CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-400.928566
Energy at 298.15K	-400.940937
HF Energy	-400.928566
Nuclear repulsion energy	394.552643

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3677	3481	41.58
2	A	3637	3443	7.82
3	A	3183	3013	22.77
4	A	3160	2991	13.26
5	A	3137	2970	36.60
6	A	3125	2958	29.50
7	A	3106	2940	19.38
8	A	3063	2899	20.61
9	A	2970	2812	91.66
10	A	1773	1678	201.75
11	A	1575	1491	1.71
12	A	1560	1477	10.08
13	A	1539	1457	2.96
14	A	1495	1415	21.16
15	A	1401	1326	11.32
16	A	1391	1316	15.50
17	A	1380	1307	0.23
18	A	1362	1290	11.62
19	A	1357	1284	28.53
20	A	1294	1225	3.18
21	A	1264	1196	1.92
22	A	1242	1176	15.03
23	A	1231	1165	5.80
24	A	1189	1126	19.28
25	A	1146	1085	28.28
26	A	1142	1081	177.62
27	A	1111	1052	58.22
28	A	1021	966	6.65
29	A	989	936	12.45
30	A	956	905	1.77
31	A	941	891	6.78
32	A	889	841	11.33
33	A	826	782	46.67
34	A	814	771	2.35
35	A	717	679	61.15
36	A	665	629	137.07
37	A	634	600	75.96
38	A	572	541	74.98
39	A	515	487	27.11
40	A	488	462	33.43
41	A	341	322	4.42
42	A	262	248	3.25
43	A	184	174	0.58
44	A	39	37	1.74
45	A	26	24	0.46

Unscaled Zero Point Vibrational Energy (zpe) 32193.2 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 30474.0 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 mPW1PW91/6-31G

A	B	C
0.12199	0.05521	0.04415

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.059	0.150	0.801
C2	0.906	1.258	0.325
C3	2.017	0.511	-0.464
C4	1.523	-0.941	-0.559
N5	0.714	-1.082	0.661
C6	-1.359	0.177	0.001
O7	-1.916	1.184	-0.419
O8	-1.879	-1.079	-0.164
H9	-0.358	0.298	1.847
H10	1.328	1.780	1.185
H11	0.375	1.994	-0.281
H12	2.957	0.544	0.092
H13	2.195	0.947	-1.449
H14	2.338	-1.668	-0.574
H15	0.930	-1.080	-1.481
H16	0.159	-1.929	0.716
H17	-2.730	-1.073	-0.644

