CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-400.738702
Energy at 298.15K	-400.751176
HF Energy	-400.343762
Nuclear repulsion energy	397.558777

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3508	61.55
2	A	3554	3370	3.59
3	A	3182	3017	19.98
4	A	3156	2993	15.01
5	A	3133	2972	29.55
6	A	3129	2967	39.78
7	A	3111	2950	19.10
8	A	3077	2918	18.82
9	A	2992	2838	70.48
10	A	1833	1739	210.86
11	A	1575	1494	1.07
12	A	1559	1479	4.94
13	A	1539	1460	0.60
14	A	1478	1402	17.94
15	A	1403	1330	12.95
16	A	1391	1319	9.19
17	A	1364	1294	3.80
18	A	1352	1282	22.38
19	A	1348	1279	1.95
20	A	1283	1217	2.29
21	A	1275	1210	3.01
22	A	1241	1177	14.78
23	A	1230	1166	3.56
24	A	1181	1120	219.58
25	A	1165	1105	39.71
26	A	1132	1073	8.29
27	A	1098	1041	9.56
28	A	1015	963	7.57
29	A	978	927	7.66
30	A	948	899	3.04
31	A	931	883	7.43
32	A	912	865	63.72
33	A	860	815	24.17
34	A	796	755	2.74
35	A	756	717	37.23
36	A	691	655	110.04
37	A	631	598	45.75
38	A	601	570	17.51
39	A	510	484	31.26
40	A	501	475	15.34
41	A	358	339	2.09
42	A	265	252	2.93
43	A	186	177	0.40
44	A	56	53	0.17
45	A	38	36	1.67

Unscaled Zero Point Vibrational Energy (zpe) 32256.0 cm^-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 30591.5 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/6-31G*

A	B	C
0.11855	0.05756	0.04637

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.147	0.804
C2	0.913	1.256	0.328
C3	2.006	0.505	-0.478
C4	1.485	-0.937	-0.568
N5	0.733	-1.074	0.679
C6	-1.359	0.172	0.000
O7	-1.912	1.168	-0.414
O8	-1.862	-1.075	-0.163
H9	-0.354	0.296	1.848
H10	1.343	1.773	1.187
H11	0.377	1.994	-0.269
H12	2.956	0.524	0.060
H13	2.170	0.943	-1.465
H14	2.287	-1.679	-0.615
H15	0.859	-1.060	-1.469
H16	0.153	-1.906	0.703
H17	-2.702	-0.974	-0.643

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5441	2.4493	2.3275	1.4565	1.5352	2.4469	2.3888	1.0977	2.1761	2.1779	3.1203	3.2729	3.2885	2.7298	2.0661	3.2213
C2	1.5441		1.5513	2.4368	2.3626	2.5387	2.9223	3.6570	2.1994	1.0912	1.0905	2.1863	2.2118	3.3747	2.9320	3.2735	4.3569
C3	2.4493	1.5513		1.5352	2.3342	3.4147	3.9737	4.1892	3.3197	2.1953	2.2170	1.0922	1.0923	2.2058	2.1784	3.2616	4.9367
C4	2.3275	2.4368	1.5352		1.4628	3.1056	3.9996	3.3743	3.2772	3.2319	3.1480	2.1658	2.1924	1.0933	1.1042	2.0808	4.1879
N5	1.4565	2.3626	2.3342	1.4628		2.5281	3.6356	2.7281	2.1034	2.9556	3.2307	2.8064	3.2753	2.1109	2.1519	1.0149	3.6821
C6	1.5352	2.5387	3.4147	3.1056	2.5281		1.2120	1.3545	2.1072	3.3580	2.5308	4.3297	3.8982	4.1352	2.9325	2.6648	1.8789
O7	2.4469	2.9223	3.9737	3.9996	3.6356	1.2120		2.2577	2.8819	3.6779	2.4374	4.9330	4.2212	5.0772	3.7093	3.8684	2.2944
O8	2.3888	3.6570	4.1892	3.3743	2.7281	1.3545	2.2577		2.8631	4.4953	3.8001	5.0808	4.6928	4.2169	3.0183	2.3454	0.9730
H9	1.0977	2.1994	3.3197	3.2772	2.1034	2.1072	2.8819	2.8631		2.3453	2.8104	3.7688	4.2148	4.1161	3.7835	2.5333	3.6514
H10	2.1761	1.0912	2.1953	3.2319	2.9556	3.3580	3.6779	4.4953	2.3453		1.7614	2.3304	2.8992	4.0068	3.9139	3.8974	5.2212
H11	2.1779	1.0905	2.2170	3.1480	3.2307	2.5308	2.4374	3.8001	2.8104	1.7614		2.9869	2.3984	4.1545	3.3172	4.0258	4.2925
H12	3.1203	2.1863	1.0922	2.1658	2.8064	4.3297	4.9330	5.0808	3.7688	2.3304	2.9869		1.7657	2.3989	3.0403	3.7648	5.8946
H13	3.2729	2.2118	1.0923	2.1924	3.2753	3.8982	4.2212	4.6928	4.2148	2.8992	2.3984	1.7657		2.7582	2.3940	4.1091	5.2993
H14	3.2885	3.3747	2.2058	1.0933	2.1109	4.1352	5.0772	4.2169	4.1161	4.0068	4.1545	2.3989	2.7582		1.7749	2.5186	5.0385
H15	2.7298	2.9320	2.1784	1.1042	2.1519	2.9325	3.7093	3.0183	3.7835	3.9139	3.3172	3.0403	2.3940	1.7749		2.4356	3.6564
H16	2.0661	3.2735	3.2616	2.0808	1.0149	2.6648	3.8684	2.3454	2.5333	3.8974	4.0258	3.7648	4.1091	2.5186	2.4356		3.2914
H17	3.2213	4.3569	4.9367	4.1879	3.6821	1.8789	2.2944	0.9730	3.6514	5.2212	4.2925	5.8946	5.2993	5.0385	3.6564	3.2914

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.605	C1	C2	H10	110.137
C1	C2	H11	110.323	C1	N5	C4	105.741
C1	N5	H16	112.205	C1	C6	O7	125.501
C1	C6	O8	111.361	C2	C1	N5	103.839
C2	C1	C6	111.059	C2	C1	H9	111.599
C2	C3	C4	104.274	C2	C3	H12	110.384
C2	C3	H13	112.419	C3	C2	H10	111.157
C3	C2	H11	112.949	C3	C4	N5	102.238
C3	C4	H14	113.030	C3	C4	H15	110.179
C4	C3	H12	109.890	C4	C3	H13	112.006
C4	N5	H16	112.997	N5	C1	C6	115.322
N5	C1	H9	110.077	N5	C4	H14	110.516
N5	C4	H15	113.186	C6	C1	H9	105.109
C6	O8	H17	106.503	O7	C6	O8	123.108
H10	C2	H11	107.673	H12	C3	H13	107.861
H14	C4	H15	107.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

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

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/6-31G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)