CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-400.814033
Energy at 298.15K	-400.826542
HF Energy	-400.814033
Nuclear repulsion energy	399.246123

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 PBE1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3658	73.37
2	A	3591	3445	7.85
3	A	3154	3025	20.19
4	A	3129	3002	11.96
5	A	3105	2979	23.25
6	A	3100	2974	48.34
7	A	3082	2957	17.30
8	A	3048	2925	19.34
9	A	2953	2833	77.42
10	A	1860	1784	264.82
11	A	1525	1463	0.68
12	A	1507	1445	8.22
13	A	1485	1424	1.49
14	A	1459	1400	24.70
15	A	1380	1324	32.01
16	A	1372	1316	4.10
17	A	1335	1281	9.09
18	A	1328	1274	9.87
19	A	1316	1263	3.36
20	A	1262	1210	5.29
21	A	1249	1198	2.58
22	A	1224	1174	16.47
23	A	1207	1158	15.16
24	A	1182	1134	214.07
25	A	1163	1116	33.92
26	A	1110	1065	1.65
27	A	1089	1045	4.99
28	A	1013	972	5.34
29	A	977	937	7.52
30	A	944	905	4.17
31	A	928	890	2.60
32	A	897	860	57.24
33	A	851	817	29.90
34	A	790	758	3.00
35	A	755	724	44.34
36	A	682	654	102.43
37	A	629	603	50.79
38	A	595	571	14.62
39	A	517	496	35.99
40	A	500	479	14.67
41	A	354	340	2.24
42	A	262	251	2.97
43	A	186	178	0.25
44	A	58	56	0.18
45	A	43	42	2.02

Unscaled Zero Point Vibrational Energy (zpe) 32002.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 30703.4 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 PBE1PBE/6-311G**

A	B	C
0.12070	0.05772	0.04644

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.150	0.801
C2	0.906	1.253	0.319
C3	1.993	0.503	-0.481
C4	1.476	-0.935	-0.560
N5	0.731	-1.066	0.684
C6	-1.355	0.170	0.007
O7	-1.904	1.155	-0.407
O8	-1.844	-1.070	-0.171
H9	-0.353	0.308	1.843
H10	1.337	1.778	1.173
H11	0.363	1.984	-0.281
H12	2.943	0.526	0.056
H13	2.154	0.935	-1.470
H14	2.280	-1.673	-0.607
H15	0.846	-1.062	-1.458
H16	0.153	-1.895	0.715
H17	-2.675	-0.971	-0.650

