CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-401.091461
Energy at 298.15K	-401.103893
HF Energy	-401.091461
Nuclear repulsion energy	397.986753

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3819	3635	79.13
2	A	3614	3440	9.45
3	A	3175	3022	15.81
4	A	3150	2998	12.58
5	A	3125	2974	27.17
6	A	3120	2969	40.69
7	A	3100	2951	20.97
8	A	3065	2918	18.91
9	A	2974	2831	81.90
10	A	1847	1758	288.62
11	A	1536	1462	0.35
12	A	1518	1445	7.72
13	A	1497	1425	0.98
14	A	1462	1391	27.55
15	A	1382	1315	27.75
16	A	1375	1309	13.94
17	A	1341	1276	7.96
18	A	1330	1266	26.10
19	A	1325	1261	2.18
20	A	1267	1206	5.09
21	A	1256	1195	2.06
22	A	1229	1170	17.19
23	A	1212	1153	4.29
24	A	1179	1123	206.63
25	A	1165	1108	46.24
26	A	1116	1062	1.15
27	A	1092	1039	5.81
28	A	1011	963	5.44
29	A	978	931	8.13
30	A	945	899	3.63
31	A	928	884	2.38
32	A	891	848	51.68
33	A	850	809	35.00
34	A	791	752	1.99
35	A	752	716	45.01
36	A	675	643	101.86
37	A	627	597	61.13
38	A	593	565	19.90
39	A	509	485	32.35
40	A	498	474	18.64
41	A	350	333	2.62
42	A	258	246	2.86
43	A	181	173	0.24
44	A	54	52	0.32
45	A	36	34	2.37

Unscaled Zero Point Vibrational Energy (zpe) 32097.4 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 30550.3 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 mPW1PW91/6-31+G**

A	B	C
0.12055	0.05708	0.04593

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.142	0.794
C2	0.911	1.251	0.327
C3	2.009	0.507	-0.469
C4	1.499	-0.934	-0.562
N5	0.731	-1.074	0.669
C6	-1.360	0.170	-0.002
O7	-1.910	1.164	-0.409
O8	-1.877	-1.065	-0.163
H9	-0.357	0.289	1.837
H10	1.334	1.768	1.189
H11	0.377	1.990	-0.273
H12	2.956	0.531	0.076
H13	2.179	0.946	-1.455
H14	2.305	-1.672	-0.598
H15	0.883	-1.063	-1.469
H16	0.161	-1.911	0.696
H17	-2.717	-0.969	-0.632

