CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-400.312957
Energy at 298.15K	-400.325466
HF Energy	-398.866245
Nuclear repulsion energy	400.528407

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=FULL/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3816	3620	76.84
2	A	3582	3398	7.01
3	A	3197	3033	15.72
4	A	3173	3010	12.64
5	A	3143	2982	29.18
6	A	3133	2972	25.93
7	A	3116	2956	21.64
8	A	3097	2938	15.27
9	A	3013	2858	62.76
10	A	1835	1741	194.86
11	A	1548	1469	0.52
12	A	1526	1447	8.20
13	A	1503	1425	0.74
14	A	1456	1381	17.59
15	A	1395	1323	23.21
16	A	1384	1313	8.51
17	A	1339	1270	7.70
18	A	1331	1262	6.44
19	A	1327	1259	2.34
20	A	1277	1211	2.90
21	A	1266	1200	3.10
22	A	1233	1169	13.51
23	A	1222	1159	5.64
24	A	1176	1116	249.28
25	A	1159	1100	11.96
26	A	1116	1058	2.04
27	A	1099	1042	7.18
28	A	1016	964	4.85
29	A	986	936	10.73
30	A	952	903	7.51
31	A	934	886	6.17
32	A	920	873	70.24
33	A	861	816	6.89
34	A	789	749	16.48
35	A	765	726	28.56
36	A	682	647	80.93
37	A	633	600	50.86
38	A	598	567	26.27
39	A	519	492	17.00
40	A	503	477	26.80
41	A	369	350	2.16
42	A	270	256	2.17
43	A	180	170	0.53
44	A	49	47	0.60
45	A	25	24	0.70

Unscaled Zero Point Vibrational Energy (zpe) 32255.2 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 30597.3 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=FULL/6-311G**

A	B	C
0.11530	0.06006	0.04880

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	0.153	0.813
C2	0.916	1.252	0.332
C3	1.983	0.492	-0.492
C4	1.440	-0.937	-0.575
N5	0.729	-1.069	0.693
C6	-1.343	0.176	0.002
O7	-1.887	1.169	-0.416
O8	-1.830	-1.073	-0.163
H9	-0.352	0.311	1.856
H10	1.363	1.761	1.187
H11	0.377	1.993	-0.259
H12	2.942	0.495	0.031
H13	2.130	0.932	-1.481
H14	2.231	-1.688	-0.652
H15	0.780	-1.041	-1.454
H16	0.138	-1.891	0.724
H17	-2.660	-0.964	-0.644

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5389	2.4375	2.3084	1.4526	1.5288	2.4345	2.3734	1.0973	2.1723	2.1723	3.1092	3.2577	3.2753	2.6930	2.0544	3.1922
C2	1.5389		1.5471	2.4269	2.3560	2.5239	2.9020	3.6319	2.1942	1.0916	1.0910	2.1837	2.2050	3.3673	2.9094	3.2615	4.3177
C3	2.4375	1.5471		1.5317	2.3265	3.3773	3.9292	4.1348	3.3157	2.1937	2.2107	1.0923	1.0924	2.2000	2.1733	3.2499	4.8677
C4	2.3084	2.4269	1.5317		1.4594	3.0524	3.9407	3.2984	3.2674	3.2240	3.1337	2.1622	2.1892	1.0932	1.1041	2.0715	4.0999
N5	1.4526	2.3560	2.3265	1.4594		2.5140	3.6166	2.6981	2.1033	2.9423	3.2262	2.7894	3.2698	2.1091	2.1480	1.0131	3.6439
C6	1.5288	2.5239	3.3773	3.0524	2.5140		1.2070	1.3508	2.1066	3.3534	2.5160	4.2971	3.8514	4.0837	2.8477	2.6435	1.8567
O7	2.4345	2.9020	3.9292	3.9407	3.6166	1.2070		2.2573	2.8730	3.6725	2.4142	4.8961	4.1623	5.0174	3.6158	3.8425	2.2797
O8	2.3734	3.6319	4.1348	3.2984	2.6981	1.3508	2.2573		2.8594	4.4785	3.7795	5.0267	4.6303	4.1363	2.9123	2.3083	0.9649
H9	1.0973	2.1942	3.3157	3.2674	2.1033	2.1066	2.8730	2.8594		2.3437	2.7992	3.7698	4.2044	4.1175	3.7502	2.5239	3.6325
H10	2.1723	1.0916	2.1937	3.2240	2.9423	3.3534	3.6725	4.4785	2.3437		1.7664	2.3306	2.8970	4.0038	3.8948	3.8804	5.1925
H11	2.1723	1.0910	2.2107	3.1337	3.2262	2.5160	2.4142	3.7795	2.7992	1.7664		2.9851	2.3858	4.1406	3.2859	4.0143	4.2557
H12	3.1092	2.1837	1.0923	2.1622	2.7894	4.2971	4.8961	5.0267	3.7698	2.3306	2.9851		1.7709	2.3948	3.0393	3.7463	5.8274
H13	3.2577	2.2050	1.0924	2.1892	3.2698	3.8514	4.1623	4.6303	4.2044	2.8970	2.3858	1.7709		2.7498	2.3906	4.0988	5.2187
H14	3.2753	3.3673	2.2000	1.0932	2.1091	4.0837	5.0174	4.1363	4.1175	4.0038	4.1406	2.3948	2.7498		1.7798	2.5130	4.9440
H15	2.6930	2.9094	2.1733	1.1041	2.1480	2.8477	3.6158	2.9123	3.7502	3.8948	3.2859	3.0393	2.3906	1.7798		2.4249	3.5349
H16	2.0544	3.2615	3.2499	2.0715	1.0131	2.6435	3.8425	2.3083	2.5239	3.8804	4.0143	3.7463	4.0988	2.5130	2.4249		3.2490
H17	3.1922	4.3177	4.8677	4.0999	3.6439	1.8567	2.2797	0.9649	3.6325	5.1925	4.2557	5.8274	5.2187	4.9440	3.5349	3.2490

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.345	C1	C2	H10	110.182
C1	C2	H11	110.222	C1	N5	C4	104.877
C1	N5	H16	111.617	C1	C6	O7	125.307
C1	C6	O8	110.866	C2	C1	N5	103.883
C2	C1	C6	110.718	C2	C1	H9	111.582
C2	C3	C4	104.043	C2	C3	H12	110.465
C2	C3	H13	112.159	C3	C2	H10	111.306
C3	C2	H11	112.707	C3	C4	N5	102.095
C3	C4	H14	112.816	C3	C4	H15	110.024
C4	C3	H12	109.844	C4	C3	H13	111.991
C4	N5	H16	112.565	N5	C1	C6	114.941
N5	C1	H9	110.374	N5	C4	H14	110.606
N5	C4	H15	113.109	C6	C1	H9	105.496
C6	O8	H17	105.392	O7	C6	O8	123.807
H10	C2	H11	108.060	H12	C3	H13	108.306
H14	C4	H15	108.195

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)