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5369	2.4365	2.3141	1.4492	1.5288	2.4309	2.3775	1.0973	2.1702	2.1691	3.1067	3.2601	3.2763	2.7151	2.0571	3.2024
C2	1.5369		1.5442	2.4258	2.3542	2.5270	2.9043	3.6331	2.1914	1.0909	1.0905	2.1791	2.2047	3.3634	2.9192	3.2617	4.3254
C3	2.4365	1.5442		1.5290	2.3257	3.3997	3.9519	4.1579	3.3078	2.1887	2.2116	1.0921	1.0918	2.1985	2.1717	3.2503	4.8973
C4	2.3141	2.4258	1.5290		1.4560	3.0919	3.9771	3.3457	3.2656	3.2212	3.1364	2.1598	2.1871	1.0930	1.1043	2.0735	4.1522
N5	1.4492	2.3542	2.3257	1.4560		2.5175	3.6144	2.7127	2.0987	2.9480	3.2202	2.7972	3.2665	2.1064	2.1447	1.0116	3.6587
C6	1.5288	2.5270	3.3997	3.0919	2.5175		1.2008	1.3444	2.0973	3.3460	2.5157	4.3138	3.8837	4.1224	2.9172	2.6535	1.8638
O7	2.4309	2.9043	3.9519	3.9771	3.6144	1.2008		2.2380	2.8617	3.6597	2.4178	4.9101	4.2010	5.0548	3.6856	3.8460	2.2740
O8	2.3775	3.6331	4.1579	3.3457	2.7127	1.3444	2.2380		2.8598	4.4759	3.7699	5.0514	4.6575	4.1910	2.9822	2.3347	0.9645
H9	1.0973	2.1914	3.3078	3.2656	2.0987	2.0973	2.8617	2.8598		2.3378	2.7994	3.7558	4.2022	4.1063	3.7698	2.5265	3.6395
H10	2.1702	1.0909	2.1887	3.2212	2.9480	3.3460	3.6597	4.4759	2.3378		1.7624	2.3221	2.8921	3.9956	3.9019	3.8862	5.1938
H11	2.1691	1.0905	2.2116	3.1364	3.2202	2.5157	2.4178	3.7699	2.7994	1.7624		2.9828	2.3923	4.1427	3.3014	4.0110	4.2543
H12	3.1067	2.1791	1.0921	2.1598	2.7972	4.3138	4.9101	5.0514	3.7558	2.3221	2.9828		1.7664	2.3910	3.0351	3.7531	5.8568
H13	3.2601	2.2047	1.0918	2.1871	3.2665	3.8837	4.2010	4.6575	4.2022	2.8921	2.3923	1.7664		2.7506	2.3872	4.0976	5.2555
H14	3.2763	3.3634	2.1985	1.0930	2.1064	4.1224	5.0548	4.1910	4.1063	3.9956	4.1427	2.3910	2.7506		1.7761	2.5146	5.0049
H15	2.7151	2.9192	2.1717	1.1043	2.1447	2.9172	3.6856	2.9822	3.7698	3.9019	3.3014	3.0351	2.3872	1.7761		2.4278	3.6135
H16	2.0571	3.2617	3.2503	2.0735	1.0116	2.6535	3.8460	2.3347	2.5265	3.8862	4.0110	3.7531	4.0976	2.5146	2.4278		3.2729
H17	3.2024	4.3254	4.8973	4.1522	3.6587	1.8638	2.2740	0.9645	3.6395	5.1938	4.2543	5.8568	5.2555	5.0049	3.6135	3.2729

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.518	C1	C2	H10	110.199
C1	C2	H11	110.137	C1	N5	C4	105.598
C1	N5	H16	112.206	C1	C6	O7	125.460
C1	C6	O8	111.520	C2	C1	N5	104.031
C2	C1	C6	111.035	C2	C1	H9	111.498
C2	C3	C4	104.247	C2	C3	H12	110.319
C2	C3	H13	112.386	C3	C2	H10	111.155
C3	C2	H11	113.030	C3	C4	N5	102.334
C3	C4	H14	112.901	C3	C4	H15	110.068
C4	C3	H12	109.858	C4	C3	H13	112.054
C4	N5	H16	113.112	N5	C1	C6	115.401
N5	C1	H9	110.239	N5	C4	H14	110.646
N5	C4	H15	113.073	C6	C1	H9	104.805
C6	O8	H17	106.485	O7	C6	O8	123.016
H10	C2	H11	107.796	H12	C3	H13	107.962
H14	C4	H15	107.858

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.159
2	C	-0.242
3	C	-0.251
4	C	-0.117
5	N	-0.393
6	C	0.388
7	O	-0.343
8	O	-0.336
9	H	0.169
10	H	0.142
11	H	0.159
12	H	0.139
13	H	0.134
14	H	0.130
15	H	0.112
16	H	0.208
17	H	0.258

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

	x	y	z	Total
	0.029	-1.354	-0.405	1.414
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.097	5.832	-1.132
y	5.832	-49.441	2.620
z	-1.132	2.620	-47.260

Traceless
	x	y	z
x	2.253	5.832	-1.132
y	5.832	-2.762	2.620
z	-1.132	2.620	0.509

Polar
3z²-r²	1.018
x²-y²	3.343
xy	5.832
xz	-1.132
yz	2.620

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

	x	y	z
x	10.385	0.043	0.063
y	0.043	9.845	0.185
z	0.063	0.185	8.215

<r²> (average value of r²) Å²

<r²>	256.298
(<r²>)^1/2	16.009

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)