CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-400.214988
Energy at 298.15K	-400.227506
HF Energy	-398.866812
Nuclear repulsion energy	398.941766

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 QCISD/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3847	3670	66.80
2	A	3587	3423	4.59
3	A	3162	3017	18.66
4	A	3133	2989	22.25
5	A	3112	2969	29.65
6	A	3105	2962	35.83
7	A	3085	2943	24.97
8	A	3073	2932	18.04
9	A	2984	2847	66.70
10	A	1853	1768	225.04
11	A	1555	1484	0.50
12	A	1535	1464	5.71
13	A	1511	1442	0.29
14	A	1477	1409	19.50
15	A	1409	1344	20.35
16	A	1399	1334	7.54
17	A	1351	1289	9.44
18	A	1346	1285	3.96
19	A	1340	1278	1.90
20	A	1288	1229	8.62
21	A	1274	1216	2.42
22	A	1244	1186	12.65
23	A	1228	1172	11.61
24	A	1197	1142	242.18
25	A	1164	1111	11.93
26	A	1122	1071	1.97
27	A	1098	1048	6.60
28	A	1015	968	5.48
29	A	983	938	10.12
30	A	949	906	8.48
31	A	932	889	24.63
32	A	921	878	46.87
33	A	861	822	8.74
34	A	790	754	13.48
35	A	768	733	29.22
36	A	681	649	76.99
37	A	633	604	56.08
38	A	599	572	27.63
39	A	518	494	16.42
40	A	502	479	27.00
41	A	366	350	2.21
42	A	269	257	2.33
43	A	175	167	0.59
44	A	49	47	0.50
45	A	31	29	0.96

Unscaled Zero Point Vibrational Energy (zpe) 32259.4 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 30778.7 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 QCISD/6-311G**

A	B	C
0.11571	0.05902	0.04793

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

Geometric Data calculated at QCISD/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.151	0.809
C2	0.922	1.255	0.333
C3	2.002	0.495	-0.485
C4	1.463	-0.943	-0.572
N5	0.727	-1.075	0.687
C6	-1.354	0.176	-0.002
O7	-1.896	1.168	-0.418
O8	-1.858	-1.067	-0.162
H9	-0.357	0.306	1.853
H10	1.364	1.766	1.193
H11	0.389	2.001	-0.263
H12	2.959	0.501	0.047
H13	2.159	0.935	-1.475
H14	2.258	-1.693	-0.637
H15	0.816	-1.052	-1.462
H16	0.139	-1.899	0.712
H17	-2.688	-0.954	-0.636

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5463	2.4504	2.3226	1.4575	1.5358	2.4384	2.3863	1.0987	2.1801	2.1821	3.1236	3.2729	3.2894	2.7128	2.0611	3.2048
C2	1.5463		1.5537	2.4382	2.3658	2.5409	2.9170	3.6558	2.2018	1.0938	1.0926	2.1906	2.2135	3.3792	2.9258	3.2721	4.3422
C3	2.4504	1.5537		1.5382	2.3377	3.4052	3.9559	4.1764	3.3267	2.2001	2.2178	1.0948	1.0947	2.2080	2.1810	3.2610	4.9114
C4	2.3226	2.4382	1.5382		1.4643	3.0837	3.9699	3.3483	3.2792	3.2350	3.1486	2.1698	2.1974	1.0952	1.1061	2.0772	4.1517
N5	1.4575	2.3658	2.3377	1.4643		2.5244	3.6243	2.7212	2.1081	2.9552	3.2371	2.8064	3.2814	2.1160	2.1517	1.0125	3.6652
C6	1.5358	2.5409	3.4052	3.0837	2.5244		1.2046	1.3505	2.1097	3.3677	2.5365	4.3250	3.8838	4.1160	2.8891	2.6536	1.8599
O7	2.4384	2.9170	3.9559	3.9699	3.6243	1.2046		2.2501	2.8747	3.6844	2.4362	4.9219	4.1965	5.0487	3.6570	3.8499	2.2760
O8	2.3863	3.6558	4.1764	3.3483	2.7212	1.3505	2.2501		2.8626	4.4987	3.8036	5.0699	4.6764	4.1906	2.9733	2.3327	0.9630
H9	1.0987	2.2018	3.3267	3.2792	2.1081	2.1097	2.8747	2.8626		2.3507	2.8111	3.7809	4.2189	4.1274	3.7699	2.5319	3.6352
H10	2.1801	1.0938	2.2001	3.2350	2.9552	3.3677	3.6844	4.4987	2.3507		1.7680	2.3362	2.9055	4.0141	3.9111	3.8938	5.2117
H11	2.1821	1.0926	2.2178	3.1486	3.2371	2.5365	2.4362	3.8036	2.8111	1.7680		2.9912	2.3951	4.1565	3.3079	4.0271	4.2823
H12	3.1236	2.1906	1.0948	2.1698	2.8064	4.3250	4.9219	5.0699	3.7809	2.3362	2.9912		1.7731	2.4029	3.0473	3.7625	5.8716
H13	3.2729	2.2135	1.0947	2.1974	3.2814	3.8838	4.1965	4.6764	4.2189	2.9055	2.3951	1.7731		2.7607	2.3992	4.1104	5.2698
H14	3.2894	3.3792	2.2080	1.0952	2.1160	4.1160	5.0487	4.1906	4.1274	4.0141	4.1565	2.4029	2.7607		1.7815	2.5204	5.0017
H15	2.7128	2.9258	2.1810	1.1061	2.1517	2.8891	3.6570	2.9733	3.7699	3.9111	3.3079	3.0473	2.3992	1.7815		2.4293	3.6017
H16	2.0611	3.2721	3.2610	2.0772	1.0125	2.6536	3.8499	2.3327	2.5319	3.8938	4.0271	3.7625	4.1104	2.5204	2.4293		3.2713
H17	3.2048	4.3422	4.9114	4.1517	3.6652	1.8599	2.2760	0.9630	3.6352	5.2117	4.2823	5.8716	5.2698	5.0017	3.6017	3.2713

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.455	C1	C2	H10	110.144
C1	C2	H11	110.378	C1	N5	C4	105.293
C1	N5	H16	111.855	C1	C6	O7	125.255
C1	C6	O8	111.378	C2	C1	N5	103.880
C2	C1	C6	111.057	C2	C1	H9	111.573
C2	C3	C4	104.106	C2	C3	H12	110.411
C2	C3	H13	112.240	C3	C2	H10	111.220
C3	C2	H11	112.715	C3	C4	N5	102.235
C3	C4	H14	112.881	C3	C4	H15	110.058
C4	C3	H12	109.848	C4	C3	H13	112.052
C4	N5	H16	112.720	N5	C1	C6	114.967
N5	C1	H9	110.329	N5	C4	H14	110.700
N5	C4	H15	112.930	C6	C1	H9	105.201
C6	O8	H17	105.794	O7	C6	O8	123.331
H10	C2	H11	107.922	H12	C3	H13	108.159
H14	C4	H15	108.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: QCISD/6-311G**

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: QCISD/6-311G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)