CCCBDB calculation results Page

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

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-400.245276
Energy at 298.15K	-400.257752
HF Energy	-398.897841
Nuclear repulsion energy	400.988441

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3642	65.52
2	A	3581	3421	4.17
3	A	3173	3031	17.21
4	A	3144	3004	28.97
5	A	3119	2980	26.96
6	A	3113	2974	28.72
7	A	3097	2959	38.74
8	A	3096	2957	6.39
9	A	3003	2869	62.94
10	A	1836	1754	226.90
11	A	1563	1493	0.32
12	A	1533	1465	5.23
13	A	1512	1444	1.02
14	A	1478	1412	15.85
15	A	1417	1354	13.40
16	A	1404	1341	15.43
17	A	1359	1298	0.26
18	A	1346	1286	4.10
19	A	1341	1281	5.34
20	A	1312	1254	10.90
21	A	1267	1211	5.14
22	A	1255	1199	11.38
23	A	1233	1178	4.30
24	A	1180	1127	253.03
25	A	1156	1105	13.84
26	A	1125	1074	7.27
27	A	1099	1049	11.70
28	A	1006	961	6.92
29	A	979	935	10.36
30	A	954	911	6.60
31	A	929	887	7.59
32	A	909	868	50.46
33	A	864	826	15.99
34	A	809	773	20.81
35	A	753	719	23.43
36	A	690	660	21.19
37	A	638	609	79.77
38	A	595	568	45.08
39	A	546	522	34.46
40	A	460	439	15.43
41	A	360	344	3.51
42	A	268	256	1.31
43	A	140	134	1.07
44	A	70	67	0.16
45	A	28	26	1.17

Unscaled Zero Point Vibrational Energy (zpe) 32275.1 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 30832.4 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/TZVP

A	B	C
0.11284	0.06069	0.05057

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

Geometric Data calculated at QCISD/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.146	0.809
C2	0.923	1.248	0.339
C3	2.000	0.495	-0.482
C4	1.467	-0.940	-0.575
N5	0.726	-1.080	0.678
C6	-1.353	0.178	0.001
O7	-1.883	1.174	-0.421
O8	-1.872	-1.060	-0.158
H9	-0.355	0.295	1.849
H10	1.364	1.749	1.201
H11	0.396	1.998	-0.249
H12	2.955	0.502	0.046
H13	2.153	0.939	-1.467
H14	2.262	-1.685	-0.640
H15	0.823	-1.048	-1.464
H16	0.143	-1.906	0.704
H17	-2.702	-0.953	-0.641

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5431	2.4463	2.3219	1.4559	1.5340	2.4362	2.3902	1.0949	2.1731	2.1790	3.1195	3.2642	3.2843	2.7109	2.0633	3.2170
C2	1.5431		1.5496	2.4335	2.3611	2.5377	2.9087	3.6595	2.1955	1.0900	1.0892	2.1844	2.2071	3.3697	2.9217	3.2698	4.3535
C3	2.4463	1.5496		1.5338	2.3343	3.4017	3.9425	4.1852	3.3191	2.1935	2.2104	1.0911	1.0911	2.2013	2.1748	3.2583	4.9227
C4	2.3219	2.4335	1.5338		1.4627	3.0871	3.9645	3.3672	3.2743	3.2249	3.1442	2.1631	2.1900	1.0912	1.1023	2.0784	4.1697
N5	1.4559	2.3611	2.3343	1.4627		2.5224	3.6192	2.7299	2.1047	2.9470	3.2316	2.8052	3.2730	2.1120	2.1444	1.0113	3.6757
C6	1.5340	2.5377	3.4017	3.0871	2.5224		1.2050	1.3520	2.1041	3.3601	2.5362	4.3198	3.8758	4.1162	2.8952	2.6599	1.8743
O7	2.4362	2.9087	3.9425	3.9645	3.6192	1.2050		2.2495	2.8749	3.6754	2.4297	4.9069	4.1762	5.0401	3.6540	3.8549	2.2901
O8	2.3902	3.6595	4.1852	3.3672	2.7299	1.3520	2.2495		2.8586	4.4961	3.8085	5.0777	4.6809	4.2086	2.9951	2.3500	0.9660
H9	1.0949	2.1955	3.3191	3.2743	2.1047	2.1041	2.8749	2.8586		2.3423	2.8045	3.7746	4.2069	4.1182	3.7640	2.5311	3.6431
H10	2.1731	1.0900	2.1935	3.2249	2.9470	3.3601	3.6754	4.4961	2.3423		1.7615	2.3288	2.8982	3.9987	3.9015	3.8857	5.2184
H11	2.1790	1.0892	2.2104	3.1442	3.2316	2.5362	2.4297	3.8085	2.8045	1.7615		2.9789	2.3859	4.1471	3.3073	4.0266	4.2968
H12	3.1195	2.1844	1.0911	2.1631	2.8052	4.3198	4.9069	5.0777	3.7746	2.3288	2.9789		1.7668	2.3941	3.0371	3.7596	5.8815
H13	3.2642	2.2071	1.0911	2.1900	3.2730	3.8758	4.1762	4.6809	4.2069	2.8982	2.3859	1.7668		2.7532	2.3909	4.1039	5.2761
H14	3.2843	3.3697	2.2013	1.0912	2.1120	4.1162	5.0401	4.2086	4.1182	3.9987	4.1471	2.3941	2.7532		1.7758	2.5179	5.0177
H15	2.7109	2.9217	2.1748	1.1023	2.1444	2.8952	3.6540	2.9951	3.7640	3.9015	3.3073	3.0371	2.3909	1.7758		2.4280	3.6217
H16	2.0633	3.2698	3.2583	2.0784	1.0113	2.6599	3.8549	2.3500	2.5311	3.8857	4.0266	3.7596	4.1039	2.5179	2.4280		3.2885
H17	3.2170	4.3535	4.9227	4.1697	3.6757	1.8743	2.2901	0.9660	3.6431	5.2184	4.2968	5.8815	5.2761	5.0177	3.6217	3.2885

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.555	C1	C2	H10	110.042
C1	C2	H11	110.556	C1	N5	C4	105.413
C1	N5	H16	112.252	C1	C6	O7	125.177
C1	C6	O8	111.677	C2	C1	N5	103.829
C2	C1	C6	111.114	C2	C1	H9	111.531
C2	C3	C4	104.227	C2	C3	H12	110.415
C2	C3	H13	112.233	C3	C2	H10	111.206
C3	C2	H11	112.615	C3	C4	N5	102.313
C3	C4	H14	112.901	C3	C4	H15	110.101
C4	C3	H12	109.836	C4	C3	H13	111.992
C4	N5	H16	113.033	N5	C1	C6	115.028
N5	C1	H9	110.402	N5	C4	H14	110.740
N5	C4	H15	112.691	C6	C1	H9	105.104
C6	O8	H17	106.730	O7	C6	O8	123.122
H10	C2	H11	107.866	H12	C3	H13	108.118
H14	C4	H15	108.105

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: QCISD/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: QCISD/TZVP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)