CCCBDB calculation results Page

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

Energy calculated at MP3/cc-pVTZ

	hartrees
Energy at 0K	-400.450083
Energy at 298.15K
HF Energy	-398.911930
Nuclear repulsion energy	399.832931

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 MP3/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP3/cc-pVTZ

A	B	C
0.11904	0.05832	0.04727

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

Geometric Data calculated at MP3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.146	0.805
C2	0.918	1.248	0.334
C3	1.998	0.493	-0.479
C4	1.462	-0.939	-0.572
N5	0.725	-1.076	0.680
C6	-1.349	0.176	0.002
O7	-1.877	1.164	-0.419
O8	-1.867	-1.054	-0.160
H9	-0.358	0.298	1.840
H10	1.354	1.753	1.190
H11	0.386	1.988	-0.255
H12	2.945	0.498	0.053
H13	2.159	0.934	-1.459
H14	2.253	-1.683	-0.636
H15	0.822	-1.047	-1.458
H16	0.142	-1.896	0.700
H17	-2.693	-0.939	-0.637

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5400	2.4418	2.3157	1.4526	1.5278	2.4236	2.3822	1.0906	2.1682	2.1691	3.1076	3.2601	3.2749	2.7028	2.0540	3.2004
C2	1.5400		1.5483	2.4293	2.3576	2.5295	2.8958	3.6467	2.1902	1.0856	1.0851	2.1794	2.2038	3.3636	2.9132	3.2590	4.3315
C3	2.4418	1.5483		1.5321	2.3299	3.3959	3.9329	4.1752	3.3115	2.1880	2.2094	1.0868	1.0865	2.1969	2.1705	3.2474	4.9069
C4	2.3157	2.4293	1.5321		1.4601	3.0785	3.9499	3.3570	3.2657	3.2194	3.1349	2.1577	2.1865	1.0870	1.0980	2.0686	4.1560
N5	1.4526	2.3576	2.3299	1.4601		2.5159	3.6055	2.7252	2.0992	2.9425	3.2215	2.7929	3.2674	2.1061	2.1407	1.0065	3.6657
C6	1.5278	2.5295	3.3959	3.0785	2.5159		1.1971	1.3440	2.0924	3.3479	2.5219	4.3063	3.8752	4.1029	2.8879	2.6461	1.8590
O7	2.4236	2.8958	3.9329	3.9499	3.6055	1.1971		2.2331	2.8569	3.6577	2.4138	4.8907	4.1747	5.0209	3.6410	3.8332	2.2663
O8	2.3822	3.6467	4.1752	3.3570	2.7252	1.3440	2.2331		2.8476	4.4810	3.7864	5.0607	4.6744	4.1947	2.9862	2.3419	0.9604
H9	1.0906	2.1902	3.3115	3.2657	2.0992	2.0924	2.8569	2.8476		2.3386	2.7924	3.7603	4.1984	4.1077	3.7523	2.5229	3.6221
H10	2.1682	1.0856	2.1880	3.2194	2.9425	3.3479	3.6577	4.4810	2.3386		1.7556	2.3228	2.8878	3.9934	3.8902	3.8762	5.1927
H11	2.1691	1.0851	2.2094	3.1349	3.2215	2.5219	2.4138	3.7864	2.7924	1.7556		2.9769	2.3888	4.1359	3.2936	4.0071	4.2650
H12	3.1076	2.1794	1.0868	2.1577	2.7929	4.3063	4.8907	5.0607	3.7603	2.3228	2.9769		1.7594	2.3903	3.0293	3.7430	5.8590
H13	3.2601	2.2038	1.0865	2.1865	3.2674	3.8752	4.1747	4.6744	4.1984	2.8878	2.3888	1.7594		2.7448	2.3897	4.0917	5.2657
H14	3.2749	3.3636	2.1969	1.0870	2.1061	4.1029	5.0209	4.1947	4.1077	3.9934	4.1359	2.3903	2.7448		1.7678	2.5075	5.0014
H15	2.7028	2.9132	2.1705	1.0980	2.1407	2.8879	3.6410	2.9862	3.7523	3.8902	3.2936	3.0293	2.3897	1.7678		2.4167	3.6116
H16	2.0540	3.2590	3.2474	2.0686	1.0065	2.6461	3.8332	2.3419	2.5229	3.8762	4.0071	3.7430	4.0917	2.5075	2.4167		3.2770
H17	3.2004	4.3315	4.9069	4.1560	3.6657	1.8590	2.2663	0.9604	3.6221	5.1927	4.2650	5.8590	5.2657	5.0014	3.6116	3.2770

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.495	C1	C2	H10	110.129
C1	C2	H11	110.234	C1	N5	C4	105.313
C1	N5	H16	112.003	C1	C6	O7	125.153
C1	C6	O8	111.938	C2	C1	N5	103.921
C2	C1	C6	111.079	C2	C1	H9	111.585
C2	C3	C4	104.119	C2	C3	H12	110.369
C2	C3	H13	112.342	C3	C2	H10	111.128
C3	C2	H11	112.889	C3	C4	N5	102.245
C3	C4	H14	112.923	C3	C4	H15	110.138
C4	C3	H12	109.783	C4	C3	H13	112.101
C4	N5	H16	112.692	N5	C1	C6	115.130
N5	C1	H9	110.449	N5	C4	H14	110.700
N5	C4	H15	112.850	C6	C1	H9	104.855
C6	O8	H17	106.364	O7	C6	O8	122.891
H10	C2	H11	107.953	H12	C3	H13	108.101
H14	C4	H15	108.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP3/cc-pVTZ

States and conformations

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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: MP3/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)