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5447	2.4579	2.3541	1.4611	1.5271	2.4509	2.3989	1.0977	2.1741	2.1815	3.1233	3.2832	3.3077	2.7749	2.0925	3.2738
C2	1.5447		1.5536	2.4487	2.3713	2.5313	2.9201	3.6685	2.1995	1.0913	1.0915	2.1836	2.2143	3.3790	2.9538	3.2968	4.4265
C3	2.4579	1.5536		1.5369	2.3450	3.4250	3.9913	4.2186	3.3207	2.1922	2.2205	1.0926	1.0923	2.2052	2.1786	3.2861	5.0079
C4	2.3541	2.4487	1.5369		1.4703	3.1416	4.0451	3.4267	3.2956	3.2380	3.1636	2.1656	2.1933	1.0923	1.1048	2.1120	4.2555
N5	1.4611	2.3713	2.3450	1.4703		2.5141	3.6361	2.7213	2.1118	2.9731	3.2344	2.8280	3.2806	2.1224	2.1534	1.0148	3.6834
C6	1.5271	2.5313	3.4250	3.1416	2.5141		1.2250	1.3693	2.1034	3.3456	2.5275	4.3332	3.9154	4.1717	3.0031	2.6931	1.9637
O7	2.4509	2.9201	3.9913	4.0451	3.6361	1.2250		2.2779	2.8889	3.6678	2.4340	4.9419	4.2452	5.1241	3.7890	3.9099	2.4097
O8	2.3989	3.6685	4.2186	3.4267	2.7213	1.3693	2.2779		2.8730	4.5031	3.8125	5.1076	4.7278	4.2768	3.1023	2.3768	0.9771
H9	1.0977	2.1995	3.3207	3.2956	2.1118	2.1034	2.8889	2.8730		2.3400	2.8181	3.7590	4.2195	4.1223	3.8255	2.5510	3.7024
H10	2.1741	1.0913	2.1922	3.2380	2.9731	3.3456	3.6678	4.5031	2.3400		1.7621	2.3185	2.8959	4.0006	3.9301	3.9172	5.2867
H11	2.1815	1.0915	2.2205	3.1636	3.2344	2.5275	2.4340	3.8125	2.8181	1.7621		2.9847	2.4026	4.1651	3.3457	4.0535	4.3790
H12	3.1233	2.1836	1.0926	2.1656	2.8280	4.3332	4.9419	5.1076	3.7590	2.3185	2.9847		1.7663	2.3926	3.0369	3.7865	5.9584
H13	3.2832	2.2143	1.0923	2.1933	3.2806	3.9154	4.2452	4.7278	4.2195	2.8959	2.4026	1.7663		2.7617	2.3892	4.1359	5.3839
H14	3.3077	3.3790	2.2052	1.0923	2.1224	4.1717	5.1241	4.2768	4.1223	4.0006	4.1651	2.3926	2.7617		1.7750	2.5451	5.1030
H15	2.7749	2.9538	2.1786	1.1048	2.1534	3.0031	3.7890	3.1023	3.8255	3.9301	3.3457	3.0369	2.3892	1.7750		2.4787	3.7550
H16	2.0925	3.2968	3.2861	2.1120	1.0148	2.6931	3.9099	2.3768	2.5510	3.9172	4.0535	3.7865	4.1359	2.5451	2.4787		3.3058
H17	3.2738	4.4265	5.0079	4.2555	3.6834	1.9637	2.4097	0.9771	3.7024	5.2867	4.3790	5.9584	5.3839	5.1030	3.7550	3.3058

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.987	C1	C2	H10	109.941
C1	C2	H11	110.504	C1	N5	C4	106.849
C1	N5	H16	114.163	C1	C6	O7	125.530
C1	C6	O8	111.719	C2	C1	N5	104.134
C2	C1	C6	110.980	C2	C1	H9	111.564
C2	C3	C4	104.803	C2	C3	H12	109.989
C2	C3	H13	112.454	C3	C2	H10	110.747
C3	C2	H11	113.004	C3	C4	N5	102.462
C3	C4	H14	112.919	C3	C4	H15	110.036
C4	C3	H12	109.736	C4	C3	H13	111.958
C4	N5	H16	115.162	N5	C1	C6	114.545
N5	C1	H9	110.431	N5	C4	H14	110.971
N5	C4	H15	112.720	C6	C1	H9	105.347
C6	O8	H17	112.557	O7	C6	O8	122.715
H10	C2	H11	107.659	H12	C3	H13	107.883
H14	C4	H15	107.773

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.092
2	C	-0.335
3	C	-0.318
4	C	-0.163
5	N	-0.593
6	C	0.515
7	O	-0.427
8	O	-0.590
9	H	0.220
10	H	0.179
11	H	0.207
12	H	0.181
13	H	0.166
14	H	0.177
15	H	0.146
16	H	0.324
17	H	0.404

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

	x	y	z	Total
	0.074	-1.294	-0.402	1.357
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.549	6.196	-1.284
y	6.196	-49.896	3.441
z	-1.284	3.441	-47.307

Traceless
	x	y	z
x	4.053	6.196	-1.284
y	6.196	-3.968	3.441
z	-1.284	3.441	-0.085

Polar
3z²-r²	-0.170
x²-y²	5.347
xy	6.196
xz	-1.284
yz	3.441

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

	x	y	z
x	9.594	-0.000	0.123
y	-0.000	9.164	0.050
z	0.123	0.050	7.406

<r²> (average value of r²) Å²

<r²>	264.857
(<r²>)^1/2	16.274

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: mPW1PW91/6-31G

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: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)