CCCBDB calculation results Page

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

Energy calculated at G2

	hartrees
Energy at 0K	-400.499408
Energy at 298.15K	-400.490712
HF Energy	-398.763180
Nuclear repulsion energy	399.826917

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4052	3818	123.65
2	A	3805	3585	8.82
3	A	3317	3126	22.96
4	A	3279	3090	43.43
5	A	3266	3077	28.80
6	A	3262	3074	59.80
7	A	3237	3050	30.90
8	A	3221	3035	24.17
9	A	3136	2955	82.66
10	A	2025	1908	341.32
11	A	1683	1586	2.00
12	A	1662	1566	2.47
13	A	1638	1543	0.39
14	A	1611	1518	29.85
15	A	1526	1438	26.06
16	A	1515	1427	16.68
17	A	1474	1389	3.39
18	A	1463	1378	27.73
19	A	1458	1374	12.63
20	A	1397	1316	16.64
21	A	1378	1298	0.43
22	A	1348	1270	14.06
23	A	1325	1248	68.04
24	A	1311	1235	225.84
25	A	1255	1183	17.20
26	A	1217	1147	1.61
27	A	1162	1095	7.47
28	A	1072	1010	6.62
29	A	1045	984	12.98
30	A	1007	949	7.05
31	A	978	922	18.67
32	A	962	906	48.55
33	A	924	870	36.11
34	A	849	800	3.56
35	A	819	771	46.79
36	A	729	687	102.20
37	A	675	636	89.37
38	A	639	602	20.30
39	A	550	518	16.30
40	A	537	506	34.24
41	A	378	356	2.22
42	A	282	266	3.74
43	A	185	174	0.56
44	A	44	41	0.19
45	A	35	33	2.25

Unscaled Zero Point Vibrational Energy (zpe) 34366.0 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 32379.7 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 MP2=FULL/6-31G*

A	B	C
0.11680	0.05907	0.04778

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	0.149	0.810
C2	0.913	1.250	0.333
C3	1.988	0.498	-0.484
C4	1.455	-0.933	-0.576
N5	0.731	-1.071	0.684
C6	-1.343	0.175	-0.001
O7	-1.897	1.174	-0.417
O8	-1.839	-1.078	-0.159
H9	-0.350	0.299	1.856
H10	1.352	1.762	1.192
H11	0.374	1.993	-0.259
H12	2.944	0.505	0.044
H13	2.143	0.941	-1.471
H14	2.252	-1.681	-0.642
H15	0.811	-1.045	-1.466
H16	0.144	-1.901	0.712
H17	-2.681	-0.979	-0.644

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5372	2.4372	2.3143	1.4532	1.5284	2.4444	2.3779	1.0989	2.1694	2.1727	3.1091	3.2606	3.2781	2.7103	2.0619	3.2127
C2	1.5372		1.5455	2.4269	2.3543	2.5216	2.9094	3.6382	2.1956	1.0920	1.0918	2.1830	2.2052	3.3665	2.9181	3.2659	4.3406
C3	2.4372	1.5455		1.5298	2.3243	3.3815	3.9439	4.1516	3.3137	2.1933	2.2113	1.0926	1.0930	2.2003	2.1751	3.2532	4.8995
C4	2.3143	2.4269	1.5298		1.4602	3.0647	3.9630	3.3243	3.2706	3.2255	3.1360	2.1612	2.1879	1.0939	1.1044	2.0774	4.1374
N5	1.4532	2.3543	2.3243	1.4602		2.5147	3.6275	2.7055	2.1021	2.9441	3.2253	2.7907	3.2686	2.1074	2.1519	1.0175	3.6630
C6	1.5284	2.5216	3.3815	3.0647	2.5147		1.2159	1.3564	2.1094	3.3476	2.5148	4.3005	3.8609	4.0959	2.8767	2.6513	1.8800
O7	2.4444	2.9094	3.9439	3.9630	3.6275	1.2159		2.2671	2.8856	3.6730	2.4200	4.9091	4.1823	5.0409	3.6546	3.8596	2.3023
O8	2.3779	3.6382	4.1516	3.3243	2.7055	1.3564	2.2671		2.8590	4.4804	3.7870	5.0428	4.6541	4.1632	2.9552	2.3175	0.9765
H9	1.0989	2.1956	3.3137	3.2706	2.1021	2.1094	2.8856	2.8590		2.3408	2.8051	3.7653	4.2069	4.1143	3.7672	2.5287	3.6494
H10	2.1694	1.0920	2.1933	3.2255	2.9441	3.3476	3.6730	4.4804	2.3408		1.7643	2.3309	2.8964	4.0033	3.9036	3.8871	5.2105
H11	2.1727	1.0918	2.2113	3.1360	3.2253	2.5148	2.4200	3.7870	2.8051	1.7643		2.9851	2.3886	4.1435	3.2983	4.0200	4.2800
H12	3.1091	2.1830	1.0926	2.1612	2.7907	4.3005	4.9091	5.0428	3.7653	2.3309	2.9851		1.7682	2.3934	3.0391	3.7516	5.8584
H13	3.2606	2.2052	1.0930	2.1879	3.2686	3.8609	4.1823	4.6541	4.2069	2.8964	2.3886	1.7682		2.7520	2.3919	4.1035	5.2581
H14	3.2781	3.3665	2.2003	1.0939	2.1074	4.0959	5.0409	4.1632	4.1143	4.0033	4.1435	2.3934	2.7520		1.7776	2.5141	4.9823
H15	2.7103	2.9181	2.1751	1.1044	2.1519	2.8767	3.6546	2.9552	3.7672	3.9036	3.2983	3.0391	2.3919	1.7776		2.4332	3.5879
H16	2.0619	3.2659	3.2532	2.0774	1.0175	2.6513	3.8596	2.3175	2.5287	3.8871	4.0200	3.7516	4.1035	2.5141	2.4332		3.2667
H17	3.2127	4.3406	4.8995	4.1374	3.6630	1.8800	2.3023	0.9765	3.6494	5.2105	4.2800	5.8584	5.2581	4.9823	3.5879	3.2667

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.627	C1	C2	H10	110.003
C1	C2	H11	110.887	C1	N5	C4	106.438
C1	N5	H16	112.884	C1	C6	O7	125.383
C1	C6	O8	112.700	C2	C1	N5	103.905
C2	C1	C6	111.895	C2	C1	H9	111.620
C2	C3	C4	104.317	C2	C3	H12	110.289
C2	C3	H13	112.481	C3	C2	H10	110.919
C3	C2	H11	112.882	C3	C4	N5	102.466
C3	C4	H14	113.070	C3	C4	H15	110.491
C4	C3	H12	109.798	C4	C3	H13	112.193
C4	N5	H16	113.425	N5	C1	C6	114.968
N5	C1	H9	110.109	N5	C4	H14	110.596
N5	C4	H15	112.562	C6	C1	H9	104.528
C6	O8	H17	107.997	O7	C6	O8	121.839
H10	C2	H11	107.536	H12	C3	H13	107.755
H14	C4	H15	107.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: G2

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: G2

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)