CCCBDB calculation results Page

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

Energy calculated at MP3/TZVP

	hartrees
Energy at 0K	-400.223712
Energy at 298.15K	-400.236230
HF Energy	-398.899254
Nuclear repulsion energy	401.667239

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 MP3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3881	3629	73.85
2	A	3623	3389	5.71
3	A	3204	2996	15.94
4	A	3176	2970	27.03
5	A	3150	2946	26.23
6	A	3143	2939	25.59
7	A	3128	2925	28.47
8	A	3124	2922	15.73
9	A	3036	2839	60.49
10	A	1902	1779	251.37
11	A	1570	1468	0.29
12	A	1539	1439	5.19
13	A	1517	1419	0.93
14	A	1488	1391	18.27
15	A	1428	1335	21.78
16	A	1416	1324	14.20
17	A	1365	1276	1.27
18	A	1359	1271	4.60
19	A	1347	1259	2.51
20	A	1319	1233	14.24
21	A	1273	1191	7.60
22	A	1263	1181	17.10
23	A	1240	1159	4.92
24	A	1205	1127	259.72
25	A	1166	1090	12.43
26	A	1130	1057	5.68
27	A	1104	1033	9.44
28	A	1012	946	5.70
29	A	987	923	8.84
30	A	961	898	7.98
31	A	934	873	7.16
32	A	913	854	50.07
33	A	871	815	15.55
34	A	815	763	22.19
35	A	763	714	26.86
36	A	694	649	20.62
37	A	641	600	82.12
38	A	602	563	44.57
39	A	551	516	37.82
40	A	467	436	15.85
41	A	362	338	3.69
42	A	270	253	1.35
43	A	138	129	1.09
44	A	67	63	0.16
45	A	30	28	1.28

Unscaled Zero Point Vibrational Energy (zpe) 32584.6 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 30473.2 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 MP3/TZVP

A	B	C
0.11333	0.06084	0.05060

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

Geometric Data calculated at MP3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.144	0.809
C2	0.924	1.246	0.343
C3	1.998	0.492	-0.481
C4	1.462	-0.941	-0.576
N5	0.721	-1.083	0.676
C6	-1.350	0.179	0.001
O7	-1.869	1.172	-0.424
O8	-1.877	-1.050	-0.157
H9	-0.356	0.292	1.847
H10	1.366	1.741	1.204
H11	0.398	1.996	-0.242
H12	2.951	0.496	0.045
H13	2.150	0.936	-1.463
H14	2.254	-1.686	-0.642
H15	0.819	-1.046	-1.462
H16	0.136	-1.904	0.697
H17	-2.702	-0.939	-0.640

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5423	2.4443	2.3191	1.4543	1.5308	2.4269	2.3867	1.0929	2.1707	2.1764	3.1161	3.2601	3.2798	2.7067	2.0594	3.2105
C2	1.5423		1.5488	2.4322	2.3606	2.5343	2.8979	3.6557	2.1930	1.0879	1.0873	2.1817	2.2047	3.3663	2.9188	3.2662	4.3458
C3	2.4443	1.5488		1.5332	2.3340	3.3962	3.9267	4.1828	3.3163	2.1910	2.2085	1.0891	1.0889	2.1989	2.1720	3.2551	4.9151
C4	2.3191	2.4322	1.5332		1.4614	3.0811	3.9478	3.3668	3.2706	3.2211	3.1420	2.1608	2.1880	1.0891	1.1001	2.0749	4.1642
N5	1.4543	2.3606	2.3340	1.4614		2.5169	3.6059	2.7283	2.1028	2.9444	3.2289	2.8040	3.2703	2.1096	2.1408	1.0089	3.6699
C6	1.5308	2.5343	3.3962	3.0811	2.5169		1.1984	1.3470	2.0995	3.3557	2.5328	4.3125	3.8687	4.1084	2.8888	2.6519	1.8686
O7	2.4269	2.8979	3.9267	3.9478	3.6059	1.1984		2.2377	2.8680	3.6668	2.4199	4.8904	4.1583	5.0215	3.6359	3.8393	2.2792
O8	2.3867	3.6557	4.1828	3.3668	2.7283	1.3470	2.2377		2.8516	4.4900	3.8031	5.0735	4.6767	4.2077	2.9954	2.3474	0.9626
H9	1.0929	2.1930	3.3163	3.2706	2.1028	2.0995	2.8680	2.8516		2.3400	2.7994	3.7713	4.2016	4.1133	3.7581	2.5280	3.6344
H10	2.1707	1.0879	2.1910	3.2211	2.9444	3.3557	3.6668	4.4900	2.3400		1.7590	2.3256	2.8949	3.9930	3.8960	3.8808	5.2090
H11	2.1764	1.0873	2.2085	3.1420	3.2289	2.5328	2.4199	3.8031	2.7994	1.7590		2.9751	2.3840	4.1427	3.3044	4.0206	4.2879
H12	3.1161	2.1817	1.0891	2.1608	2.8040	4.3125	4.8904	5.0735	3.7713	2.3256	2.9751		1.7639	2.3912	3.0324	3.7563	5.8724
H13	3.2601	2.2047	1.0889	2.1880	3.2703	3.8687	4.1583	4.6767	4.2016	2.8949	2.3840	1.7639		2.7499	2.3877	4.0979	5.2666
H14	3.2798	3.3663	2.1989	1.0891	2.1096	4.1084	5.0215	4.2077	4.1133	3.9930	4.1427	2.3912	2.7499		1.7728	2.5151	5.0118
H15	2.7067	2.9188	2.1720	1.1001	2.1408	2.8888	3.6359	2.9954	3.7581	3.8960	3.3044	3.0324	2.3877	1.7728		2.4220	3.6169
H16	2.0594	3.2662	3.2551	2.0749	1.0089	2.6519	3.8393	2.3474	2.5280	3.8808	4.0206	3.7563	4.0979	2.5151	2.4220		3.2822
H17	3.2105	4.3458	4.9151	4.1642	3.6699	1.8686	2.2792	0.9626	3.6344	5.2090	4.2879	5.8724	5.2666	5.0118	3.6169	3.2822

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.513	C1	C2	H10	110.035
C1	C2	H11	110.522	C1	N5	C4	105.386
C1	N5	H16	112.192	C1	C6	O7	125.114
C1	C6	O8	111.908	C2	C1	N5	103.913
C2	C1	C6	111.106	C2	C1	H9	111.509
C2	C3	C4	104.214	C2	C3	H12	110.382
C2	C3	H13	112.235	C3	C2	H10	111.190
C3	C2	H11	112.642	C3	C4	N5	102.384
C3	C4	H14	112.878	C3	C4	H15	110.047
C4	C3	H12	109.816	C4	C3	H13	111.999
C4	N5	H16	112.987	N5	C1	C6	114.925
N5	C1	H9	110.487	N5	C4	H14	110.766
N5	C4	H15	112.627	C6	C1	H9	105.071
C6	O8	H17	106.822	O7	C6	O8	122.961
H10	C2	H11	107.932	H12	C3	H13	108.169
H14	C4	H15	108.146

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP3/TZVP

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: MP3/TZVP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)