CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-400.055865
Energy at 298.15K	-400.068419
HF Energy	-398.780298
Nuclear repulsion energy	398.502063

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3844	3618	63.41
2	A	3624	3411	3.84
3	A	3212	3024	19.07
4	A	3186	2999	18.27
5	A	3163	2978	33.49
6	A	3154	2970	33.93
7	A	3136	2952	21.96
8	A	3114	2931	18.42
9	A	3030	2853	64.93
10	A	1858	1749	208.89
11	A	1587	1494	1.13
12	A	1568	1476	3.86
13	A	1546	1455	0.24
14	A	1492	1404	19.70
15	A	1423	1340	18.52
16	A	1410	1328	10.48
17	A	1373	1293	5.62
18	A	1362	1282	11.22
19	A	1361	1281	11.25
20	A	1300	1224	7.09
21	A	1292	1216	1.41
22	A	1259	1185	13.82
23	A	1239	1167	5.71
24	A	1199	1129	236.07
25	A	1177	1108	18.02
26	A	1138	1071	2.91
27	A	1110	1045	7.26
28	A	1023	963	7.45
29	A	992	934	9.25
30	A	959	902	4.29
31	A	941	885	17.21
32	A	928	873	58.87
33	A	869	818	13.96
34	A	800	753	6.46
35	A	769	724	34.17
36	A	687	647	100.59
37	A	635	597	51.71
38	A	602	566	23.99
39	A	517	487	13.95
40	A	506	476	30.23
41	A	367	345	2.09
42	A	272	256	2.71
43	A	181	171	0.58
44	A	53	50	0.13
45	A	38	36	1.48

Unscaled Zero Point Vibrational Energy (zpe) 32646.7 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 30733.6 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/6-31G**

A	B	C
0.11687	0.05848	0.04733

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

Geometric Data calculated at QCISD/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.148	0.808
C2	0.917	1.253	0.334
C3	2.000	0.499	-0.480
C4	1.471	-0.938	-0.574
N5	0.731	-1.075	0.681
C6	-1.352	0.174	-0.002
O7	-1.900	1.174	-0.418
O8	-1.861	-1.073	-0.159
H9	-0.356	0.298	1.850
H10	1.352	1.763	1.192
H11	0.384	1.994	-0.258
H12	2.952	0.510	0.052
H13	2.161	0.941	-1.464
H14	2.267	-1.682	-0.634
H15	0.836	-1.051	-1.467
H16	0.147	-1.902	0.704
H17	-2.695	-0.970	-0.637

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5430	2.4470	2.3247	1.4571	1.5341	2.4451	2.3885	1.0955	2.1729	2.1760	3.1167	3.2682	3.2859	2.7203	2.0619	3.2150
C2	1.5430		1.5500	2.4348	2.3611	2.5349	2.9167	3.6559	2.1981	1.0893	1.0886	2.1842	2.2079	3.3716	2.9249	3.2678	4.3509
C3	2.4470	1.5500		1.5343	2.3322	3.4018	3.9584	4.1810	3.3199	2.1940	2.2127	1.0902	1.0902	2.2027	2.1756	3.2557	4.9223
C4	2.3247	2.4348	1.5343		1.4635	3.0876	3.9807	3.3603	3.2771	3.2293	3.1430	2.1631	2.1904	1.0909	1.1016	2.0770	4.1668
N5	1.4571	2.3611	2.3322	1.4635		2.5235	3.6316	2.7247	2.1055	2.9503	3.2289	2.7999	3.2728	2.1109	2.1506	1.0119	3.6726
C6	1.5341	2.5349	3.4018	3.0876	2.5235		1.2134	1.3554	2.1063	3.3561	2.5284	4.3173	3.8816	4.1157	2.9039	2.6563	1.8749
O7	2.4451	2.9167	3.9584	3.9807	3.6316	1.2134		2.2614	2.8797	3.6761	2.4319	4.9193	4.1998	5.0557	3.6788	3.8611	2.2969
O8	2.3885	3.6559	4.1810	3.3603	2.7247	1.3554	2.2614		2.8594	4.4932	3.8018	5.0703	4.6831	4.1991	2.9971	2.3378	0.9670
H9	1.0955	2.1981	3.3199	3.2771	2.1055	2.1063	2.8797	2.8594		2.3448	2.8053	3.7709	4.2106	4.1192	3.7735	2.5307	3.6416
H10	2.1729	1.0893	2.1940	3.2293	2.9503	3.3561	3.6761	4.4932	2.3448		1.7589	2.3305	2.8955	4.0050	3.9059	3.8886	5.2148
H11	2.1760	1.0886	2.2127	3.1430	3.2289	2.5284	2.4319	3.8018	2.8053	1.7589		2.9823	2.3917	4.1471	3.3073	4.0200	4.2907
H12	3.1167	2.1842	1.0902	2.1631	2.7999	4.3173	4.9193	5.0703	3.7709	2.3305	2.9823		1.7631	2.3963	3.0363	3.7555	5.8780
H13	3.2682	2.2079	1.0902	2.1904	3.2728	3.8816	4.1998	4.6831	4.2106	2.8955	2.3917	1.7631		2.7529	2.3926	4.1029	5.2837
H14	3.2859	3.3716	2.2027	1.0909	2.1109	4.1157	5.0557	4.1991	4.1192	4.0050	4.1471	2.3963	2.7529		1.7714	2.5159	5.0125
H15	2.7203	2.9249	2.1756	1.1016	2.1506	2.9039	3.6788	2.9971	3.7735	3.9059	3.3073	3.0363	2.3926	1.7714		2.4309	3.6280
H16	2.0619	3.2678	3.2557	2.0770	1.0119	2.6563	3.8611	2.3378	2.5307	3.8886	4.0200	3.7555	4.1029	2.5159	2.4309		3.2782
H17	3.2150	4.3509	4.9223	4.1668	3.6726	1.8749	2.2969	0.9670	3.6416	5.2148	4.2907	5.8780	5.2837	5.0125	3.6280	3.2782

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.582	C1	C2	H10	110.075
C1	C2	H11	110.365	C1	N5	C4	105.492
C1	N5	H16	111.991	C1	C6	O7	125.324
C1	C6	O8	111.354	C2	C1	N5	103.770
C2	C1	C6	110.933	C2	C1	H9	111.709
C2	C3	C4	104.258	C2	C3	H12	110.433
C2	C3	H13	112.328	C3	C2	H10	111.266
C3	C2	H11	112.819	C3	C4	N5	102.122
C3	C4	H14	112.998	C3	C4	H15	110.164
C4	C3	H12	109.852	C4	C3	H13	112.037
C4	N5	H16	112.806	N5	C1	C6	115.025
N5	C1	H9	110.345	N5	C4	H14	110.614
N5	C4	H15	113.195	C6	C1	H9	105.232
C6	O8	H17	106.467	O7	C6	O8	123.273
H10	C2	H11	107.734	H12	C3	H13	107.922
H14	C4	H15	107.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: QCISD/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)