CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-400.514719
Energy at 298.15K	-400.506178
HF Energy	-398.759187
Nuclear repulsion energy	399.574714

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4061	4061	105.90
2	A	3815	3815	8.35
3	A	3306	3306	24.86
4	A	3268	3268	37.33
5	A	3253	3253	27.69
6	A	3249	3249	66.24
7	A	3223	3223	30.65
8	A	3208	3208	24.32
9	A	3122	3122	84.16
10	A	2022	2022	359.65
11	A	1672	1672	1.94
12	A	1652	1652	2.43
13	A	1628	1628	1.40
14	A	1609	1609	30.30
15	A	1517	1517	27.45
16	A	1507	1507	13.84
17	A	1463	1463	6.63
18	A	1454	1454	24.78
19	A	1447	1447	4.33
20	A	1392	1392	20.65
21	A	1369	1369	1.34
22	A	1341	1341	16.65
23	A	1323	1323	175.85
24	A	1309	1309	128.08
25	A	1251	1251	16.38
26	A	1210	1210	1.42
27	A	1156	1156	7.51
28	A	1069	1069	5.95
29	A	1040	1040	13.96
30	A	1002	1002	7.21
31	A	976	976	20.81
32	A	961	961	46.96
33	A	921	921	40.52
34	A	848	848	2.94
35	A	817	817	48.43
36	A	736	736	123.66
37	A	679	679	79.01
38	A	639	639	16.02
39	A	550	550	16.36
40	A	539	539	33.68
41	A	378	378	2.14
42	A	281	281	3.60
43	A	188	188	0.47
44	A	43	43	0.20
45	A	35	35	2.13

Unscaled Zero Point Vibrational Energy (zpe) 34264.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34264.2 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 CBS-Q

A	B	C
0.11637	0.05883	0.04765

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	0.151	0.787
C2	0.923	1.253	0.321
C3	2.022	0.494	-0.465
C4	1.498	-0.945	-0.554
N5	0.714	-1.071	0.666
C6	-1.361	0.174	-0.005
O7	-1.902	1.145	-0.415
O8	-1.890	-1.038	-0.157
H9	-0.361	0.299	1.821
H10	1.344	1.763	1.181
H11	0.411	1.994	-0.279
H12	2.958	0.511	0.086
H13	2.206	0.925	-1.445
H14	2.291	-1.687	-0.575
H15	0.893	-1.078	-1.457
H16	0.146	-1.891	0.690
H17	-2.715	-0.952	-0.616

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5444	2.4478	2.3248	1.4479	1.5287	2.4182	2.3825	1.0894	2.1701	2.1797	3.1130	3.2688	3.2758	2.7280	2.0535	3.2040
C2	1.5444		1.5497	2.4345	2.3586	2.5472	2.9211	3.6593	2.1930	1.0849	1.0831	2.1788	2.2072	3.3642	2.9322	3.2594	4.3560
C3	2.4478	1.5497		1.5338	2.3318	3.4293	3.9777	4.2122	3.3078	2.1864	2.2095	1.0860	1.0863	2.1998	2.1749	3.2466	4.9548
C4	2.3248	2.4345	1.5338		1.4551	3.1193	3.9934	3.4122	3.2622	3.2200	3.1460	2.1585	2.1894	1.0863	1.0958	2.0665	4.2132
N5	1.4479	2.3586	2.3318	1.4551		2.5113	3.5945	2.7310	2.0895	2.9489	3.2220	2.8061	3.2657	2.0995	2.1307	0.9978	3.6623
C6	1.5287	2.5472	3.4293	3.1193	2.5113		1.1844	1.3313	2.0860	3.3541	2.5550	4.3333	3.9197	4.1390	2.9598	2.6492	1.8640
O7	2.4182	2.9211	3.9777	3.9934	3.5945	1.1844		2.1983	2.8446	3.6693	2.4672	4.9265	4.2408	5.0624	3.7203	3.8249	2.2585
O8	2.3825	3.6593	4.2122	3.4122	2.7310	1.3313	2.1983		2.8356	4.4830	3.8082	5.0950	4.7211	4.2519	3.0718	2.3641	0.9476
H9	1.0894	2.1930	3.3078	3.2622	2.0895	2.0860	2.8446	2.8356		2.3370	2.8079	3.7512	4.2009	4.0890	3.7706	2.5158	3.6120
H10	2.1701	1.0849	2.1864	3.2200	2.9489	3.3541	3.6693	4.4830	2.3370		1.7486	2.3182	2.8879	3.9857	3.9037	3.8769	5.2036
H11	2.1797	1.0831	2.2095	3.1460	3.2220	2.5550	2.4672	3.8082	2.8079	1.7486		2.9703	2.3925	4.1442	3.3256	4.0131	4.3087
H12	3.1130	2.1788	1.0860	2.1585	2.8061	4.3333	4.9265	5.0950	3.7512	2.3182	2.9703		1.7545	2.3896	3.0280	3.7473	5.9002
H13	3.2688	2.2072	1.0863	2.1894	3.2657	3.9197	4.2408	4.7211	4.2009	2.8879	2.3925	1.7545		2.7541	2.3954	4.0906	5.3318
H14	3.2758	3.3642	2.1998	1.0863	2.0995	4.1390	5.0624	4.2519	4.0890	3.9857	4.1442	2.3896	2.7541		1.7618	2.4996	5.0599
H15	2.7280	2.9322	2.1749	1.0958	2.1307	2.9598	3.7203	3.0718	3.7706	3.9037	3.3256	3.0280	2.3954	1.7618		2.4148	3.7067
H16	2.0535	3.2594	3.2466	2.0665	0.9978	2.6492	3.8249	2.3641	2.5158	3.8769	4.0131	3.7473	4.0906	2.4996	2.4148		3.2815
H17	3.2040	4.3560	4.9548	4.2132	3.6623	1.8640	2.2585	0.9476	3.6120	5.2036	4.3087	5.9002	5.3318	5.0599	3.7067	3.2815

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.577	C1	C2	H10	110.011
C1	C2	H11	110.885	C1	N5	C4	106.416
C1	N5	H16	112.913	C1	C6	O7	125.599
C1	C6	O8	112.646	C2	C1	N5	103.991
C2	C1	C6	111.961	C2	C1	H9	111.576
C2	C3	C4	104.283	C2	C3	H12	110.270
C2	C3	H13	112.530	C3	C2	H10	110.940
C3	C2	H11	112.924	C3	C4	N5	102.518
C3	C4	H14	113.090	C3	C4	H15	110.497
C4	C3	H12	109.778	C4	C3	H13	112.234
C4	N5	H16	113.487	N5	C1	C6	115.033
N5	C1	H9	110.074	N5	C4	H14	110.571
N5	C4	H15	112.529	C6	C1	H9	104.389
C6	O8	H17	108.588	O7	C6	O8	121.709
H10	C2	H11	107.518	H12	C3	H13	107.736
H14	C4	H15	107.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)