CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31+G**

	hartrees
Energy at 0K	-400.796548
Energy at 298.15K	-400.808964
HF Energy	-400.377588
Nuclear repulsion energy	397.045858

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 B2PLYP=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3589	74.88
2	A	3592	3416	8.06
3	A	3181	3025	17.97
4	A	3155	3000	15.45
5	A	3134	2980	31.03
6	A	3126	2973	35.33
7	A	3106	2954	24.52
8	A	3080	2929	17.61
9	A	2987	2841	79.61
10	A	1798	1710	256.37
11	A	1553	1477	0.31
12	A	1536	1461	6.61
13	A	1516	1441	0.80
14	A	1463	1391	21.47
15	A	1386	1318	11.23
16	A	1371	1304	13.46
17	A	1349	1283	2.25
18	A	1337	1271	5.53
19	A	1326	1261	27.62
20	A	1271	1208	1.96
21	A	1263	1201	2.63
22	A	1230	1169	13.83
23	A	1217	1157	1.76
24	A	1162	1105	165.31
25	A	1152	1095	97.10
26	A	1122	1067	7.50
27	A	1087	1034	10.23
28	A	1003	954	5.22
29	A	970	923	10.50
30	A	940	894	3.15
31	A	922	877	3.64
32	A	894	850	60.93
33	A	852	810	26.72
34	A	787	748	3.43
35	A	750	713	40.39
36	A	673	640	95.03
37	A	626	596	62.10
38	A	595	566	22.09
39	A	504	479	22.30
40	A	499	475	25.11
41	A	355	338	2.46
42	A	262	249	2.61
43	A	181	172	0.36
44	A	51	49	0.22
45	A	30	29	2.16

Unscaled Zero Point Vibrational Energy (zpe) 32082.3 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 30510.3 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 B2PLYP=FULL/6-31+G**

A	B	C
0.11850	0.05722	0.04614

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

Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.145	0.798
C2	0.916	1.254	0.330
C3	2.015	0.506	-0.471
C4	1.501	-0.937	-0.567
N5	0.733	-1.078	0.672
C6	-1.363	0.172	-0.003
O7	-1.914	1.172	-0.413
O8	-1.882	-1.071	-0.162
H9	-0.359	0.291	1.840
H10	1.340	1.767	1.193
H11	0.386	1.995	-0.268
H12	2.961	0.527	0.072
H13	2.184	0.947	-1.455
H14	2.303	-1.676	-0.606
H15	0.881	-1.062	-1.470
H16	0.162	-1.914	0.701
H17	-2.725	-0.980	-0.631

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5455	2.4528	2.3334	1.4578	1.5369	2.4472	2.3973	1.0959	2.1743	2.1795	3.1229	3.2742	3.2916	2.7338	2.0725	3.2334
C2	1.5455		1.5521	2.4389	2.3639	2.5453	2.9271	3.6712	2.1988	1.0898	1.0892	2.1857	2.2108	3.3744	2.9338	3.2784	4.3792
C3	2.4528	1.5521		1.5353	2.3368	3.4270	3.9857	4.2155	3.3202	2.1942	2.2163	1.0909	1.0909	2.2053	2.1780	3.2662	4.9707
C4	2.3334	2.4389	1.5353		1.4643	3.1225	4.0169	3.4094	3.2800	3.2305	3.1509	2.1639	2.1919	1.0915	1.1027	2.0866	4.2271
N5	1.4578	2.3639	2.3368	1.4643		2.5314	3.6389	2.7440	2.1042	2.9554	3.2312	2.8106	3.2753	2.1117	2.1474	1.0133	3.6966
C6	1.5369	2.5453	3.4270	3.1225	2.5314		1.2134	1.3558	2.1028	3.3593	2.5399	4.3394	3.9104	4.1497	2.9516	2.6783	1.8911
O7	2.4472	2.9271	3.9857	4.0169	3.6389	1.2134		2.2575	2.8760	3.6770	2.4466	4.9415	4.2347	5.0928	3.7317	3.8829	2.3105
O8	2.3973	3.6712	4.2155	3.4094	2.7440	1.3558	2.2575		2.8605	4.5024	3.8145	5.1049	4.7196	4.2519	3.0573	2.3732	0.9698
H9	1.0959	2.1988	3.3202	3.2800	2.1042	2.1028	2.8760	2.8605		2.3421	2.8107	3.7685	4.2135	4.1157	3.7851	2.5363	3.6504
H10	2.1743	1.0898	2.1942	3.2305	2.9554	3.3593	3.6770	4.5024	2.3421		1.7593	2.3287	2.8976	4.0026	3.9125	3.8970	5.2349
H11	2.1795	1.0892	2.2163	3.1509	3.2312	2.5399	2.4466	3.8145	2.8107	1.7593		2.9838	2.3963	4.1551	3.3219	4.0334	4.3196
H12	3.1229	2.1857	1.0909	2.1639	2.8106	4.3394	4.9415	5.1049	3.7685	2.3287	2.9838		1.7640	2.3965	3.0377	3.7668	5.9245
H13	3.2742	2.2108	1.0909	2.1919	3.2753	3.9104	4.2347	4.7196	4.2135	2.8976	2.3963	1.7640		2.7591	2.3942	4.1136	5.3379
H14	3.2916	3.3744	2.2053	1.0915	2.1117	4.1497	5.0928	4.2519	4.1157	4.0026	4.1551	2.3965	2.7591		1.7736	2.5200	5.0768
H15	2.7338	2.9338	2.1780	1.1027	2.1474	2.9516	3.7317	3.0573	3.7851	3.9125	3.3219	3.0377	2.3942	1.7736		2.4407	3.7040
H16	2.0725	3.2784	3.2662	2.0866	1.0133	2.6783	3.8829	2.3732	2.5363	3.8970	4.0334	3.7668	4.1136	2.5200	2.4407		3.3143
H17	3.2334	4.3792	4.9707	4.2271	3.6966	1.8911	2.3105	0.9698	3.6504	5.2349	4.3196	5.9245	5.3379	5.0768	3.7040	3.3143

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.716	C1	C2	H10	109.989
C1	C2	H11	110.428	C1	N5	C4	105.985
C1	N5	H16	112.765	C1	C6	O7	125.289
C1	C6	O8	111.785	C2	C1	N5	103.796
C2	C1	C6	111.333	C2	C1	H9	111.568
C2	C3	C4	104.359	C2	C3	H12	110.363
C2	C3	H13	112.364	C3	C2	H10	111.109
C3	C2	H11	112.916	C3	C4	N5	102.318
C3	C4	H14	113.100	C3	C4	H15	110.220
C4	C3	H12	109.804	C4	C3	H13	112.042
C4	N5	H16	113.492	N5	C1	C6	115.385
N5	C1	H9	110.164	N5	C4	H14	110.584
N5	C4	H15	112.795	C6	C1	H9	104.772
C6	O8	H17	107.652	O7	C6	O8	122.873
H10	C2	H11	107.682	H12	C3	H13	107.899
H14	C4	H15	107.863

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP=FULL/6-31+G**

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: B2PLYP=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)