CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-400.769043
Energy at 298.15K	-400.781566
HF Energy	-400.769043
Nuclear repulsion energy	398.716153

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3614	74.59
2	A	3566	3430	7.47
3	A	3162	3042	16.55
4	A	3139	3019	11.21
5	A	3110	2991	24.04
6	A	3104	2986	46.01
7	A	3085	2967	15.91
8	A	3048	2932	20.26
9	A	2949	2837	77.43
10	A	1865	1794	252.25
11	A	1499	1442	0.77
12	A	1480	1424	5.93
13	A	1461	1405	4.65
14	A	1450	1395	20.50
15	A	1384	1331	38.03
16	A	1365	1313	5.23
17	A	1329	1278	12.17
18	A	1317	1267	7.98
19	A	1304	1254	2.00
20	A	1255	1207	10.39
21	A	1240	1193	2.34
22	A	1220	1173	17.44
23	A	1199	1153	47.17
24	A	1183	1138	176.32
25	A	1163	1119	18.86
26	A	1104	1062	1.39
27	A	1087	1046	2.75
28	A	1015	977	4.24
29	A	980	943	7.14
30	A	946	910	4.34
31	A	928	893	2.70
32	A	903	869	58.62
33	A	851	818	24.88
34	A	790	760	3.86
35	A	756	727	37.24
36	A	682	656	94.02
37	A	627	603	46.19
38	A	594	571	12.08
39	A	515	495	33.15
40	A	500	481	14.55
41	A	355	341	2.18
42	A	263	253	3.10
43	A	190	183	0.19
44	A	64	62	0.28
45	A	46	44	1.72

Unscaled Zero Point Vibrational Energy (zpe) 31913.9 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 30697.9 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 HSEh1PBE/cc-pVDZ

A	B	C
0.12056	0.05762	0.04633

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	0.148	0.802
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	0.008
O7	-1.903	1.159	-0.411
O8	-1.844	-1.072	-0.167
H9	-0.354	0.303	1.852
H10	1.342	1.779	1.183
H11	0.358	1.990	-0.278
H12	2.951	0.524	0.059
H13	2.156	0.940	-1.476
H14	2.281	-1.680	-0.614
H15	0.839	-1.060	-1.467
H16	0.146	-1.898	0.707
H17	-2.677	-0.966	-0.652

