CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-400.078313
Energy at 298.15K	-400.090915
HF Energy	-398.797328
Nuclear repulsion energy	397.965725

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 MP3=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3856	3625	77.50
2	A	3605	3390	6.43
3	A	3201	3010	17.77
4	A	3176	2987	13.62
5	A	3155	2967	32.73
6	A	3144	2956	32.28
7	A	3123	2936	20.28
8	A	3105	2919	18.57
9	A	3014	2834	65.50
10	A	1924	1809	247.71
11	A	1535	1443	0.84
12	A	1515	1424	4.13
13	A	1491	1402	1.68
14	A	1477	1388	23.93
15	A	1421	1336	33.67
16	A	1394	1311	6.08
17	A	1352	1272	12.87
18	A	1345	1265	3.18
19	A	1329	1250	2.30
20	A	1284	1207	19.13
21	A	1264	1189	1.62
22	A	1240	1166	23.88
23	A	1229	1155	137.27
24	A	1211	1139	99.34
25	A	1173	1103	10.00
26	A	1120	1053	2.04
27	A	1098	1033	3.48
28	A	1022	961	3.51
29	A	991	932	9.83
30	A	952	895	6.82
31	A	940	884	30.27
32	A	927	872	35.46
33	A	865	813	15.48
34	A	797	750	2.29
35	A	773	726	36.23
36	A	683	642	86.23
37	A	631	593	57.00
38	A	601	565	12.10
39	A	521	490	15.23
40	A	513	482	28.86
41	A	369	347	1.80
42	A	273	257	2.83
43	A	190	178	0.33
44	A	57	54	0.11
45	A	41	38	1.46

Unscaled Zero Point Vibrational Energy (zpe) 32462.0 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 30524.0 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 MP3=FULL/cc-pVDZ

A	B	C
0.11798	0.05797	0.04683

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.150	0.809
C2	0.921	1.257	0.333
C3	2.005	0.495	-0.484
C4	1.463	-0.945	-0.573
N5	0.728	-1.077	0.688
C6	-1.357	0.176	0.002
O7	-1.893	1.168	-0.421
O8	-1.860	-1.065	-0.160
H9	-0.360	0.304	1.859
H10	1.365	1.773	1.197
H11	0.383	2.006	-0.266
H12	2.966	0.500	0.053
H13	2.168	0.937	-1.479
H14	2.262	-1.700	-0.637
H15	0.815	-1.056	-1.471
H16	0.133	-1.901	0.706
H17	-2.689	-0.950	-0.644

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5485	2.4527	2.3239	1.4583	1.5359	2.4376	2.3857	1.1049	2.1877	2.1881	3.1296	3.2830	3.2962	2.7210	2.0624	3.2067
C2	1.5485		1.5561	2.4418	2.3686	2.5438	2.9147	3.6571	2.2088	1.1000	1.0993	2.1981	2.2220	3.3889	2.9349	3.2767	4.3431
C3	2.4527	1.5561		1.5409	2.3392	3.4118	3.9554	4.1804	3.3338	2.2068	2.2272	1.1012	1.1009	2.2155	2.1892	3.2648	4.9136
C4	2.3239	2.4418	1.5409		1.4649	3.0887	3.9680	3.3507	3.2855	3.2448	3.1572	2.1770	2.2048	1.1014	1.1125	2.0779	4.1524
N5	1.4583	2.3686	2.3392	1.4649		2.5272	3.6241	2.7235	2.1122	2.9637	3.2450	2.8102	3.2898	2.1205	2.1602	1.0167	3.6694
C6	1.5359	2.5438	3.4118	3.0887	2.5272		1.2039	1.3491	2.1118	3.3743	2.5396	4.3356	3.8988	4.1263	2.8996	2.6520	1.8600
O7	2.4376	2.9147	3.9554	3.9680	3.6241	1.2039		2.2484	2.8803	3.6871	2.4302	4.9271	4.2025	5.0528	3.6578	3.8464	2.2737
O8	2.3857	3.6571	4.1804	3.3507	2.7235	1.3491	2.2484		2.8645	4.5051	3.8047	5.0781	4.6879	4.1977	2.9793	2.3290	0.9664
H9	1.1049	2.2088	3.3338	3.2855	2.1122	2.1118	2.8803	2.8645		2.3592	2.8217	3.7891	4.2343	4.1376	3.7838	2.5370	3.6422
H10	2.1877	1.1000	2.2068	3.2448	2.9637	3.3743	3.6871	4.5051	2.3592		1.7773	2.3438	2.9163	4.0291	3.9270	3.9057	5.2188
H11	2.1881	1.0993	2.2272	3.1572	3.2450	2.5396	2.4302	3.8047	2.8217	1.7773		3.0067	2.4081	4.1718	3.3187	4.0340	4.2802
H12	3.1296	2.1981	1.1012	2.1770	2.8102	4.3356	4.9271	5.0781	3.7891	2.3438	3.0067		1.7817	2.4113	3.0607	3.7703	5.8794
H13	3.2830	2.2220	1.1009	2.2048	3.2898	3.8988	4.2025	4.6879	4.2343	2.9163	2.4081	1.7817		2.7703	2.4090	4.1196	5.2775
H14	3.2962	3.3889	2.2155	1.1014	2.1205	4.1263	5.0528	4.1977	4.1376	4.0291	4.1718	2.4113	2.7703		1.7893	2.5248	5.0072
H15	2.7210	2.9349	2.1892	1.1125	2.1602	2.8996	3.6578	2.9793	3.7838	3.9270	3.3187	3.0607	2.4090	1.7893		2.4328	3.6021
H16	2.0624	3.2767	3.2648	2.0779	1.0167	2.6520	3.8464	2.3290	2.5370	3.9057	4.0340	3.7703	4.1196	2.5248	2.4328		3.2701
H17	3.2067	4.3431	4.9136	4.1524	3.6694	1.8600	2.2737	0.9664	3.6422	5.2188	4.2802	5.8794	5.2775	5.0072	3.6021	3.2701

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.378	C1	C2	H10	110.234
C1	C2	H11	110.304	C1	N5	C4	105.312
C1	N5	H16	111.632	C1	C6	O7	125.232
C1	C6	O8	111.408	C2	C1	N5	103.915
C2	C1	C6	111.122	C2	C1	H9	111.604
C2	C3	C4	104.082	C2	C3	H12	110.449
C2	C3	H13	112.368	C3	C2	H10	111.211
C3	C2	H11	112.885	C3	C4	N5	102.167
C3	C4	H14	112.905	C3	C4	H15	110.142
C4	C3	H12	109.846	C4	C3	H13	112.071
C4	N5	H16	112.455	N5	C1	C6	115.118
N5	C1	H9	110.224	N5	C4	H14	110.644
N5	C4	H15	113.174	C6	C1	H9	105.029
C6	O8	H17	105.698	O7	C6	O8	123.349
H10	C2	H11	107.826	H12	C3	H13	108.007
H14	C4	H15	107.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP3=FULL/cc-pVDZ

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: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)