CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-400.066097
Energy at 298.15K	-400.078678
HF Energy	-398.796507
Nuclear repulsion energy	397.554466

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3823	3657	74.09
2	A	3579	3424	5.51
3	A	3178	3040	17.50
4	A	3152	3016	15.00
5	A	3130	2995	33.34
6	A	3120	2985	33.57
7	A	3098	2964	21.22
8	A	3082	2948	18.69
9	A	2994	2865	64.97
10	A	1906	1824	236.16
11	A	1531	1464	0.83
12	A	1511	1445	3.99
13	A	1488	1423	1.38
14	A	1473	1409	22.93
15	A	1415	1353	31.70
16	A	1392	1331	5.88
17	A	1349	1291	12.81
18	A	1343	1285	3.81
19	A	1328	1271	2.15
20	A	1282	1226	16.74
21	A	1262	1207	0.75
22	A	1238	1185	16.01
23	A	1223	1170	110.03
24	A	1206	1154	134.89
25	A	1170	1120	9.65
26	A	1118	1070	2.15
27	A	1097	1049	3.61
28	A	1020	975	3.60
29	A	988	946	10.59
30	A	951	909	8.35
31	A	939	898	30.70
32	A	926	886	34.38
33	A	862	825	13.99
34	A	793	759	1.94
35	A	771	737	35.71
36	A	682	652	85.65
37	A	629	602	54.85
38	A	600	574	13.38
39	A	519	496	16.26
40	A	511	489	27.00
41	A	369	353	1.73
42	A	272	260	2.72
43	A	188	180	0.36
44	A	55	53	0.09
45	A	41	39	1.39

Unscaled Zero Point Vibrational Energy (zpe) 32299.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 30900.8 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 CCD/cc-pVDZ

A	B	C
0.11734	0.05797	0.04687

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.150	0.808
C2	0.922	1.258	0.333
C3	2.008	0.496	-0.483
C4	1.468	-0.945	-0.573
N5	0.730	-1.077	0.686
C6	-1.360	0.176	0.001
O7	-1.898	1.170	-0.421
O8	-1.864	-1.068	-0.159
H9	-0.359	0.303	1.861
H10	1.365	1.774	1.201
H11	0.385	2.009	-0.266
H12	2.971	0.503	0.056
H13	2.172	0.940	-1.479
H14	2.270	-1.701	-0.635
H15	0.822	-1.058	-1.474
H16	0.136	-1.905	0.706
H17	-2.696	-0.955	-0.642

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5494	2.4546	2.3266	1.4593	1.5384	2.4422	2.3886	1.1072	2.1903	2.1913	3.1340	3.2865	3.3004	2.7261	2.0658	3.2123
C2	1.5494		1.5568	2.4435	2.3693	2.5476	2.9212	3.6625	2.2110	1.1023	1.1014	2.2006	2.2244	3.3920	2.9398	3.2802	4.3519
C3	2.4546	1.5568		1.5417	2.3401	3.4172	3.9641	4.1879	3.3366	2.2091	2.2292	1.1035	1.1032	2.2180	2.1924	3.2683	4.9248
C4	2.3266	2.4435	1.5417		1.4658	3.0954	3.9781	3.3593	3.2891	3.2480	3.1612	2.1795	2.2073	1.1037	1.1147	2.0810	4.1641
N5	1.4593	2.3693	2.3401	1.4658		2.5312	3.6306	2.7279	2.1140	2.9660	3.2483	2.8136	3.2927	2.1228	2.1627	1.0187	3.6761
C6	1.5384	2.5476	3.4172	3.0954	2.5312		1.2063	1.3514	2.1158	3.3793	2.5447	4.3434	3.9053	4.1352	2.9084	2.6584	1.8645
O7	2.4422	2.9212	3.9641	3.9781	3.6306	1.2063		2.2530	2.8855	3.6940	2.4374	4.9376	4.2121	5.0653	3.6705	3.8554	2.2801
O8	2.3886	3.6625	4.1879	3.3593	2.7279	1.3514	2.2530		2.8673	4.5112	3.8124	5.0878	4.6973	4.2084	2.9901	2.3346	0.9685
H9	1.1072	2.2110	3.3366	3.2891	2.1140	2.1158	2.8855	2.8673		2.3611	2.8266	3.7932	4.2393	4.1418	3.7907	2.5402	3.6473
H10	2.1903	1.1023	2.2091	3.2480	2.9660	3.3793	3.6940	4.5112	2.3611		1.7800	2.3462	2.9204	4.0327	3.9337	3.9102	5.2282
H11	2.1913	1.1014	2.2292	3.1612	3.2483	2.5447	2.4374	3.8124	2.8266	1.7800		3.0100	2.4101	4.1776	3.3257	4.0407	4.2914
H12	3.1340	2.2006	1.1035	2.1795	2.8136	4.3434	4.9376	5.0878	3.7932	2.3462	3.0100		1.7848	2.4136	3.0655	3.7755	5.8925
H13	3.2865	2.2244	1.1032	2.2073	3.2927	3.9053	4.2121	4.6973	4.2393	2.9204	2.4101	1.7848		2.7747	2.4124	4.1252	5.2907
H14	3.3004	3.3920	2.2180	1.1037	2.1228	4.1352	5.0653	4.2084	4.1418	4.0327	4.1776	2.4136	2.7747		1.7926	2.5279	5.0211
H15	2.7261	2.9398	2.1924	1.1147	2.1627	2.9084	3.6705	2.9901	3.7907	3.9337	3.3257	3.0655	2.4124	1.7926		2.4372	3.6161
H16	2.0658	3.2802	3.2683	2.0810	1.0187	2.6584	3.8554	2.3346	2.5402	3.9102	4.0407	3.7755	4.1252	2.5279	2.4372		3.2774
H17	3.2123	4.3519	4.9248	4.1641	3.6761	1.8645	2.2801	0.9685	3.6473	5.2282	4.2914	5.8925	5.2907	5.0211	3.6161	3.2774

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.413	C1	C2	H10	110.237
C1	C2	H11	110.367	C1	N5	C4	105.387
C1	N5	H16	111.721	C1	C6	O7	125.265
C1	C6	O8	111.328	C2	C1	N5	103.859
C2	C1	C6	111.187	C2	C1	H9	111.577
C2	C3	C4	104.109	C2	C3	H12	110.462
C2	C3	H13	112.369	C3	C2	H10	111.203
C3	C2	H11	112.867	C3	C4	N5	102.147
C3	C4	H14	112.906	C3	C4	H15	110.211
C4	C3	H12	109.860	C4	C3	H13	112.074
C4	N5	H16	112.526	N5	C1	C6	115.192
N5	C1	H9	110.154	N5	C4	H14	110.626
N5	C4	H15	113.184	C6	C1	H9	105.040
C6	O8	H17	105.784	O7	C6	O8	123.391
H10	C2	H11	107.757	H12	C3	H13	107.953
H14	C4	H15	107.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)