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5374	2.4365	2.3132	1.4494	1.5295	2.4358	2.3772	1.1046	2.1769	2.1735	3.1128	3.2666	3.2823	2.7193	2.0579	3.2042
C2	1.5374		1.5451	2.4272	2.3551	2.5280	2.9060	3.6353	2.1984	1.0981	1.0980	2.1861	2.2118	3.3722	2.9258	3.2648	4.3271
C3	2.4365	1.5451		1.5303	2.3257	3.4001	3.9515	4.1596	3.3149	2.1954	2.2196	1.0996	1.0992	2.2063	2.1791	3.2536	4.8988
C4	2.3132	2.4272	1.5303		1.4558	3.0903	3.9757	3.3445	3.2715	3.2294	3.1430	2.1672	2.1931	1.1005	1.1118	2.0747	4.1519
N5	1.4494	2.3551	2.3257	1.4558		2.5186	3.6187	2.7123	2.1033	2.9542	3.2268	2.8015	3.2732	2.1109	2.1520	1.0167	3.6622
C6	1.5295	2.5280	3.4001	3.0903	2.5186		1.2052	1.3461	2.1026	3.3535	2.5157	4.3213	3.8884	4.1274	2.9161	2.6500	1.8640
O7	2.4358	2.9060	3.9515	3.9757	3.6187	1.2052		2.2446	2.8731	3.6685	2.4127	4.9179	4.2016	5.0605	3.6818	3.8464	2.2744
O8	2.3772	3.6353	4.1596	3.3445	2.7123	1.3461	2.2446		2.8606	4.4835	3.7732	5.0590	4.6646	4.1939	2.9817	2.3255	0.9698
H9	1.1046	2.1984	3.3149	3.2715	2.1033	2.1026	2.8731	2.8606		2.3463	2.8093	3.7668	4.2164	4.1178	3.7809	2.5308	3.6437
H10	2.1769	1.0981	2.1954	3.2294	2.9542	3.3535	3.6685	4.4835	2.3463		1.7744	2.3297	2.9045	4.0100	3.9164	3.8963	5.2019
H11	2.1735	1.0980	2.2196	3.1430	3.2268	2.5157	2.4127	3.7732	2.8093	1.7744		2.9978	2.4020	4.1575	3.3090	4.0168	4.2535
H12	3.1128	2.1861	1.0996	2.1672	2.8015	4.3213	4.9179	5.0590	3.7668	2.3297	2.9978		1.7778	2.4006	3.0497	3.7625	5.8655
H13	3.2666	2.2118	1.0992	2.1931	3.2732	3.8884	4.2016	4.6646	4.2164	2.9045	2.4020	1.7778		2.7612	2.3944	4.1056	5.2598
H14	3.2823	3.3722	2.2063	1.1005	2.1109	4.1274	5.0605	4.1939	4.1178	4.0100	4.1575	2.4006	2.7612		1.7868	2.5198	5.0095
H15	2.7193	2.9258	2.1791	1.1118	2.1520	2.9161	3.6818	2.9817	3.7809	3.9164	3.3090	3.0497	2.3944	1.7868		2.4306	3.6103
H16	2.0579	3.2648	3.2536	2.0747	1.0167	2.6500	3.8464	2.3255	2.5308	3.8963	4.0168	3.7625	4.1056	2.5198	2.4306		3.2690
H17	3.2042	4.3271	4.8988	4.1519	3.6622	1.8640	2.2744	0.9698	3.6437	5.2019	4.2535	5.8655	5.2598	5.0095	3.6103	3.2690

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.451	C1	C2	H10	110.262
C1	C2	H11	110.004	C1	N5	C4	105.545
C1	N5	H16	111.926	C1	C6	O7	125.503
C1	C6	O8	111.360	C2	C1	N5	104.054
C2	C1	C6	111.033	C2	C1	H9	111.583
C2	C3	C4	104.225	C2	C3	H12	110.362
C2	C3	H13	112.437	C3	C2	H10	111.189
C3	C2	H11	113.138	C3	C4	N5	102.282
C3	C4	H14	112.976	C3	C4	H15	110.124
C4	C3	H12	109.909	C4	C3	H13	111.992
C4	N5	H16	112.889	N5	C1	C6	115.423
N5	C1	H9	110.154	N5	C4	H14	110.565
N5	C4	H15	113.211	C6	C1	H9	104.767
C6	O8	H17	106.051	O7	C6	O8	123.135
H10	C2	H11	107.790	H12	C3	H13	107.906
H14	C4	H15	107.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.079
2	C	-0.011
3	C	-0.052
4	C	0.026
5	N	-0.204
6	C	0.220
7	O	-0.250
8	O	-0.187
9	H	0.056
10	H	0.041
11	H	0.051
12	H	0.044
13	H	0.034
14	H	0.035
15	H	0.019
16	H	0.094
17	H	0.161

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

	x	y	z	Total
	-0.007	-1.373	-0.342	1.415
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.744	5.660	-0.926
y	5.660	-49.070	2.470
z	-0.926	2.470	-47.010

Traceless
	x	y	z
x	2.296	5.660	-0.926
y	5.660	-2.693	2.470
z	-0.926	2.470	0.397

Polar
3z²-r²	0.794
x²-y²	3.326
xy	5.660
xz	-0.926
yz	2.470

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

	x	y	z
x	10.183	0.069	0.062
y	0.069	9.602	0.218
z	0.062	0.218	8.028

<r²> (average value of r²) Å²

<r²>	256.567
(<r²>)^1/2	16.018

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)