CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVTZ

	hartrees
Energy at 0K	-401.024394
Energy at 298.15K	-401.036874
HF Energy	-400.496572
Nuclear repulsion energy	398.569593

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3594	72.52
2	A	3571	3414	6.69
3	A	3153	3014	19.28
4	A	3127	2988	13.38
5	A	3111	2974	22.54
6	A	3106	2969	47.15
7	A	3087	2950	18.61
8	A	3056	2921	18.19
9	A	2967	2836	70.55
10	A	1806	1726	232.90
11	A	1543	1475	0.54
12	A	1527	1460	6.44
13	A	1508	1441	1.10
14	A	1460	1395	17.91
15	A	1379	1318	11.95
16	A	1370	1309	9.60
17	A	1345	1285	1.20
18	A	1335	1276	20.48
19	A	1330	1271	3.56
20	A	1270	1213	1.52
21	A	1252	1196	1.73
22	A	1223	1169	11.91
23	A	1215	1161	3.20
24	A	1160	1109	165.61
25	A	1149	1099	87.86
26	A	1117	1068	9.79
27	A	1083	1035	10.82
28	A	1003	959	5.31
29	A	968	925	9.65
30	A	936	895	2.37
31	A	920	880	3.46
32	A	892	852	47.36
33	A	849	811	30.37
34	A	787	752	0.95
35	A	747	714	39.59
36	A	674	645	87.17
37	A	625	598	52.43
38	A	594	568	15.06
39	A	512	490	34.27
40	A	496	474	12.69
41	A	354	339	2.06
42	A	262	251	2.72
43	A	187	179	0.23
44	A	58	56	0.17
45	A	33	32	1.99

Unscaled Zero Point Vibrational Energy (zpe) 31953.5 cm^-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 30541.2 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/cc-pVTZ

A	B	C
0.12019	0.05747	0.04625

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

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.149	0.799
C2	0.910	1.252	0.324
C3	2.001	0.502	-0.477
C4	1.485	-0.935	-0.563
N5	0.732	-1.069	0.680
C6	-1.358	0.171	0.002
O7	-1.905	1.162	-0.409
O8	-1.861	-1.070	-0.167
H9	-0.356	0.303	1.836
H10	1.338	1.768	1.177
H11	0.377	1.984	-0.273
H12	2.945	0.523	0.060
H13	2.165	0.937	-1.459
H14	2.284	-1.671	-0.610
H15	0.859	-1.059	-1.458
H16	0.159	-1.899	0.709
H17	-2.696	-0.970	-0.641

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5390	2.4424	2.3216	1.4530	1.5303	2.4336	2.3857	1.0915	2.1674	2.1680	3.1087	3.2605	3.2786	2.7167	2.0606	3.2123
C2	1.5390		1.5468	2.4292	2.3553	2.5328	2.9105	3.6485	2.1888	1.0853	1.0846	2.1775	2.2027	3.3621	2.9186	3.2624	4.3442
C3	2.4424	1.5468		1.5299	2.3278	3.4086	3.9615	4.1809	3.3081	2.1859	2.2080	1.0865	1.0863	2.1958	2.1686	3.2506	4.9247
C4	2.3216	2.4292	1.5299		1.4596	3.1020	3.9885	3.3715	3.2675	3.2186	3.1358	2.1556	2.1837	1.0872	1.0984	2.0750	4.1813
N5	1.4530	2.3553	2.3278	1.4596		2.5231	3.6219	2.7279	2.0981	2.9438	3.2181	2.7956	3.2638	2.1058	2.1418	1.0089	3.6753
C6	1.5303	2.5328	3.4086	3.1020	2.5231		1.2040	1.3499	2.0935	3.3465	2.5235	4.3173	3.8894	4.1264	2.9256	2.6625	1.8726
O7	2.4336	2.9105	3.9615	3.9885	3.6219	1.2040		2.2450	2.8597	3.6612	2.4288	4.9142	4.2086	5.0603	3.6972	3.8577	2.2851
O8	2.3857	3.6485	4.1809	3.3715	2.7279	1.3499	2.2450		2.8563	4.4828	3.7870	5.0679	4.6797	4.2111	3.0108	2.3531	0.9657
H9	1.0915	2.1888	3.3081	3.2675	2.0981	2.0935	2.8597	2.8563		2.3350	2.7944	3.7548	4.1967	4.1045	3.7655	2.5265	3.6374
H10	2.1674	1.0853	2.1859	3.2186	2.9438	3.3465	3.6612	4.4828	2.3350		1.7534	2.3197	2.8854	3.9898	3.8944	3.8806	5.2037
H11	2.1680	1.0846	2.2080	3.1358	3.2181	2.5235	2.4288	3.7870	2.7944	1.7534		2.9738	2.3878	4.1364	3.3010	4.0113	4.2776
H12	3.1087	2.1775	1.0865	2.1556	2.7956	4.3173	4.9142	5.0679	3.7548	2.3197	2.9738		1.7575	2.3874	3.0259	3.7479	5.8769
H13	3.2605	2.2027	1.0863	2.1837	3.2638	3.8894	4.2086	4.6797	4.1967	2.8854	2.3878	1.7575		2.7450	2.3847	4.0946	5.2845
H14	3.2786	3.3621	2.1958	1.0872	2.1058	4.1264	5.0603	4.2111	4.1045	3.9898	4.1364	2.3874	2.7450		1.7667	2.5111	5.0286
H15	2.7167	2.9186	2.1686	1.0984	2.1418	2.9256	3.6972	3.0108	3.7655	3.8944	3.3010	3.0259	2.3847	1.7667		2.4274	3.6486
H16	2.0606	3.2624	3.2506	2.0750	1.0089	2.6625	3.8577	2.3531	2.5265	3.8806	4.0113	3.7479	4.0946	2.5111	2.4274		3.2926
H17	3.2123	4.3442	4.9247	4.1813	3.6753	1.8726	2.2851	0.9657	3.6374	5.2037	4.2776	5.8769	5.2845	5.0286	3.6486	3.2926

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.647	C1	C2	H10	110.156
C1	C2	H11	110.245	C1	N5	C4	105.705
C1	N5	H16	112.394	C1	C6	O7	125.326
C1	C6	O8	111.697	C2	C1	N5	103.813
C2	C1	C6	111.219	C2	C1	H9	111.496
C2	C3	C4	104.286	C2	C3	H12	110.344
C2	C3	H13	112.372	C3	C2	H10	111.077
C3	C2	H11	112.905	C3	C4	N5	102.252
C3	C4	H14	112.991	C3	C4	H15	110.119
C4	C3	H12	109.793	C4	C3	H13	112.058
C4	N5	H16	113.136	N5	C1	C6	115.478
N5	C1	H9	110.281	N5	C4	H14	110.701
N5	C4	H15	112.947	C6	C1	H9	104.728
C6	O8	H17	106.766	O7	C6	O8	122.959
H10	C2	H11	107.807	H12	C3	H13	107.970
H14	C4	H15	107.867

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)