CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-400.737890
Energy at 298.15K	-400.750416
HF Energy	-400.737890
Nuclear repulsion energy	398.789435

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3764	3619	75.48
2	A	3570	3433	7.78
3	A	3165	3043	15.47
4	A	3141	3020	10.56
5	A	3112	2992	24.27
6	A	3106	2987	43.47
7	A	3087	2969	15.32
8	A	3051	2934	19.39
9	A	2954	2841	75.28
10	A	1868	1796	252.66
11	A	1499	1441	0.77
12	A	1480	1423	6.00
13	A	1461	1404	5.25
14	A	1450	1394	20.74
15	A	1385	1332	40.30
16	A	1366	1313	5.15
17	A	1329	1278	12.95
18	A	1317	1266	8.05
19	A	1304	1254	1.95
20	A	1256	1207	10.66
21	A	1241	1193	2.06
22	A	1222	1175	17.28
23	A	1199	1153	49.90
24	A	1184	1138	170.75
25	A	1165	1120	18.50
26	A	1104	1062	1.23
27	A	1089	1047	2.57
28	A	1017	978	4.29
29	A	982	944	7.05
30	A	948	912	4.40
31	A	929	893	2.53
32	A	904	869	59.80
33	A	851	818	24.28
34	A	791	760	4.17
35	A	757	728	37.11
36	A	683	656	94.45
37	A	627	603	46.23
38	A	594	571	12.12
39	A	515	496	33.22
40	A	500	481	14.57
41	A	356	342	2.04
42	A	263	253	3.11
43	A	189	182	0.19
44	A	63	61	0.30
45	A	46	44	1.69

Unscaled Zero Point Vibrational Energy (zpe) 31941.7 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 30711.9 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 PBE1PBE/cc-pVDZ

A	B	C
0.12056	0.05765	0.04637

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	0.148	0.801
C2	0.907	1.253	0.323
C3	1.993	0.503	-0.480
C4	1.474	-0.934	-0.563
N5	0.732	-1.067	0.682
C6	-1.355	0.170	0.007
O7	-1.903	1.159	-0.411
O8	-1.845	-1.071	-0.166
H9	-0.354	0.302	1.851
H10	1.342	1.778	1.184
H11	0.358	1.990	-0.278
H12	2.951	0.525	0.059
H13	2.155	0.940	-1.475
H14	2.281	-1.680	-0.614
H15	0.839	-1.060	-1.467
H16	0.147	-1.898	0.706
H17	-2.678	-0.964	-0.651

