	111.780
C2	C3	C4	104.750	C2	C3	H12	110.044
C2	C3	H13	112.361	C3	C2	H10	110.834
C3	C2	H11	112.907	C3	C4	N5	102.461
C3	C4	H14	112.893	C3	C4	H15	110.054
C4	C3	H12	109.716	C4	C3	H13	111.942
C4	N5	H16	115.182	N5	C1	C6	113.805
N5	C1	H9	110.631	N5	C4	H14	111.030
N5	C4	H15	112.460	C6	C1	H9	105.731
C6	O8	H17	113.365	O7	C6	O8	122.759
H10	C2	H11	107.762	H12	C3	H13	108.006
H14	C4	H15	107.962

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.093
2	C	-0.297
3	C	-0.289
4	C	-0.146
5	N	-0.577
6	C	0.504
7	O	-0.423
8	O	-0.604
9	H	0.211
10	H	0.168
11	H	0.193
12	H	0.167
13	H	0.155
14	H	0.167
15	H	0.135
16	H	0.318
17	H	0.411

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

	x	y	z	Total
	0.006	-1.347	-0.440	1.417
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.711	6.350	-1.431
y	6.350	-50.045	3.217
z	-1.431	3.217	-47.454

Traceless
	x	y	z
x	3.038	6.350	-1.431
y	6.350	-3.463	3.217
z	-1.431	3.217	0.424

Polar
3z²-r²	0.849
x²-y²	4.334
xy	6.350
xz	-1.431
yz	3.217

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

	x	y	z
x	9.281	-0.074	0.150
y	-0.074	9.144	0.082
z	0.150	0.082	7.459

<r²> (average value of r²) Å²

<r²>	258.222
(<r²>)^1/2	16.069

All results from a given calculation for C₅H₉NO₂ (Proline)

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

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/6-31G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)