CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-400.431083
Energy at 298.15K	-400.443509
HF Energy	-398.924628
Nuclear repulsion energy	400.581870

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3766	3583	85.05
2	A	3571	3398	9.37
3	A	3194	3039	11.96
4	A	3171	3017	9.21
5	A	3146	2993	25.15
6	A	3132	2981	23.99
7	A	3116	2965	18.82
8	A	3096	2946	12.83
9	A	3005	2860	55.97
10	A	1806	1719	208.28
11	A	1536	1462	0.48
12	A	1516	1442	8.15
13	A	1493	1421	0.85
14	A	1445	1375	17.96
15	A	1378	1311	23.03
16	A	1369	1303	7.89
17	A	1331	1266	2.73
18	A	1321	1257	16.33
19	A	1320	1256	2.64
20	A	1265	1204	0.37
21	A	1255	1195	2.69
22	A	1221	1162	14.27
23	A	1213	1154	2.23
24	A	1154	1098	172.89
25	A	1150	1094	86.00
26	A	1110	1056	2.95
27	A	1089	1036	9.06
28	A	1007	959	3.60
29	A	978	931	11.12
30	A	944	899	3.69
31	A	926	881	2.74
32	A	906	862	67.35
33	A	854	813	10.28
34	A	784	746	9.97
35	A	758	722	30.77
36	A	672	640	71.64
37	A	622	592	56.85
38	A	590	561	22.71
39	A	517	492	16.37
40	A	494	470	25.19
41	A	364	346	2.27
42	A	265	252	2.25
43	A	179	170	0.43
44	A	51	49	0.20
45	A	23	22	1.44

Unscaled Zero Point Vibrational Energy (zpe) 32051.8 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 30497.3 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/Def2TZVPP

A	B	C
0.11682	0.05952	0.04837

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.150	0.810
C2	0.914	1.248	0.332
C3	1.983	0.493	-0.489
C4	1.445	-0.935	-0.576
N5	0.732	-1.069	0.689
C6	-1.344	0.175	0.005
O7	-1.883	1.169	-0.416
O8	-1.840	-1.070	-0.163
H9	-0.352	0.306	1.847
H10	1.358	1.755	1.184
H11	0.376	1.986	-0.256
H12	2.936	0.496	0.034
H13	2.133	0.932	-1.472
H14	2.233	-1.681	-0.650
H15	0.789	-1.040	-1.451
H16	0.148	-1.893	0.721
H17	-2.670	-0.966	-0.647

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5356	2.4339	2.3071	1.4508	1.5269	2.4318	2.3774	1.0923	2.1651	2.1652	3.1014	3.2512	3.2687	2.6888	2.0543	3.2014
C2	1.5356		1.5445	2.4228	2.3511	2.5211	2.8960	3.6336	2.1882	1.0863	1.0863	2.1776	2.1997	3.3592	2.9035	3.2567	4.3248
C3	2.4339	1.5445		1.5281	2.3218	3.3780	3.9249	4.1428	3.3081	2.1865	2.2060	1.0873	1.0873	2.1942	2.1681	3.2439	4.8786
C4	2.3071	2.4228	1.5281		1.4581	3.0574	3.9405	3.3138	3.2618	3.2152	3.1270	2.1546	2.1820	1.0880	1.0990	2.0694	4.1159
N5	1.4508	2.3511	2.3218	1.4581		2.5143	3.6143	2.7092	2.0987	2.9340	3.2173	2.7814	3.2611	2.1034	2.1410	1.0105	3.6558
C6	1.5269	2.5211	3.3780	3.0574	2.5143		1.2066	1.3509	2.0963	3.3441	2.5110	4.2919	3.8524	4.0831	2.8546	2.6492	1.8669
O7	2.4318	2.8960	3.9249	3.9405	3.6143	1.2066		2.2538	2.8655	3.6610	2.4070	4.8863	4.1588	5.0122	3.6186	3.8469	2.2872
O8	2.3774	3.6336	4.1428	3.3138	2.7092	1.3509	2.2538		2.8547	4.4744	3.7761	5.0302	4.6371	4.1478	2.9281	2.3271	0.9661
H9	1.0923	2.1882	3.3081	3.2618	2.0987	2.0963	2.8655	2.8547		2.3373	2.7890	3.7596	4.1934	4.1072	3.7409	2.5206	3.6345
H10	2.1651	1.0863	2.1865	3.2152	2.9340	3.3441	3.6610	4.4744	2.3373		1.7584	2.3231	2.8866	3.9919	3.8831	3.8709	5.1938
H11	2.1652	1.0863	2.2060	3.1270	3.2173	2.5110	2.4070	3.7761	2.7890	1.7584		2.9765	2.3826	4.1297	3.2800	4.0072	4.2595
H12	3.1014	2.1776	1.0873	2.1546	2.7814	4.2919	4.8863	5.0302	3.7596	2.3231	2.9765		1.7620	2.3878	3.0290	3.7352	5.8334
H13	3.2512	2.1997	1.0873	2.1820	3.2611	3.8524	4.1588	4.6371	4.1934	2.8866	2.3826	1.7620		2.7409	2.3862	4.0903	5.2296
H14	3.2687	3.3592	2.1942	1.0880	2.1034	4.0831	5.0122	4.1478	4.1072	3.9919	4.1297	2.3878	2.7409		1.7713	2.5048	4.9554
H15	2.6888	2.9035	2.1681	1.0990	2.1410	2.8546	3.6186	2.9281	3.7409	3.8831	3.2800	3.0290	2.3862	1.7713		2.4205	3.5525
H16	2.0543	3.2567	3.2439	2.0694	1.0105	2.6492	3.8469	2.3271	2.5206	3.8709	4.0072	3.7352	4.0903	2.5048	2.4205		3.2675
H17	3.2014	4.3248	4.8786	4.1159	3.6558	1.8669	2.2872	0.9661	3.6345	5.1938	4.2595	5.8334	5.2296	4.9554	3.5525	3.2675

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.408	C1	C2	H10	110.156
C1	C2	H11	110.156	C1	N5	C4	104.955
C1	N5	H16	111.912	C1	C6	O7	125.243
C1	C6	O8	111.259	C2	C1	N5	103.821
C2	C1	C6	110.814	C2	C1	H9	111.640
C2	C3	C4	104.097	C2	C3	H12	110.465
C2	C3	H13	112.236	C3	C2	H10	111.236
C3	C2	H11	112.807	C3	C4	N5	102.041
C3	C4	H14	112.938	C3	C4	H15	110.169
C4	C3	H12	109.788	C4	C3	H13	111.986
C4	N5	H16	112.657	N5	C1	C6	115.182
N5	C1	H9	110.436	N5	C4	H14	110.562
N5	C4	H15	112.963	C6	C1	H9	105.119
C6	O8	H17	106.175	O7	C6	O8	123.488
H10	C2	H11	108.059	H12	C3	H13	108.239
H14	C4	H15	108.173

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)