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5370	2.4358	2.3124	1.4491	1.5295	2.4357	2.3771	1.1046	2.1765	2.1733	3.1122	3.2659	3.2815	2.7185	2.0577	3.2034
C2	1.5370		1.5446	2.4264	2.3545	2.5278	2.9060	3.6351	2.1979	1.0981	1.0980	2.1856	2.2113	3.3713	2.9253	3.2643	4.3262
C3	2.4358	1.5446		1.5299	2.3251	3.3995	3.9512	4.1597	3.3141	2.1950	2.2190	1.0996	1.0992	2.2058	2.1789	3.2530	4.8984
C4	2.3124	2.4264	1.5299		1.4555	3.0897	3.9754	3.3448	3.2706	3.2286	3.1423	2.1669	2.1928	1.1005	1.1117	2.0743	4.1523
N5	1.4491	2.3545	2.3251	1.4555		2.5188	3.6188	2.7131	2.1029	2.9532	3.2264	2.8008	3.2727	2.1104	2.1519	1.0167	3.6628
C6	1.5295	2.5278	3.3995	3.0897	2.5188		1.2052	1.3458	2.1025	3.3533	2.5156	4.3208	3.8877	4.1269	2.9155	2.6503	1.8628
O7	2.4357	2.9060	3.9512	3.9754	3.6188	1.2052		2.2442	2.8727	3.6684	2.4128	4.9177	4.2012	5.0603	3.6817	3.8468	2.2727
O8	2.3771	3.6351	4.1597	3.3448	2.7131	1.3458	2.2442		2.8600	4.4831	3.7732	5.0591	4.6647	4.1945	2.9822	2.3265	0.9697
H9	1.1046	2.1979	3.3141	3.2706	2.1029	2.1025	2.8727	2.8600		2.3456	2.8090	3.7661	4.2156	4.1169	3.7801	2.5304	3.6423
H10	2.1765	1.0981	2.1950	3.2286	2.9532	3.3533	3.6684	4.4831	2.3456		1.7744	2.3292	2.9042	4.0089	3.9159	3.8954	5.2006
H11	2.1733	1.0980	2.2190	3.1423	3.2264	2.5156	2.4128	3.7732	2.8090	1.7744		2.9972	2.4012	4.1567	3.3086	4.0167	4.2525
H12	3.1122	2.1856	1.0996	2.1669	2.8008	4.3208	4.9177	5.0591	3.7661	2.3292	2.9972		1.7779	2.3999	3.0495	3.7618	5.8652
H13	3.2659	2.2113	1.0992	2.1928	3.2727	3.8877	4.2012	4.6647	4.2156	2.9042	2.4012	1.7779		2.7609	2.3943	4.1051	5.2595
H14	3.2815	3.3713	2.2058	1.1005	2.1104	4.1269	5.0603	4.1945	4.1169	4.0089	4.1567	2.3999	2.7609		1.7869	2.5192	5.0103
H15	2.7185	2.9253	2.1789	1.1117	2.1519	2.9155	3.6817	2.9822	3.7801	3.9159	3.3086	3.0495	2.3943	1.7869		2.4304	3.6111
H16	2.0577	3.2643	3.2530	2.0743	1.0167	2.6503	3.8468	2.3265	2.5304	3.8954	4.0167	3.7618	4.1051	2.5192	2.4304		3.2703
H17	3.2034	4.3262	4.8984	4.1523	3.6628	1.8628	2.2727	0.9697	3.6423	5.2006	4.2525	5.8652	5.2595	5.0103	3.6111	3.2703

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.450	C1	C2	H10	110.256
C1	C2	H11	110.013	C1	N5	C4	105.522
C1	N5	H16	111.928	C1	C6	O7	125.502
C1	C6	O8	111.370	C2	C1	N5	104.048
C2	C1	C6	111.040	C2	C1	H9	111.570
C2	C3	C4	104.221	C2	C3	H12	110.362
C2	C3	H13	112.432	C3	C2	H10	111.188
C3	C2	H11	113.131	C3	C4	N5	102.279
C3	C4	H14	112.960	C3	C4	H15	110.139
C4	C3	H12	109.909	C4	C3	H13	111.995
C4	N5	H16	112.881	N5	C1	C6	115.455
N5	C1	H9	110.138	N5	C4	H14	110.545
N5	C4	H15	113.228	C6	C1	H9	104.762
C6	O8	H17	105.975	O7	C6	O8	123.126
H10	C2	H11	107.795	H12	C3	H13	107.912
H14	C4	H15	107.742

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.083
2	C	-0.013
3	C	-0.055
4	C	0.026
5	N	-0.208
6	C	0.228
7	O	-0.254
8	O	-0.189
9	H	0.058
10	H	0.043
11	H	0.053
12	H	0.046
13	H	0.035
14	H	0.036
15	H	0.021
16	H	0.095
17	H	0.160

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

	x	y	z	Total
	-0.005	-1.374	-0.345	1.417
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.743	5.660	-0.931
y	5.660	-49.045	2.462
z	-0.931	2.462	-46.985

Traceless
	x	y	z
x	2.272	5.660	-0.931
y	5.660	-2.681	2.462
z	-0.931	2.462	0.409

Polar
3z²-r²	0.817
x²-y²	3.302
xy	5.660
xz	-0.931
yz	2.462

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

	x	y	z
x	10.156	0.065	0.060
y	0.065	9.583	0.216
z	0.060	0.216	8.008

<r²> (average value of r²) Å²

<r²>	256.437
(<r²>)^1/2	16.014

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBE1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)