CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-400.838355
Energy at 298.15K	-400.850758
HF Energy	-400.406627
Nuclear repulsion energy	396.579453

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3604	72.35
2	A	3556	3420	6.65
3	A	3164	3043	18.19
4	A	3137	3017	15.52
5	A	3117	2998	30.59
6	A	3109	2990	34.68
7	A	3088	2971	23.86
8	A	3064	2947	17.91
9	A	2972	2859	72.97
10	A	1780	1712	243.01
11	A	1523	1465	0.43
12	A	1507	1450	6.77
13	A	1488	1431	0.61
14	A	1444	1389	20.30
15	A	1363	1311	15.63
16	A	1357	1305	5.27
17	A	1325	1275	3.22
18	A	1316	1266	13.96
19	A	1313	1262	1.91
20	A	1255	1207	0.81
21	A	1248	1200	4.19
22	A	1213	1167	13.93
23	A	1202	1156	3.13
24	A	1153	1109	217.76
25	A	1142	1098	42.48
26	A	1107	1065	5.49
27	A	1079	1038	9.79
28	A	994	956	4.18
29	A	965	928	11.27
30	A	933	897	2.99
31	A	917	882	2.44
32	A	889	855	56.02
33	A	843	811	17.41
34	A	778	749	3.37
35	A	747	718	33.91
36	A	669	644	75.34
37	A	624	600	59.64
38	A	589	567	20.87
39	A	503	484	13.98
40	A	496	477	27.54
41	A	354	340	2.46
42	A	260	250	2.67
43	A	177	170	0.34
44	A	52	50	0.20
45	A	26	25	2.00

Unscaled Zero Point Vibrational Energy (zpe) 31793.1 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 30578.6 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/aug-cc-pVDZ

A	B	C
0.11761	0.05727	0.04627

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.053	0.145	0.799
C2	0.918	1.256	0.332
C3	2.018	0.506	-0.473
C4	1.501	-0.939	-0.568
N5	0.733	-1.080	0.674
C6	-1.366	0.173	-0.003
O7	-1.913	1.173	-0.415
O8	-1.885	-1.071	-0.162
H9	-0.362	0.292	1.845
H10	1.345	1.770	1.199
H11	0.385	2.000	-0.269
H12	2.969	0.526	0.072
H13	2.185	0.949	-1.462
H14	2.308	-1.682	-0.609
H15	0.877	-1.063	-1.474
H16	0.160	-1.917	0.698
H17	-2.728	-0.971	-0.630

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5479	2.4566	2.3363	1.4605	1.5384	2.4471	2.3998	1.1011	2.1810	2.1843	3.1315	3.2809	3.3003	2.7369	2.0748	3.2316
C2	1.5479		1.5549	2.4429	2.3678	2.5499	2.9292	3.6767	2.2045	1.0953	1.0946	2.1923	2.2170	3.3834	2.9397	3.2824	4.3794
C3	2.4566	1.5549		1.5380	2.3410	3.4323	3.9873	4.2214	3.3290	2.2014	2.2223	1.0965	1.0965	2.2119	2.1838	3.2701	4.9729
C4	2.3363	2.4429	1.5380		1.4668	3.1267	4.0177	3.4137	3.2878	3.2387	3.1582	2.1705	2.1983	1.0972	1.1079	2.0875	4.2300
N5	1.4605	2.3678	2.3410	1.4668		2.5362	3.6415	2.7490	2.1100	2.9619	3.2393	2.8178	3.2840	2.1183	2.1531	1.0147	3.7005
C6	1.5384	2.5499	3.4323	3.1267	2.5362		1.2120	1.3571	2.1063	3.3684	2.5443	4.3500	3.9165	4.1596	2.9534	2.6804	1.8861
O7	2.4471	2.9292	3.9873	4.0177	3.6415	1.2120		2.2577	2.8790	3.6847	2.4465	4.9488	4.2355	5.0993	3.7290	3.8832	2.3033
O8	2.3998	3.6767	4.2214	3.4137	2.7490	1.3571	2.2577		2.8646	4.5124	3.8202	5.1160	4.7263	4.2611	3.0582	2.3748	0.9691
H9	1.1011	2.2045	3.3290	3.2878	2.1100	2.1063	2.8790	2.8646		2.3489	2.8184	3.7809	4.2255	4.1286	3.7934	2.5424	3.6497
H10	2.1810	1.0953	2.2014	3.2387	2.9619	3.3684	3.6847	4.5124	2.3489		1.7691	2.3359	2.9089	4.0145	3.9240	3.9049	5.2394
H11	2.1843	1.0946	2.2223	3.1582	3.2393	2.5443	2.4465	3.8202	2.8184	1.7691		2.9945	2.4017	4.1678	3.3284	4.0402	4.3180
H12	3.1315	2.1923	1.0965	2.1705	2.8178	4.3500	4.9488	5.1160	3.7809	2.3359	2.9945		1.7741	2.4038	3.0489	3.7750	5.9323
H13	3.2809	2.2170	1.0965	2.1983	3.2840	3.9165	4.2355	4.7263	4.2255	2.9089	2.4017	1.7741		2.7689	2.4002	4.1206	5.3399
H14	3.3003	3.3834	2.2119	1.0972	2.1183	4.1596	5.0993	4.2611	4.1286	4.0145	4.1678	2.4038	2.7689		1.7832	2.5251	5.0858
H15	2.7369	2.9397	2.1838	1.1079	2.1531	2.9534	3.7290	3.0582	3.7934	3.9240	3.3284	3.0489	2.4002	1.7832		2.4418	3.7035
H16	2.0748	3.2824	3.2701	2.0875	1.0147	2.6804	3.8832	2.3748	2.5424	3.9049	4.0402	3.7750	4.1206	2.5251	2.4418		3.3167
H17	3.2316	4.3794	4.9729	4.2300	3.7005	1.8861	2.3033	0.9691	3.6497	5.2394	4.3180	5.9323	5.3399	5.0858	3.7035	3.3167

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.697	C1	C2	H10	110.029
C1	C2	H11	110.330	C1	N5	C4	105.898
C1	N5	H16	112.660	C1	C6	O7	125.259
C1	C6	O8	111.803	C2	C1	N5	103.786
C2	C1	C6	111.427	C2	C1	H9	111.543
C2	C3	C4	104.339	C2	C3	H12	110.351
C2	C3	H13	112.313	C3	C2	H10	111.144
C3	C2	H11	112.867	C3	C4	N5	102.326
C3	C4	H14	113.081	C3	C4	H15	110.189
C4	C3	H12	109.816	C4	C3	H13	112.021
C4	N5	H16	113.281	N5	C1	C6	115.473
N5	C1	H9	110.122	N5	C4	H14	110.589
N5	C4	H15	112.754	C6	C1	H9	104.666
C6	O8	H17	107.169	O7	C6	O8	122.897
H10	C2	H11	107.770	H12	C3	H13	107.985
H14	C4	H15	107.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP=FULL/aug-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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)