CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-398.534645
Energy at 298.15K	-398.547166
HF Energy	-398.534645
Nuclear repulsion energy	398.712264

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3543	3413	27.51
2	A	3495	3366	4.55
3	A	3187	3070	12.74
4	A	3164	3048	7.55
5	A	3137	3022	24.79
6	A	3128	3013	25.60
7	A	3113	2999	12.97
8	A	3088	2975	10.84
9	A	2989	2879	61.20
10	A	1806	1739	156.68
11	A	1570	1513	2.13
12	A	1555	1498	15.06
13	A	1534	1478	2.62
14	A	1480	1426	17.18
15	A	1388	1337	18.69
16	A	1383	1332	10.27
17	A	1369	1319	4.01
18	A	1355	1305	4.73
19	A	1345	1296	11.42
20	A	1292	1244	1.02
21	A	1257	1211	4.73
22	A	1235	1190	8.70
23	A	1214	1170	2.78
24	A	1152	1110	10.83
25	A	1124	1083	83.70
26	A	1114	1073	148.25
27	A	1091	1051	24.81
28	A	1019	981	15.99
29	A	968	933	4.83
30	A	937	902	0.37
31	A	915	882	4.27
32	A	879	847	45.68
33	A	857	826	24.34
34	A	779	750	8.17
35	A	738	711	50.99
36	A	680	655	114.40
37	A	627	604	74.34
38	A	584	563	36.80
39	A	508	490	29.83
40	A	507	488	36.96
41	A	362	348	4.11
42	A	271	262	3.04
43	A	183	176	0.66
44	A	69	67	0.63
45	A	52	50	0.85

Unscaled Zero Point Vibrational Energy (zpe) 32020.5 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 30845.3 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/3-21G

A	B	C
0.11383	0.06019	0.04845

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.058	0.151	0.830
C2	0.894	1.260	0.338
C3	1.984	0.508	-0.483
C4	1.467	-0.942	-0.577
N5	0.707	-1.088	0.680
C6	-1.338	0.184	0.007
O7	-1.880	1.185	-0.433
O8	-1.820	-1.084	-0.165
H9	-0.353	0.304	1.878
H10	1.338	1.779	1.192
H11	0.338	1.988	-0.259
H12	2.937	0.528	0.052
H13	2.130	0.949	-1.473
H14	2.277	-1.676	-0.633
H15	0.835	-1.050	-1.479
H16	0.124	-1.924	0.722
H17	-2.666	-1.069	-0.677

