CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-400.230215
Energy at 298.15K	-400.242746
HF Energy	-398.806285
Nuclear repulsion energy	400.489491

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3574	80.14
2	A	3589	3390	8.56
3	A	3216	3038	10.78
4	A	3197	3020	5.68
5	A	3163	2988	24.68
6	A	3152	2977	18.87
7	A	3139	2965	13.06
8	A	3105	2933	11.55
9	A	3032	2864	47.36
10	A	1838	1736	184.74
11	A	1549	1463	0.75
12	A	1528	1444	6.20
13	A	1508	1424	0.55
14	A	1453	1372	19.31
15	A	1392	1315	24.31
16	A	1380	1304	6.36
17	A	1343	1268	6.01
18	A	1334	1260	13.99
19	A	1328	1254	2.28
20	A	1271	1201	0.57
21	A	1263	1193	3.18
22	A	1228	1160	15.96
23	A	1219	1152	3.75
24	A	1171	1106	207.53
25	A	1164	1100	34.70
26	A	1119	1057	3.09
27	A	1098	1037	6.25
28	A	1020	963	5.16
29	A	986	932	8.82
30	A	951	899	3.57
31	A	935	883	7.47
32	A	919	868	66.67
33	A	861	813	12.39
34	A	792	748	5.13
35	A	763	721	33.25
36	A	685	647	89.50
37	A	625	590	42.66
38	A	594	561	17.06
39	A	516	488	16.12
40	A	505	477	26.13
41	A	369	349	1.72
42	A	269	255	2.71
43	A	188	177	0.37
44	A	59	56	0.10
45	A	34	32	1.40

Unscaled Zero Point Vibrational Energy (zpe) 32316.7 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 30523.1 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 MP2/6-31G(2df,p)

A	B	C
0.11700	0.05957	0.04822

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	0.153	0.817
C2	0.912	1.252	0.332
C3	1.977	0.492	-0.494
C4	1.432	-0.937	-0.577
N5	0.729	-1.066	0.695
C6	-1.343	0.176	0.009
O7	-1.882	1.167	-0.420
O8	-1.820	-1.074	-0.163
H9	-0.351	0.309	1.858
H10	1.360	1.764	1.183
H11	0.368	1.991	-0.256
H12	2.936	0.494	0.025
H13	2.126	0.930	-1.480
H14	2.219	-1.689	-0.655
H15	0.771	-1.042	-1.453
H16	0.138	-1.888	0.726
H17	-2.644	-0.970	-0.656

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5377	2.4356	2.3062	1.4510	1.5268	2.4337	2.3677	1.0961	2.1702	2.1681	3.1055	3.2567	3.2706	2.6922	2.0515	3.1893
C2	1.5377		1.5471	2.4262	2.3540	2.5195	2.8945	3.6220	2.1946	1.0893	1.0894	2.1827	2.2047	3.3663	2.9097	3.2582	4.3083
C3	2.4356	1.5471		1.5316	2.3235	3.3731	3.9184	4.1205	3.3146	2.1927	2.2120	1.0901	1.0899	2.2003	2.1743	3.2459	4.8500
C4	2.3062	2.4262	1.5316		1.4586	3.0467	3.9284	3.2806	3.2652	3.2238	3.1314	2.1614	2.1873	1.0914	1.1018	2.0682	4.0770
N5	1.4510	2.3540	2.3235	1.4586		2.5116	3.6124	2.6893	2.1008	2.9404	3.2220	2.7844	3.2665	2.1046	2.1476	1.0124	3.6348
C6	1.5268	2.5195	3.3731	3.0467	2.5116		1.2070	1.3490	2.1027	3.3474	2.5082	4.2908	3.8501	4.0751	2.8444	2.6402	1.8571
O7	2.4337	2.8945	3.9184	3.9284	3.6124	1.2070		2.2570	2.8758	3.6652	2.4014	4.8849	4.1526	5.0028	3.6037	3.8381	2.2817
O8	2.3677	3.6220	4.1205	3.2806	2.6893	1.3490	2.2570		2.8558	4.4693	3.7668	5.0110	4.6176	4.1145	2.8942	2.2995	0.9660
H9	1.0961	2.1946	3.3146	3.2652	2.1008	2.1027	2.8758	2.8558		2.3453	2.7955	3.7681	4.2036	4.1128	3.7479	2.5195	3.6352
H10	2.1702	1.0893	2.1927	3.2238	2.9404	3.3474	3.6652	4.4693	2.3453		1.7620	2.3312	2.8936	4.0045	3.8939	3.8776	5.1854
H11	2.1681	1.0894	2.2120	3.1314	3.2220	2.5082	2.4014	3.7668	2.7955	1.7620		2.9857	2.3908	4.1384	3.2854	4.0080	4.2429
H12	3.1055	2.1827	1.0901	2.1614	2.7844	4.2908	4.8849	5.0110	3.7681	2.3312	2.9857		1.7645	2.3964	3.0379	3.7406	5.8091
H13	3.2567	2.2047	1.0899	2.1873	3.2665	3.8501	4.1526	4.6176	4.2036	2.8936	2.3908	1.7645		2.7477	2.3932	4.0946	5.2009
H14	3.2706	3.3663	2.2003	1.0914	2.1046	4.0751	5.0028	4.1145	4.1128	4.0045	4.1384	2.3964	2.7477		1.7744	2.5056	4.9158
H15	2.6922	2.9097	2.1743	1.1018	2.1476	2.8444	3.6037	2.8942	3.7479	3.8939	3.2854	3.0379	2.3932	1.7744		2.4217	3.5079
H16	2.0515	3.2582	3.2459	2.0682	1.0124	2.6402	3.8381	2.2995	2.5195	3.8776	4.0080	3.7406	4.0946	2.5056	2.4217		3.2396
H17	3.1893	4.3083	4.8500	4.0770	3.6348	1.8571	2.2817	0.9660	3.6352	5.1854	4.2429	5.8091	5.2009	4.9158	3.5079	3.2396

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.288	C1	C2	H10	110.232
C1	C2	H11	110.062	C1	N5	C4	104.861
C1	N5	H16	111.529	C1	C6	O7	125.393
C1	C6	O8	110.683	C2	C1	N5	103.892
C2	C1	C6	110.601	C2	C1	H9	111.768
C2	C3	C4	104.014	C2	C3	H12	110.527
C2	C3	H13	112.294	C3	C2	H10	111.367
C3	C2	H11	112.924	C3	C4	N5	101.957
C3	C4	H14	112.962	C3	C4	H15	110.241
C4	C3	H12	109.918	C4	C3	H13	111.999
C4	N5	H16	112.388	N5	C1	C6	114.987
N5	C1	H9	110.357	N5	C4	H14	110.413
N5	C4	H15	113.287	C6	C1	H9	105.402
C6	O8	H17	105.487	O7	C6	O8	123.924
H10	C2	H11	107.952	H12	C3	H13	108.072
H14	C4	H15	108.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)