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5408	2.4439	2.3237	1.4515	1.5324	2.4384	2.3890	1.0975	2.1722	2.1755	3.1153	3.2670	3.2828	2.7285	2.0663	3.2214
C2	1.5408		1.5470	2.4315	2.3579	2.5375	2.9165	3.6577	2.1949	1.0910	1.0908	2.1819	2.2076	3.3676	2.9293	3.2710	4.3608
C3	2.4439	1.5470		1.5316	2.3306	3.4186	3.9740	4.2030	3.3120	2.1905	2.2140	1.0923	1.0921	2.2023	2.1753	3.2590	4.9543
C4	2.3237	2.4315	1.5316		1.4581	3.1160	4.0059	3.4018	3.2713	3.2246	3.1452	2.1621	2.1894	1.0930	1.1040	2.0805	4.2171
N5	1.4515	2.3579	2.3306	1.4581		2.5240	3.6258	2.7372	2.0997	2.9522	3.2251	2.8070	3.2696	2.1071	2.1436	1.0124	3.6868
C6	1.5324	2.5375	3.4186	3.1160	2.5240		1.2071	1.3479	2.0980	3.3518	2.5307	4.3317	3.9038	4.1451	2.9504	2.6702	1.8802
O7	2.4384	2.9165	3.9740	4.0059	3.6258	1.2071		2.2431	2.8669	3.6661	2.4347	4.9300	4.2256	5.0836	3.7260	3.8686	2.2923
O8	2.3890	3.6577	4.2030	3.4018	2.7372	1.3479	2.2431		2.8539	4.4907	3.7976	5.0946	4.7072	4.2479	3.0529	2.3679	0.9670
H9	1.0975	2.1949	3.3120	3.2713	2.0997	2.0980	2.8669	2.8539		2.3385	2.8075	3.7601	4.2074	4.1065	3.7813	2.5319	3.6398
H10	2.1722	1.0910	2.1905	3.2246	2.9522	3.3518	3.6661	4.4907	2.3385		1.7615	2.3238	2.8952	3.9961	3.9097	3.8929	5.2177
H11	2.1755	1.0908	2.2140	3.1452	3.2251	2.5307	2.4347	3.7976	2.8075	1.7615		2.9830	2.3945	4.1507	3.3174	4.0249	4.2963
H12	3.1153	2.1819	1.0923	2.1621	2.8070	4.3317	4.9300	5.0946	3.7601	2.3238	2.9830		1.7659	2.3933	3.0368	3.7627	5.9103
H13	3.2670	2.2076	1.0921	2.1894	3.2696	3.9038	4.2256	4.7072	4.2074	2.8952	2.3945	1.7659		2.7573	2.3904	4.1062	5.3212
H14	3.2828	3.3676	2.2023	1.0930	2.1071	4.1451	5.0836	4.2479	4.1065	3.9961	4.1507	2.3933	2.7573		1.7756	2.5158	5.0714
H15	2.7285	2.9293	2.1753	1.1040	2.1436	2.9504	3.7260	3.0529	3.7813	3.9097	3.3174	3.0368	2.3904	1.7756		2.4351	3.6975
H16	2.0663	3.2710	3.2590	2.0805	1.0124	2.6702	3.8686	2.3679	2.5319	3.8929	4.0249	3.7627	4.1062	2.5158	2.4351		3.3068
H17	3.2214	4.3608	4.9543	4.2171	3.6868	1.8802	2.2923	0.9670	3.6398	5.2177	4.2963	5.9103	5.3212	5.0714	3.6975	3.3068

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.641	C1	C2	H10	110.075
C1	C2	H11	110.352	C1	N5	C4	105.998
C1	N5	H16	112.775	C1	C6	O7	125.345
C1	C6	O8	111.924	C2	C1	N5	103.952
C2	C1	C6	111.316	C2	C1	H9	111.488
C2	C3	C4	104.336	C2	C3	H12	110.330
C2	C3	H13	112.398	C3	C2	H10	111.094
C3	C2	H11	112.998	C3	C4	N5	102.410
C3	C4	H14	113.028	C3	C4	H15	110.198
C4	C3	H12	109.844	C4	C3	H13	112.041
C4	N5	H16	113.505	N5	C1	C6	115.501
N5	C1	H9	110.143	N5	C4	H14	110.553
N5	C4	H15	112.851	C6	C1	H9	104.613
C6	O8	H17	107.487	O7	C6	O8	122.689
H10	C2	H11	107.682	H12	C3	H13	107.881
H14	C4	H15	107.841

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.064
2	C	-0.306
3	C	-0.381
4	C	-0.198
5	N	-0.334
6	C	0.236
7	O	-0.429
8	O	-0.448
9	H	0.197
10	H	0.172
11	H	0.198
12	H	0.178
13	H	0.170
14	H	0.162
15	H	0.149
16	H	0.315
17	H	0.384

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

	x	y	z	Total
	0.204	-1.342	-0.431	1.424
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.484	6.203	-1.449
y	6.203	-50.034	2.954
z	-1.449	2.954	-47.950

Traceless
	x	y	z
x	2.509	6.203	-1.449
y	6.203	-2.817	2.954
z	-1.449	2.954	0.309

Polar
3z²-r²	0.617
x²-y²	3.551
xy	6.203
xz	-1.449
yz	2.954

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

	x	y	z
x	11.082	-0.103	0.178
y	-0.103	10.513	0.067
z	0.178	0.067	8.968

<r²> (average value of r²) Å²

<r²>	258.785
(<r²>)^1/2	16.087

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: mPW1PW91/6-31+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: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)