CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/cc-pVTZ

	hartrees
Energy at 0K	-400.573485
Energy at 298.15K
HF Energy	-398.912375
Nuclear repulsion energy	401.571903

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=FULL/cc-pVTZ

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

A	B	C
0.12017	0.05887	0.04771

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

Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.148	0.805
C2	0.915	1.242	0.333
C3	1.985	0.487	-0.480
C4	1.444	-0.936	-0.573
N5	0.720	-1.070	0.681
C6	-1.336	0.176	0.000
O7	-1.865	1.161	-0.418
O8	-1.853	-1.050	-0.159
H9	-0.358	0.303	1.835
H10	1.355	1.744	1.184
H11	0.384	1.978	-0.254
H12	2.929	0.486	0.050
H13	2.146	0.926	-1.457
H14	2.228	-1.680	-0.645
H15	0.798	-1.036	-1.450
H16	0.136	-1.887	0.705
H17	-2.677	-0.935	-0.634

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5323	2.4297	2.3033	1.4465	1.5182	2.4122	2.3704	1.0866	2.1587	2.1585	3.0904	3.2461	3.2604	2.6844	2.0461	3.1866
C2	1.5323		1.5415	2.4178	2.3466	2.5128	2.8804	3.6270	2.1813	1.0815	1.0812	2.1698	2.1950	3.3497	2.8952	3.2457	4.3106
C3	2.4297	1.5415		1.5252	2.3183	3.3699	3.9085	4.1463	3.2990	2.1788	2.1993	1.0827	1.0824	2.1872	2.1605	3.2340	4.8768
C4	2.3033	2.4178	1.5252		1.4545	3.0491	3.9209	3.3249	3.2531	3.2059	3.1178	2.1476	2.1772	1.0827	1.0940	2.0612	4.1222
N5	1.4465	2.3466	2.3183	1.4545		2.4991	3.5875	2.7065	2.0927	2.9284	3.2068	2.7744	3.2540	2.0986	2.1331	1.0042	3.6458
C6	1.5182	2.5128	3.3699	3.0491	2.4991		1.1938	1.3399	2.0836	3.3319	2.5047	4.2763	3.8482	4.0696	2.8509	2.6304	1.8538
O7	2.4122	2.8804	3.9085	3.9209	3.5875	1.1938		2.2266	2.8437	3.6431	2.3985	4.8633	4.1494	4.9872	3.6032	3.8151	2.2590
O8	2.3704	3.6270	4.1463	3.3249	2.7065	1.3399	2.2266		2.8361	4.4607	3.7664	5.0262	4.6450	4.1570	2.9486	2.3240	0.9588
H9	1.0866	2.1813	3.2990	3.2531	2.0927	2.0836	2.8437	2.8361		2.3308	2.7793	3.7444	4.1824	4.0951	3.7313	2.5133	3.6075
H10	2.1587	1.0815	2.1788	3.2059	2.9284	3.3319	3.6431	4.4607	2.3308		1.7511	2.3124	2.8755	3.9791	3.8699	3.8597	5.1715
H11	2.1585	1.0812	2.1993	3.1178	3.2068	2.5047	2.3985	3.7664	2.7793	1.7511		2.9657	2.3783	4.1155	3.2691	3.9903	4.2437
H12	3.0904	2.1698	1.0827	2.1476	2.7744	4.2763	4.8633	5.0262	3.7444	2.3124	2.9657		1.7540	2.3803	3.0171	3.7224	5.8236
H13	3.2461	2.1950	1.0824	2.1772	3.2540	3.8482	4.1494	4.6450	4.1824	2.8755	2.3783	1.7540		2.7308	2.3800	4.0771	5.2349
H14	3.2604	3.3497	2.1872	1.0827	2.0986	4.0696	4.9872	4.1570	4.0951	3.9791	4.1155	2.3803	2.7308		1.7623	2.4980	4.9611
H15	2.6844	2.8952	2.1605	1.0940	2.1331	2.8509	3.6032	2.9486	3.7313	3.8699	3.2691	3.0171	2.3800	1.7623		2.4097	3.5715
H16	2.0461	3.2457	3.2340	2.0612	1.0042	2.6304	3.8151	2.3240	2.5133	3.8597	3.9903	3.7224	4.0771	2.4980	2.4097		3.2579
H17	3.1866	4.3106	4.8768	4.1222	3.6458	1.8538	2.2590	0.9588	3.6075	5.1715	4.2437	5.8236	5.2349	4.9611	3.5715	3.2579

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.454	C1	C2	H10	110.163
C1	C2	H11	110.168	C1	N5	C4	105.119
C1	N5	H16	111.948	C1	C6	O7	125.177
C1	C6	O8	111.909	C2	C1	N5	103.917
C2	C1	C6	110.921	C2	C1	H9	111.665
C2	C3	C4	104.071	C2	C3	H12	110.326
C2	C3	H13	112.376	C3	C2	H10	111.110
C3	C2	H11	112.798	C3	C4	N5	102.134
C3	C4	H14	112.905	C3	C4	H15	110.055
C4	C3	H12	109.705	C4	C3	H13	112.107
C4	N5	H16	112.640	N5	C1	C6	114.882
N5	C1	H9	110.606	N5	C4	H14	110.756
N5	C4	H15	112.881	C6	C1	H9	105.030
C6	O8	H17	106.315	O7	C6	O8	122.883
H10	C2	H11	108.126	H12	C3	H13	108.219
H14	C4	H15	108.118

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)