CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G(2df,p)

	hartrees
Energy at 0K	-400.270275
Energy at 298.15K
HF Energy	-398.808283
Nuclear repulsion energy	399.908767

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G(2df,p)

A	B	C
0.11778	0.05885	0.04771

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

Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.152	0.811
C2	0.918	1.252	0.332
C3	1.992	0.491	-0.487
C4	1.448	-0.942	-0.573
N5	0.724	-1.071	0.689
C6	-1.349	0.177	0.005
O7	-1.880	1.164	-0.422
O8	-1.846	-1.061	-0.161
H9	-0.356	0.307	1.852
H10	1.361	1.762	1.187
H11	0.382	1.995	-0.258
H12	2.947	0.495	0.040
H13	2.151	0.929	-1.473
H14	2.237	-1.694	-0.641
H15	0.799	-1.052	-1.456
H16	0.135	-1.891	0.714
H17	-2.670	-0.954	-0.647

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5419	2.4432	2.3149	1.4528	1.5293	2.4280	2.3757	1.0956	2.1738	2.1739	3.1129	3.2655	3.2780	2.7044	2.0542	3.1960
C2	1.5419		1.5504	2.4323	2.3590	2.5304	2.8995	3.6380	2.1972	1.0897	1.0892	2.1850	2.2092	3.3712	2.9193	3.2625	4.3243
C3	2.4432	1.5504		1.5350	2.3302	3.3916	3.9308	4.1525	3.3192	2.1944	2.2149	1.0908	1.0904	2.2036	2.1775	3.2508	4.8830
C4	2.3149	2.4323	1.5350		1.4605	3.0682	3.9419	3.3222	3.2705	3.2277	3.1404	2.1644	2.1919	1.0915	1.1017	2.0699	4.1188
N5	1.4528	2.3590	2.3302	1.4605		2.5147	3.6071	2.7069	2.1022	2.9468	3.2271	2.7950	3.2724	2.1080	2.1464	1.0102	3.6489
C6	1.5293	2.5304	3.3916	3.0682	2.5147		1.1991	1.3445	2.1007	3.3550	2.5239	4.3076	3.8728	4.0961	2.8746	2.6428	1.8572
O7	2.4280	2.8995	3.9308	3.9419	3.6071	1.1991		2.2402	2.8683	3.6682	2.4158	4.8950	4.1724	5.0166	3.6278	3.8323	2.2716
O8	2.3757	3.6380	4.1525	3.3222	2.7069	1.3445	2.2402		2.8537	4.4806	3.7830	5.0427	4.6534	4.1595	2.9454	2.3196	0.9620
H9	1.0956	2.1972	3.3192	3.2705	2.1022	2.1007	2.8683	2.8537		2.3474	2.8009	3.7715	4.2100	4.1157	3.7584	2.5234	3.6313
H10	2.1738	1.0897	2.1944	3.2277	2.9468	3.3550	3.6682	4.4806	2.3474		1.7610	2.3310	2.8966	4.0062	3.9015	3.8830	5.1954
H11	2.1739	1.0892	2.2149	3.1404	3.2271	2.5239	2.4158	3.7830	2.8009	1.7610		2.9861	2.3957	4.1464	3.3005	4.0137	4.2617
H12	3.1129	2.1850	1.0908	2.1644	2.7950	4.3076	4.8950	5.0427	3.7715	2.3310	2.9861		1.7642	2.3991	3.0401	3.7488	5.8407
H13	3.2655	2.2092	1.0904	2.1919	3.2724	3.8728	4.1724	4.6534	4.2100	2.8966	2.3957	1.7642		2.7530	2.3980	4.0992	5.2408
H14	3.2780	3.3712	2.2036	1.0915	2.1080	4.0961	5.0166	4.1595	4.1157	4.0062	4.1464	2.3991	2.7530		1.7732	2.5090	4.9622
H15	2.7044	2.9193	2.1775	1.1017	2.1464	2.8746	3.6278	2.9454	3.7584	3.9015	3.3005	3.0401	2.3980	1.7732		2.4206	3.5637
H16	2.0542	3.2625	3.2508	2.0699	1.0102	2.6428	3.8323	2.3196	2.5234	3.8830	4.0137	3.7488	4.0992	2.5090	2.4206		3.2552
H17	3.1960	4.3243	4.8830	4.1188	3.6489	1.8572	2.2716	0.9620	3.6313	5.1954	4.2617	5.8407	5.2408	4.9622	3.5637	3.2552

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.386	C1	C2	H10	110.201
C1	C2	H11	110.236	C1	N5	C4	105.231
C1	N5	H16	111.770	C1	C6	O7	125.282
C1	C6	O8	111.356	C2	C1	N5	103.905
C2	C1	C6	110.958	C2	C1	H9	111.713
C2	C3	C4	104.063	C2	C3	H12	110.433
C2	C3	H13	112.391	C3	C2	H10	111.245
C3	C2	H11	112.929	C3	C4	N5	102.110
C3	C4	H14	112.984	C3	C4	H15	110.274
C4	C3	H12	109.885	C4	C3	H13	112.096
C4	N5	H16	112.531	N5	C1	C6	114.951
N5	C1	H9	110.375	N5	C4	H14	110.551
N5	C4	H15	113.056	C6	C1	H9	105.116
C6	O8	H17	106.072	O7	C6	O8	123.358
H10	C2	H11	107.837	H12	C3	H13	107.959
H14	C4	H15	107.899

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)