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5425	2.4537	2.3448	1.4634	1.5220	2.4466	2.3703	1.0999	2.1748	2.1720	3.1176	3.2753	3.3057	2.7511	2.0859	3.2495
C2	1.5425		1.5580	2.4525	2.3802	2.5001	2.8806	3.6214	2.2004	1.0928	1.0931	2.1892	2.2148	3.3877	2.9395	3.2991	4.3738
C3	2.4537	1.5580		1.5424	2.3517	3.3735	3.9232	4.1359	3.3286	2.1994	2.2243	1.0936	1.0933	2.2089	2.1767	3.2912	4.9140
C4	2.3448	2.4525	1.5424		1.4760	3.0784	3.9683	3.3158	3.3005	3.2477	3.1557	2.1722	2.1947	1.0944	1.1063	2.1114	4.1363
N5	1.4634	2.3802	2.3517	1.4760		2.5005	3.6191	2.6645	2.1208	2.9795	3.2368	2.8248	3.2875	2.1293	2.1627	1.0209	3.6358
C6	1.5220	2.5001	3.3735	3.0784	2.5005		1.2205	1.3673	2.1179	3.3325	2.4767	4.2894	3.8474	4.1153	2.9074	2.6634	1.9496
O7	2.4466	2.8806	3.9232	3.9683	3.6191	1.2205		2.2853	2.9071	3.6535	2.3657	4.8863	4.1495	5.0501	3.6688	3.8754	2.3991
O8	2.3703	3.6214	4.1359	3.3158	2.6645	1.3673	2.2853		2.8727	4.4728	3.7553	5.0277	4.6309	4.1657	2.9628	2.2959	0.9891
H9	1.0999	2.2004	3.3286	3.3005	2.1208	2.1179	2.9071	2.8727		2.3462	2.8071	3.7699	4.2206	4.1405	3.8098	2.5556	3.7099
H10	2.1748	1.0928	2.1994	3.2477	2.9795	3.3325	3.6535	4.4728	2.3462		1.7739	2.3287	2.9015	4.0185	3.9223	3.9255	5.2564
H11	2.1720	1.0931	2.2243	3.1557	3.2368	2.4767	2.3657	3.7553	2.8071	1.7739		2.9972	2.4010	4.1618	3.3109	4.0392	4.3062
H12	3.1176	2.1892	1.0936	2.1722	2.8248	4.2894	4.8863	5.0277	3.7699	2.3287	2.9972		1.7763	2.4008	3.0416	3.7923	5.8720
H13	3.2753	2.2148	1.0933	2.1947	3.2875	3.8474	4.1495	4.6309	4.2206	2.9015	2.4010	1.7763		2.7596	2.3811	4.1352	5.2637
H14	3.3057	3.3877	2.2089	1.0944	2.1293	4.1153	5.0501	4.1657	4.1405	4.0185	4.1618	2.4008	2.7596		1.7846	2.5562	4.9802
H15	2.7511	2.9395	2.1767	1.1063	2.1627	2.9074	3.6688	2.9628	3.8098	3.9223	3.3109	3.0416	2.3811	1.7846		2.4730	3.5922
H16	2.0859	3.2991	3.2912	2.1114	1.0209	2.6634	3.8754	2.2959	2.5556	3.9255	4.0392	3.7923	4.1352	2.5562	2.4730		3.2360
H17	3.2495	4.3738	4.9140	4.1363	3.6358	1.9496	2.3991	0.9891	3.7099	5.2564	4.3062	5.8720	5.2637	4.9802	3.5922	3.2360

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.629	C1	C2	H10	110.056
C1	C2	H11	109.814	C1	N5	C4	105.827
C1	N5	H16	112.994	C1	C6	O7	125.924
C1	C6	O8	110.129	C2	C1	N5	104.681
C2	C1	C6	109.331	C2	C1	H9	111.658
C2	C3	C4	104.564	C2	C3	H12	110.066
C2	C3	H13	112.113	C3	C2	H10	110.914
C3	C2	H11	112.893	C3	C4	N5	102.340
C3	C4	H14	112.698	C3	C4	H15	109.430
C4	C3	H12	109.810	C4	C3	H13	111.614
C4	N5	H16	114.238	N5	C1	C6	113.754
N5	C1	H9	110.858	N5	C4	H14	110.997
N5	C4	H15	112.984	C6	C1	H9	106.649
C6	O8	H17	110.641	O7	C6	O8	123.943
H10	C2	H11	108.487	H12	C3	H13	108.626
H14	C4	H15	108.373

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	C	-0.414
3	C	-0.427
4	C	-0.284
5	N	-0.562
6	C	0.667
7	O	-0.489
8	O	-0.577
9	H	0.268
10	H	0.233
11	H	0.247
12	H	0.235
13	H	0.219
14	H	0.227
15	H	0.196
16	H	0.302
17	H	0.381

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

	x	y	z	Total
	-0.452	-1.192	-0.553	1.390
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.051	5.839	-1.261
y	5.839	-49.402	3.390
z	-1.261	3.390	-46.783

Traceless
	x	y	z
x	3.042	5.839	-1.261
y	5.839	-3.486	3.390
z	-1.261	3.390	0.444

Polar
3z²-r²	0.888
x²-y²	4.351
xy	5.839
xz	-1.261
yz	3.390

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

	x	y	z
x	8.858	0.101	0.179
y	0.101	8.629	0.174
z	0.179	0.174	7.143

<r²> (average value of r²) Å²

<r²>	250.976
(<r²>)^1/2	15.842

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HSEh1PBE/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)