CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-399.703537
Energy at 298.15K	-399.716281
HF Energy	-398.762457
Nuclear repulsion energy	400.568905

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3919	3620	104.19
2	A	3721	3437	8.74
3	A	3290	3039	16.20
4	A	3260	3011	22.20
5	A	3241	2994	30.86
6	A	3234	2988	34.56
7	A	3213	2968	21.97
8	A	3191	2947	17.99
9	A	3111	2874	66.18
10	A	1975	1824	283.94
11	A	1642	1517	0.97
12	A	1622	1499	4.61
13	A	1599	1477	0.34
14	A	1560	1441	30.21
15	A	1486	1373	33.07
16	A	1473	1360	9.56
17	A	1431	1322	5.83
18	A	1422	1314	25.58
19	A	1418	1310	4.53
20	A	1360	1256	13.44
21	A	1342	1240	0.42
22	A	1314	1214	13.95
23	A	1291	1193	32.44
24	A	1271	1174	238.49
25	A	1234	1139	13.90
26	A	1187	1097	1.25
27	A	1152	1064	5.71
28	A	1062	981	5.19
29	A	1034	955	11.71
30	A	998	922	8.10
31	A	975	900	10.06
32	A	956	883	67.15
33	A	907	838	22.73
34	A	833	769	4.29
35	A	806	744	41.58
36	A	717	662	110.69
37	A	662	611	67.87
38	A	628	580	22.11
39	A	540	499	16.42
40	A	530	489	33.56
41	A	377	348	2.17
42	A	280	258	3.28
43	A	185	171	0.60
44	A	49	45	0.23
45	A	38	35	1.84

Unscaled Zero Point Vibrational Energy (zpe) 33766.7 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 31190.3 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 CID/6-31G*

A	B	C
0.11988	0.05845	0.04725

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.153	0.800
C2	0.917	1.248	0.324
C3	1.994	0.491	-0.477
C4	1.464	-0.938	-0.564
N5	0.720	-1.065	0.679
C6	-1.344	0.174	-0.002
O7	-1.890	1.157	-0.414
O8	-1.855	-1.056	-0.159
H9	-0.354	0.306	1.836
H10	1.350	1.757	1.179
H11	0.391	1.988	-0.269
H12	2.939	0.501	0.057
H13	2.161	0.925	-1.459
H14	2.255	-1.682	-0.612
H15	0.834	-1.059	-1.453
H16	0.140	-1.888	0.707
H17	-2.688	-0.959	-0.633

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5351	2.4334	2.3112	1.4462	1.5225	2.4228	2.3750	1.0904	2.1619	2.1680	3.0992	3.2533	3.2664	2.7064	2.0518	3.2015
C2	1.5351		1.5418	2.4220	2.3481	2.5235	2.9039	3.6358	2.1875	1.0849	1.0839	2.1727	2.1984	3.3539	2.9130	3.2525	4.3330
C3	2.4334	1.5418		1.5265	2.3198	3.3865	3.9420	4.1602	3.3014	2.1820	2.2030	1.0859	1.0861	2.1923	2.1677	3.2400	4.9037
C4	2.3112	2.4220	1.5265		1.4538	3.0717	3.9579	3.3454	3.2574	3.2114	3.1301	2.1524	2.1815	1.0864	1.0962	2.0664	4.1525
N5	1.4462	2.3481	2.3198	1.4538		2.5012	3.5981	2.7074	2.0910	2.9347	3.2133	2.7867	3.2570	2.0979	2.1344	1.0067	3.6527
C6	1.5225	2.5235	3.3865	3.0717	2.5012		1.1982	1.3408	2.0911	3.3401	2.5243	4.2959	3.8694	4.0942	2.8926	2.6367	1.8674
O7	2.4228	2.9039	3.9420	3.9579	3.5981	1.1982		2.2277	2.8540	3.6602	2.4328	4.8969	4.1908	5.0278	3.6624	3.8274	2.2715
O8	2.3750	3.6358	4.1602	3.3454	2.7074	1.3408	2.2277		2.8434	4.4690	3.7842	5.0451	4.6628	4.1812	2.9837	2.3282	0.9631
H9	1.0904	2.1875	3.3014	3.2574	2.0910	2.0911	2.8540	2.8434		2.3327	2.7950	3.7481	4.1909	4.0924	3.7534	2.5158	3.6245
H10	2.1619	1.0849	2.1820	3.2114	2.9347	3.3401	3.6602	4.4690	2.3327		1.7510	2.3155	2.8820	3.9813	3.8885	3.8691	5.1923
H11	2.1680	1.0839	2.2030	3.1301	3.2133	2.5243	2.4328	3.7842	2.7950	1.7510		2.9678	2.3828	4.1297	3.2985	4.0040	4.2773
H12	3.0992	2.1727	1.0859	2.1524	2.7867	4.2959	4.8969	5.0451	3.7481	2.3155	2.9678		1.7558	2.3837	3.0241	3.7369	5.8541
H13	3.2533	2.1984	1.0861	2.1815	3.2570	3.8694	4.1908	4.6628	4.1909	2.8820	2.3828	1.7558		2.7427	2.3872	4.0851	5.2674
H14	3.2664	3.3539	2.1923	1.0864	2.0979	4.0942	5.0278	4.1812	4.0924	3.9813	4.1297	2.3837	2.7427		1.7641	2.5007	4.9949
H15	2.7064	2.9130	2.1677	1.0962	2.1344	2.8926	3.6624	2.9837	3.7534	3.8885	3.2985	3.0241	2.3872	1.7641		2.4151	3.6174
H16	2.0518	3.2525	3.2400	2.0664	1.0067	2.6367	3.8274	2.3282	2.5158	3.8691	4.0040	3.7369	4.0851	2.5007	2.4151		3.2639
H17	3.2015	4.3330	4.9037	4.1525	3.6527	1.8674	2.2715	0.9631	3.6245	5.1923	4.2773	5.8541	5.2674	4.9949	3.6174	3.2639

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.537	C1	C2	H10	110.015
C1	C2	H11	110.565	C1	N5	C4	105.678
C1	N5	H16	112.305	C1	C6	O7	125.451
C1	C6	O8	111.934	C2	C1	N5	103.885
C2	C1	C6	111.243	C2	C1	H9	111.739
C2	C3	C4	104.251	C2	C3	H12	110.351
C2	C3	H13	112.401	C3	C2	H10	111.143
C3	C2	H11	112.909	C3	C4	N5	102.198
C3	C4	H14	112.998	C3	C4	H15	110.409
C4	C3	H12	109.812	C4	C3	H13	112.133
C4	N5	H16	112.983	N5	C1	C6	114.790
N5	C1	H9	110.248	N5	C4	H14	110.523
N5	C4	H15	112.899	C6	C1	H9	105.114
C6	O8	H17	107.156	O7	C6	O8	122.563
H10	C2	H11	107.674	H12	C3	H13	107.881
H14	C4	H15	107.850

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)