CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-401.170493
Energy at 298.15K	-401.182996
HF Energy	-401.170493
Nuclear repulsion energy	398.995341

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3818	3652	72.79
2	A	3596	3441	7.54
3	A	3157	3020	21.07
4	A	3132	2996	13.03
5	A	3109	2975	23.58
6	A	3103	2969	51.21
7	A	3085	2952	18.01
8	A	3051	2919	20.27
9	A	2959	2831	78.54
10	A	1858	1777	266.71
11	A	1531	1465	0.63
12	A	1513	1448	7.91
13	A	1492	1427	1.45
14	A	1463	1399	23.69
15	A	1381	1321	27.82
16	A	1375	1315	5.89
17	A	1339	1281	7.57
18	A	1333	1275	12.26
19	A	1321	1264	3.33
20	A	1265	1210	4.78
21	A	1252	1198	2.65
22	A	1226	1173	15.08
23	A	1210	1158	10.41
24	A	1182	1131	219.66
25	A	1164	1113	39.44
26	A	1113	1065	1.90
27	A	1090	1042	5.93
28	A	1012	968	5.41
29	A	976	934	7.56
30	A	943	902	3.86
31	A	928	888	2.79
32	A	895	856	54.09
33	A	851	815	32.05
34	A	791	757	2.64
35	A	754	721	44.85
36	A	681	652	101.30
37	A	630	602	53.15
38	A	596	570	15.47
39	A	516	493	35.39
40	A	499	478	14.73
41	A	353	337	2.29
42	A	261	250	3.00
43	A	184	176	0.25
44	A	57	55	0.20
45	A	42	40	2.01

Unscaled Zero Point Vibrational Energy (zpe) 32042.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 30654.8 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 mPW1PW91/6-311G**

A	B	C
0.12097	0.05748	0.04623

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.149	0.799
C2	0.906	1.254	0.319
C3	1.996	0.504	-0.478
C4	1.483	-0.935	-0.559
N5	0.731	-1.067	0.682
C6	-1.358	0.170	0.006
O7	-1.907	1.154	-0.407
O8	-1.850	-1.069	-0.170
H9	-0.353	0.306	1.840
H10	1.334	1.777	1.173
H11	0.365	1.984	-0.282
H12	2.944	0.530	0.061
H13	2.160	0.936	-1.466
H14	2.288	-1.671	-0.601
H15	0.859	-1.064	-1.459
H16	0.155	-1.897	0.711
H17	-2.681	-0.970	-0.648

