CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-397.389994
Energy at 298.15K	-397.402390
HF Energy	-396.534949
Nuclear repulsion energy	394.286954

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 QCISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3502	3366	15.18
2	A	3437	3304	1.88
3	A	3138	3016	15.69
4	A	3112	2991	13.49
5	A	3092	2972	20.78
6	A	3084	2964	28.03
7	A	3065	2946	18.17
8	A	3059	2940	9.17
9	A	2964	2849	52.21
10	A	1752	1684	125.68
11	A	1591	1529	2.00
12	A	1576	1515	9.50
13	A	1556	1495	1.27
14	A	1482	1424	12.32
15	A	1392	1338	9.91
16	A	1387	1333	9.43
17	A	1373	1319	1.58
18	A	1363	1310	3.30
19	A	1355	1302	11.69
20	A	1296	1246	1.21
21	A	1265	1216	4.99
22	A	1237	1189	9.07
23	A	1222	1175	0.19
24	A	1144	1100	7.46
25	A	1112	1069	93.11
26	A	1094	1051	137.67
27	A	1072	1030	36.95
28	A	1008	969	23.59
29	A	945	908	7.01
30	A	911	875	0.23
31	A	881	847	14.89
32	A	877	842	31.31
33	A	847	814	15.50
34	A	774	744	15.38
35	A	726	698	32.95
36	A	658	633	85.60
37	A	618	594	94.57
38	A	583	560	33.71
39	A	512	492	17.46
40	A	490	471	38.83
41	A	363	349	3.62
42	A	275	264	2.52
43	A	180	173	0.96
44	A	67	64	0.57
45	A	31	30	0.38

Unscaled Zero Point Vibrational Energy (zpe) 31733.3 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 30498.9 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 QCISD/3-21G*

A	B	C
0.11114	0.05873	0.04743

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.062	0.153	0.833
C2	0.912	1.271	0.345
C3	2.016	0.509	-0.481
C4	1.491	-0.955	-0.582
N5	0.709	-1.102	0.681
C6	-1.355	0.188	-0.000
O7	-1.896	1.200	-0.441
O8	-1.861	-1.087	-0.160
H9	-0.359	0.304	1.884
H10	1.352	1.786	1.207
H11	0.369	2.010	-0.254
H12	2.970	0.525	0.061
H13	2.173	0.955	-1.471
H14	2.300	-1.695	-0.634
H15	0.866	-1.063	-1.492
H16	0.123	-1.938	0.715
H17	-2.712	-1.066	-0.664

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5608	2.4839	2.3751	1.4805	1.5384	2.4663	2.3997	1.1027	2.1929	2.1947	3.1510	3.3083	3.3387	2.7824	2.1020	3.2783
C2	1.5608		1.5752	2.4798	2.4045	2.5359	2.9172	3.6748	2.2171	1.0965	1.0960	2.2074	2.2335	3.4180	2.9702	3.3247	4.4286
C3	2.4839	1.5752		1.5586	2.3771	3.4203	3.9730	4.2049	3.3573	2.2182	2.2398	1.0970	1.0971	2.2276	2.1943	3.3167	4.9866
C4	2.3751	2.4798	1.5586		1.4927	3.1222	4.0173	3.3812	3.3298	3.2764	3.1872	2.1888	2.2141	1.0977	1.1090	2.1261	4.2051
N5	1.4805	2.4045	2.3771	1.4927		2.5282	3.6533	2.7046	2.1362	3.0049	3.2670	2.8533	3.3169	2.1477	2.1789	1.0220	3.6765
C6	1.5384	2.5359	3.4203	3.1222	2.5282		1.2289	1.3815	2.1345	3.3676	2.5210	4.3388	3.8986	4.1608	2.9538	2.6865	1.9636
O7	2.4663	2.9172	3.9730	4.0173	3.6533	1.2289		2.3045	2.9279	3.6897	2.4130	4.9385	4.2049	5.1018	3.7222	3.9063	2.4187
O8	2.3997	3.6748	4.2049	3.3812	2.7046	1.3815	2.3045		2.8931	4.5222	3.8176	5.0977	4.7076	4.2320	3.0350	2.3292	0.9892
H9	1.1027	2.2171	3.3573	3.3298	2.1362	2.1345	2.9279	2.8931		2.3625	2.8305	3.8017	4.2528	4.1721	3.8423	2.5737	3.7295
H10	2.1929	1.0965	2.2182	3.2764	3.0049	3.3676	3.6897	4.5222	2.3625		1.7757	2.3500	2.9217	4.0507	3.9544	3.9524	5.3061
H11	2.1947	1.0960	2.2398	3.1872	3.2670	2.5210	2.4130	3.8176	2.8305	1.7757		3.0116	2.4183	4.1954	3.3497	4.0725	4.3729
H12	3.1510	2.2074	1.0970	2.1888	2.8533	4.3388	4.9385	5.0977	3.8017	2.3500	3.0116		1.7788	2.4208	3.0590	3.8211	5.9448
H13	3.3083	2.2335	1.0971	2.2141	3.3169	3.8986	4.2049	4.7076	4.2528	2.9217	2.4183	1.7788		2.7816	2.4040	4.1651	5.3476
H14	3.3387	3.4180	2.2276	1.0977	2.1477	4.1608	5.1018	4.2320	4.1721	4.0507	4.1954	2.4208	2.7816		1.7866	2.5730	5.0513
H15	2.7824	2.9702	2.1943	1.1090	2.1789	2.9538	3.7222	3.0350	3.8423	3.9544	3.3497	3.0590	2.4040	1.7866		2.4876	3.6723
H16	2.1020	3.3247	3.3167	2.1261	1.0220	2.6865	3.9063	2.3292	2.5737	3.9524	4.0725	3.8211	4.1651	2.5730	2.4876		3.2707
H17	3.2783	4.4286	4.9866	4.2051	3.6765	1.9636	2.4187	0.9892	3.7295	5.3061	4.3729	5.9448	5.3476	5.0513	3.6723	3.2707

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.758	C1	C2	H10	109.997
C1	C2	H11	110.168	C1	N5	C4	106.040
C1	N5	H16	112.996	C1	C6	O7	125.692
C1	C6	O8	110.419	C2	C1	N5	104.456
C2	C1	C6	109.814	C2	C1	H9	111.535
C2	C3	C4	104.618	C2	C3	H12	110.108
C2	C3	H13	112.159	C3	C2	H10	110.982
C3	C2	H11	112.735	C3	C4	N5	102.328
C3	C4	H14	112.838	C3	C4	H15	109.534
C4	C3	H12	109.799	C4	C3	H13	111.790
C4	N5	H16	114.143	N5	C1	C6	113.727
N5	C1	H9	110.728	N5	C4	H14	111.101
N5	C4	H15	112.926	C6	C1	H9	106.674
C6	O8	H17	110.752	O7	C6	O8	123.866
H10	C2	H11	108.176	H12	C3	H13	108.335
H14	C4	H15	108.118

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: QCISD/3-21G*

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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)