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	-401.076458
Energy at 298.15K	-401.088934
HF Energy	-401.076458
Nuclear repulsion energy	398.607271

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	3821	3636	67.64
2	A	3606	3431	5.81
3	A	3179	3025	17.26
4	A	3156	3002	11.51
5	A	3126	2974	23.67
6	A	3121	2969	47.46
7	A	3104	2954	15.97
8	A	3064	2916	19.65
9	A	2976	2832	74.39
10	A	1873	1782	241.45
11	A	1543	1469	0.90
12	A	1524	1450	6.03
13	A	1503	1430	0.72
14	A	1464	1393	23.34
15	A	1395	1327	35.61
16	A	1383	1316	7.90
17	A	1346	1281	12.16
18	A	1337	1272	15.24
19	A	1327	1262	2.05
20	A	1270	1208	5.77
21	A	1260	1199	2.14
22	A	1232	1172	18.27
23	A	1215	1156	7.71
24	A	1188	1131	215.11
25	A	1168	1111	30.46
26	A	1118	1064	1.42
27	A	1094	1040	4.89
28	A	1016	967	5.26
29	A	980	932	5.82
30	A	947	901	3.79
31	A	931	886	3.00
32	A	900	857	59.77
33	A	855	813	30.73
34	A	794	755	2.83
35	A	756	720	44.07
36	A	685	652	107.38
37	A	629	599	50.15
38	A	595	566	17.34
39	A	512	487	31.51
40	A	500	476	17.68
41	A	353	336	2.32
42	A	262	249	3.20
43	A	184	175	0.28
44	A	58	55	0.39
45	A	42	40	1.75

Unscaled Zero Point Vibrational Energy (zpe) 32195.4 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 30633.9 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 mPW1PW91/6-31G**

A	B	C
0.12037	0.05749	0.04625

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	-0.050	0.144	0.799
C2	0.907	1.253	0.325
C3	2.000	0.506	-0.475
C4	1.486	-0.933	-0.563
N5	0.732	-1.071	0.676
C6	-1.357	0.169	0.002
O7	-1.906	1.161	-0.410
O8	-1.858	-1.070	-0.166
H9	-0.356	0.295	1.843
H10	1.334	1.774	1.182
H11	0.365	1.986	-0.273
H12	2.948	0.530	0.066
H13	2.165	0.943	-1.462
H14	2.291	-1.672	-0.607
H15	0.864	-1.060	-1.467
H16	0.155	-1.902	0.701
H17	-2.691	-0.966	-0.643