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5377	2.4384	2.3170	1.4499	1.5295	2.4311	2.3794	1.0959	2.1696	2.1692	3.1074	3.2610	3.2772	2.7194	2.0580	3.2042
C2	1.5377		1.5448	2.4272	2.3550	2.5294	2.9067	3.6371	2.1906	1.0895	1.0890	2.1784	2.2043	3.3630	2.9213	3.2621	4.3298
C3	2.4384	1.5448		1.5294	2.3268	3.4054	3.9578	4.1669	3.3070	2.1878	2.2110	1.0907	1.0905	2.1979	2.1711	3.2509	4.9072
C4	2.3170	2.4272	1.5294		1.4566	3.1000	3.9850	3.3582	3.2659	3.2210	3.1372	2.1592	2.1867	1.0916	1.1028	2.0742	4.1653
N5	1.4499	2.3550	2.3268	1.4566		2.5196	3.6159	2.7176	2.0980	2.9484	3.2196	2.7986	3.2660	2.1060	2.1441	1.0105	3.6630
C6	1.5295	2.5294	3.4054	3.1000	2.5196		1.2003	1.3446	2.0960	3.3456	2.5184	4.3175	3.8897	4.1290	2.9295	2.6566	1.8649
O7	2.4311	2.9067	3.9578	3.9850	3.6159	1.2003		2.2368	2.8603	3.6589	2.4222	4.9136	4.2085	5.0614	3.6987	3.8485	2.2742
O8	2.3794	3.6371	4.1669	3.3582	2.7176	1.3446	2.2368		2.8586	4.4770	3.7735	5.0588	4.6669	4.2033	2.9996	2.3413	0.9638
H9	1.0959	2.1906	3.3070	3.2659	2.0980	2.0960	2.8603	2.8586		2.3363	2.7990	3.7538	4.2007	4.1042	3.7722	2.5266	3.6383
H10	2.1696	1.0895	2.1878	3.2210	2.9484	3.3456	3.6589	4.4770	2.3363		1.7598	2.3208	2.8902	3.9935	3.9019	3.8859	5.1948
H11	2.1692	1.0890	2.2110	3.1372	3.2196	2.5184	2.4222	3.7735	2.7990	1.7598		2.9803	2.3918	4.1418	3.3043	4.0109	4.2593
H12	3.1074	2.1784	1.0907	2.1592	2.7986	4.3175	4.9136	5.0588	3.7538	2.3208	2.9803		1.7638	2.3899	3.0326	3.7534	5.8648
H13	3.2610	2.2043	1.0905	2.1867	3.2660	3.8897	4.2085	4.6669	4.2007	2.8902	2.3918	1.7638		2.7500	2.3864	4.0971	5.2670
H14	3.2772	3.3630	2.1979	1.0916	2.1060	4.1290	5.0614	4.2033	4.1042	3.9935	4.1418	2.3899	2.7500		1.7734	2.5144	5.0183
H15	2.7194	2.9213	2.1711	1.1028	2.1441	2.9295	3.6987	2.9996	3.7722	3.9019	3.3043	3.0326	2.3864	1.7734		2.4284	3.6330
H16	2.0580	3.2621	3.2509	2.0742	1.0105	2.6566	3.8485	2.3413	2.5266	3.8859	4.0109	3.7534	4.0971	2.5144	2.4284		3.2786
H17	3.2042	4.3298	4.9072	4.1653	3.6630	1.8649	2.2742	0.9638	3.6383	5.1948	4.2593	5.8648	5.2670	5.0183	3.6330	3.2786

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.565	C1	C2	H10	110.177
C1	C2	H11	110.178	C1	N5	C4	105.724
C1	N5	H16	112.301	C1	C6	O7	125.466
C1	C6	O8	111.604	C2	C1	N5	104.008
C2	C1	C6	111.109	C2	C1	H9	111.467
C2	C3	C4	104.281	C2	C3	H12	110.301
C2	C3	H13	112.393	C3	C2	H10	111.127
C3	C2	H11	113.027	C3	C4	N5	102.349
C3	C4	H14	112.908	C3	C4	H15	110.082
C4	C3	H12	109.854	C4	C3	H13	112.067
C4	N5	H16	113.191	N5	C1	C6	115.467
N5	C1	H9	110.222	N5	C4	H14	110.653
N5	C4	H15	113.072	C6	C1	H9	104.736
C6	O8	H17	106.613	O7	C6	O8	122.924
H10	C2	H11	107.763	H12	C3	H13	107.931
H14	C4	H15	107.820

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.150
2	C	-0.239
3	C	-0.247
4	C	-0.109
5	N	-0.401
6	C	0.393
7	O	-0.348
8	O	-0.342
9	H	0.168
10	H	0.140
11	H	0.158
12	H	0.137
13	H	0.132
14	H	0.128
15	H	0.111
16	H	0.210
17	H	0.260

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

	x	y	z	Total
	0.053	-1.346	-0.410	1.408
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.965	5.840	-1.143
y	5.840	-49.377	2.641
z	-1.143	2.641	-47.165

Traceless
	x	y	z
x	2.305	5.840	-1.143
y	5.840	-2.811	2.641
z	-1.143	2.641	0.506

Polar
3z²-r²	1.013
x²-y²	3.411
xy	5.840
xz	-1.143
yz	2.641

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

	x	y	z
x	10.366	0.040	0.057
y	0.040	9.816	0.178
z	0.057	0.178	8.171

<r²> (average value of r²) Å²

<r²>	256.935
(<r²>)^1/2	16.029

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)