CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-397.376360
Energy at 298.15K	-397.388795
HF Energy	-396.536520
Nuclear repulsion energy	394.626202

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3547	3449	16.02
2	A	3457	3362	2.21
3	A	3149	3062	14.98
4	A	3124	3037	12.64
5	A	3103	3017	21.21
6	A	3095	3009	27.21
7	A	3077	2992	16.37
8	A	3068	2983	10.27
9	A	2975	2893	50.63
10	A	1811	1761	128.04
11	A	1595	1551	2.22
12	A	1582	1538	8.88
13	A	1561	1518	1.39
14	A	1490	1449	13.41
15	A	1404	1365	13.13
16	A	1397	1359	13.21
17	A	1380	1342	1.21
18	A	1369	1331	2.56
19	A	1363	1325	11.03
20	A	1301	1265	1.56
21	A	1271	1236	4.61
22	A	1244	1209	10.64
23	A	1227	1193	0.28
24	A	1151	1119	15.45
25	A	1126	1095	180.62
26	A	1107	1076	68.38
27	A	1080	1050	27.97
28	A	1013	985	20.82
29	A	954	928	6.39
30	A	917	892	0.17
31	A	889	864	9.93
32	A	884	859	35.32
33	A	853	830	17.70
34	A	784	762	10.52
35	A	733	713	38.71
36	A	660	642	67.18
37	A	618	601	110.74
38	A	586	570	36.16
39	A	525	511	20.50
40	A	487	473	37.36
41	A	364	354	3.64
42	A	279	272	2.45
43	A	178	174	0.89
44	A	67	65	0.56
45	A	19	18	0.38

Unscaled Zero Point Vibrational Energy (zpe) 31932.4 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 31047.9 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 CCD/3-21G

A	B	C
0.11241	0.05839	0.04725

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

Geometric Data calculated at CCD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.063	0.154	0.833
C2	0.913	1.269	0.345
C3	2.015	0.506	-0.481
C4	1.487	-0.957	-0.581
N5	0.706	-1.101	0.681
C6	-1.353	0.190	-0.000
O7	-1.890	1.198	-0.442
O8	-1.862	-1.082	-0.160
H9	-0.358	0.307	1.884
H10	1.355	1.784	1.206
H11	0.372	2.009	-0.255
H12	2.968	0.520	0.060
H13	2.173	0.951	-1.471
H14	2.295	-1.697	-0.633
H15	0.862	-1.064	-1.490
H16	0.118	-1.936	0.715
H17	-2.711	-1.063	-0.664

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5601	2.4825	2.3736	1.4794	1.5362	2.4602	2.3976	1.1024	2.1921	2.1940	3.1490	3.3068	3.3367	2.7807	2.1006	3.2762
C2	1.5601		1.5742	2.4784	2.4032	2.5336	2.9120	3.6717	2.2160	1.0961	1.0956	2.2060	2.2323	3.4158	2.9687	3.3229	4.4260
C3	2.4825	1.5742		1.5577	2.3759	3.4164	3.9654	4.2010	3.3555	2.2170	2.2383	1.0966	1.0968	2.2261	2.1933	3.3148	4.9822
C4	2.3736	2.4784	1.5577		1.4916	3.1176	4.0082	3.3777	3.3281	3.2747	3.1853	2.1875	2.2134	1.0973	1.1083	2.1248	4.2002
N5	1.4794	2.4032	2.3759	1.4916		2.5237	3.6446	2.7016	2.1353	3.0037	3.2653	2.8517	3.3154	2.1466	2.1769	1.0213	3.6719
C6	1.5362	2.5336	3.4164	3.1176	2.5237		1.2245	1.3789	2.1334	3.3656	2.5198	4.3343	3.8950	4.1559	2.9492	2.6819	1.9631
O7	2.4602	2.9120	3.9654	4.0082	3.6446	1.2245		2.2972	2.9236	3.6858	2.4098	4.9308	4.1978	5.0925	3.7130	3.8972	2.4155
O8	2.3976	3.6717	4.2010	3.3777	2.7016	1.3789	2.2972		2.8919	4.5192	3.8145	5.0933	4.7037	4.2287	3.0311	2.3266	0.9877
H9	1.1024	2.2160	3.3555	3.3281	2.1353	2.1334	2.9236	2.8919		2.3614	2.8295	3.7993	4.2508	4.1700	3.8403	2.5727	3.7283
H10	2.1921	1.0961	2.2170	3.2747	3.0037	3.3656	3.6858	4.5192	2.3614		1.7753	2.3483	2.9200	4.0482	3.9525	3.9506	5.3038
H11	2.1940	1.0956	2.2383	3.1853	3.2653	2.5198	2.4098	3.8145	2.8295	1.7753		3.0099	2.4165	4.1929	3.3479	4.0703	4.3710
H12	3.1490	2.2060	1.0966	2.1875	2.8517	4.3343	4.9308	5.0933	3.7993	2.3483	3.0099		1.7784	2.4188	3.0576	3.8189	5.9398
H13	3.3068	2.2323	1.0968	2.2134	3.3154	3.8950	4.1978	4.7037	4.2508	2.9200	2.4165	1.7784		2.7804	2.4037	4.1632	5.3434
H14	3.3367	3.4158	2.2261	1.0973	2.1466	4.1559	5.0925	4.2287	4.1700	4.0482	4.1929	2.4188	2.7804		1.7861	2.5720	5.0460
H15	2.7807	2.9687	2.1933	1.1083	2.1769	2.9492	3.7130	3.0311	3.8403	3.9525	3.3479	3.0576	2.4037	1.7861		2.4853	3.6669
H16	2.1006	3.3229	3.3148	2.1248	1.0213	2.6819	3.8972	2.3266	2.5727	3.9506	4.0703	3.8189	4.1632	2.5720	2.4853		3.2657
H17	3.2762	4.4260	4.9822	4.2002	3.6719	1.9631	2.4155	0.9877	3.7283	5.3038	4.3710	5.9398	5.3434	5.0460	3.6669	3.2657

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.756	C1	C2	H10	110.007
C1	C2	H11	110.182	C1	N5	C4	106.055
C1	N5	H16	113.001	C1	C6	O7	125.663
C1	C6	O8	110.554	C2	C1	N5	104.466
C2	C1	C6	109.826	C2	C1	H9	111.519
C2	C3	C4	104.617	C2	C3	H12	110.086
C2	C3	H13	112.155	C3	C2	H10	110.974
C3	C2	H11	112.709	C3	C4	N5	102.341
C3	C4	H14	112.803	C3	C4	H15	109.558
C4	C3	H12	109.781	C4	C3	H13	111.816
C4	N5	H16	114.154	N5	C1	C6	113.615
N5	C1	H9	110.754	N5	C4	H14	111.109
N5	C4	H15	112.884	C6	C1	H9	106.752
C6	O8	H17	111.016	O7	C6	O8	123.760
H10	C2	H11	108.190	H12	C3	H13	108.351
H14	C4	H15	108.145

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CCD/3-21G

States and conformations

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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: CCD/3-21G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)