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5394	2.4407	2.3186	1.4504	1.5310	2.4371	2.3814	1.0977	2.1723	2.1718	3.1109	3.2647	3.2795	2.7239	2.0589	3.2076
C2	1.5394		1.5463	2.4294	2.3565	2.5306	2.9085	3.6436	2.1943	1.0907	1.0905	2.1810	2.2072	3.3668	2.9253	3.2648	4.3367
C3	2.4407	1.5463		1.5312	2.3280	3.4072	3.9607	4.1783	3.3111	2.1902	2.2139	1.0919	1.0917	2.2013	2.1736	3.2534	4.9194
C4	2.3186	2.4294	1.5312		1.4569	3.1009	3.9893	3.3695	3.2690	3.2248	3.1405	2.1623	2.1885	1.0932	1.1040	2.0750	4.1777
N5	1.4504	2.3565	2.3280	1.4569		2.5212	3.6223	2.7231	2.0998	2.9515	3.2222	2.8013	3.2680	2.1065	2.1470	1.0121	3.6703
C6	1.5310	2.5306	3.4072	3.1009	2.5212		1.2063	1.3465	2.0994	3.3483	2.5189	4.3208	3.8920	4.1311	2.9327	2.6581	1.8669
O7	2.4371	2.9085	3.9607	3.9893	3.6223	1.2063		2.2448	2.8684	3.6616	2.4204	4.9180	4.2106	5.0672	3.7045	3.8556	2.2799
O8	2.3814	3.6436	4.1783	3.3695	2.7231	1.3465	2.2448		2.8553	4.4822	3.7805	5.0703	4.6811	4.2150	3.0168	2.3442	0.9663
H9	1.0977	2.1943	3.3111	3.2690	2.0998	2.0994	2.8684	2.8553		2.3405	2.8033	3.7588	4.2064	4.1076	3.7782	2.5283	3.6370
H10	2.1723	1.0907	2.1902	3.2248	2.9515	3.3483	3.6616	4.4822	2.3405		1.7615	2.3239	2.8937	3.9987	3.9073	3.8903	5.2004
H11	2.1718	1.0905	2.2139	3.1405	3.2222	2.5189	2.4204	3.7805	2.8033	1.7615		2.9843	2.3959	4.1470	3.3090	4.0141	4.2658
H12	3.1109	2.1810	1.0919	2.1623	2.8013	4.3208	4.9180	5.0703	3.7588	2.3239	2.9843		1.7652	2.3941	3.0359	3.7576	5.8774
H13	3.2647	2.2072	1.0917	2.1885	3.2680	3.8920	4.2106	4.6811	4.2064	2.8937	2.3959	1.7652		2.7533	2.3878	4.1000	5.2819
H14	3.2795	3.3668	2.2013	1.0932	2.1065	4.1311	5.0672	4.2150	4.1076	3.9987	4.1470	2.3941	2.7533		1.7743	2.5148	5.0316
H15	2.7239	2.9253	2.1736	1.1040	2.1470	2.9327	3.7045	3.0168	3.7782	3.9073	3.3090	3.0359	2.3878	1.7743		2.4312	3.6506
H16	2.0589	3.2648	3.2534	2.0750	1.0121	2.6581	3.8556	2.3442	2.5283	3.8903	4.0141	3.7576	4.1000	2.5148	2.4312		3.2840
H17	3.2076	4.3367	4.9194	4.1777	3.6703	1.8669	2.2799	0.9663	3.6370	5.2004	4.2658	5.8774	5.2819	5.0316	3.6506	3.2840

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.550	C1	C2	H10	110.200
C1	C2	H11	110.168	C1	N5	C4	105.787
C1	N5	H16	112.245	C1	C6	O7	125.410
C1	C6	O8	111.541	C2	C1	N5	103.990
C2	C1	C6	111.009	C2	C1	H9	111.527
C2	C3	C4	104.260	C2	C3	H12	110.334
C2	C3	H13	112.444	C3	C2	H10	111.135
C3	C2	H11	113.067	C3	C4	N5	102.325
C3	C4	H14	112.957	C3	C4	H15	110.088
C4	C3	H12	109.906	C4	C3	H13	112.012
C4	N5	H16	113.142	N5	C1	C6	115.461
N5	C1	H9	110.224	N5	C4	H14	110.584
N5	C4	H15	113.226	C6	C1	H9	104.799
C6	O8	H17	106.488	O7	C6	O8	123.030
H10	C2	H11	107.719	H12	C3	H13	107.876
H14	C4	H15	107.715

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.076
2	C	-0.263
3	C	-0.255
4	C	-0.111
5	N	-0.520
6	C	0.589
7	O	-0.471
8	O	-0.510
9	H	0.171
10	H	0.143
11	H	0.165
12	H	0.145
13	H	0.134
14	H	0.136
15	H	0.111
16	H	0.274
17	H	0.339

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

	x	y	z	Total
	-0.008	-1.336	-0.435	1.405
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.118	5.870	-1.157
y	5.870	-48.701	2.718
z	-1.157	2.718	-46.687

Traceless
	x	y	z
x	2.576	5.870	-1.157
y	5.870	-2.798	2.718
z	-1.157	2.718	0.222

Polar
3z²-r²	0.444
x²-y²	3.583
xy	5.870
xz	-1.157
yz	2.718

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

	x	y	z
x	9.822	0.001	0.106
y	0.001	9.277	0.157
z	0.106	0.157	7.715

<r²> (average value of r²) Å²

<r²>	256.666
(<r²>)^1/2	16.021

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)