CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/TZVP

	hartrees
Energy at 0K	-400.384014
Energy at 298.15K
HF Energy	-398.898384
Nuclear repulsion energy	401.494804

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 CCSD=FULL/TZVP

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/TZVP

A	B	C
0.11316	0.06083	0.05071

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

Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.146	0.809
C2	0.924	1.247	0.340
C3	1.997	0.492	-0.483
C4	1.461	-0.940	-0.576
N5	0.723	-1.079	0.678
C6	-1.350	0.179	0.001
O7	-1.878	1.173	-0.422
O8	-1.871	-1.057	-0.157
H9	-0.354	0.296	1.849
H10	1.367	1.745	1.201
H11	0.398	1.997	-0.247
H12	2.952	0.497	0.043
H13	2.149	0.936	-1.467
H14	2.253	-1.686	-0.642
H15	0.816	-1.046	-1.462
H16	0.139	-1.904	0.704
H17	-2.700	-0.949	-0.640

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5417	2.4437	2.3186	1.4543	1.5318	2.4321	2.3874	1.0940	2.1712	2.1770	3.1165	3.2607	3.2806	2.7064	2.0614	3.2137
C2	1.5417		1.5482	2.4310	2.3590	2.5349	2.9044	3.6554	2.1937	1.0891	1.0882	2.1825	2.2051	3.3666	2.9183	3.2672	4.3491
C3	2.4437	1.5482		1.5325	2.3323	3.3959	3.9341	4.1786	3.3166	2.1916	2.2083	1.0902	1.0901	2.1994	2.1728	3.2558	4.9152
C4	2.3186	2.4310	1.5325		1.4613	3.0797	3.9540	3.3595	3.2710	3.2216	3.1412	2.1612	2.1882	1.0903	1.1013	2.0766	4.1609
N5	1.4543	2.3590	2.3323	1.4613		2.5179	3.6124	2.7253	2.1030	2.9437	3.2290	2.8024	3.2704	2.1102	2.1424	1.0108	3.6705
C6	1.5318	2.5349	3.3959	3.0797	2.5179		1.2026	1.3500	2.1020	3.3576	2.5343	4.3136	3.8692	4.1078	2.8861	2.6550	1.8725
O7	2.4321	2.9044	3.9341	3.9540	3.6124	1.2026		2.2452	2.8716	3.6727	2.4266	4.8987	4.1667	5.0286	3.6412	3.8476	2.2864
O8	2.3874	3.6554	4.1786	3.3595	2.7253	1.3500	2.2452		2.8554	4.4917	3.8052	5.0703	4.6736	4.1997	2.9861	2.3451	0.9655
H9	1.0940	2.1937	3.3166	3.2710	2.1030	2.1020	2.8716	2.8554		2.3408	2.8015	3.7723	4.2032	4.1150	3.7588	2.5287	3.6397
H10	2.1712	1.0891	2.1916	3.2216	2.9437	3.3576	3.6727	4.4917	2.3408		1.7602	2.3268	2.8959	3.9950	3.8972	3.8820	5.2141
H11	2.1770	1.0882	2.2083	3.1412	3.2290	2.5343	2.4266	3.8052	2.8015	1.7602		2.9763	2.3837	4.1432	3.3036	4.0236	4.2933
H12	3.1165	2.1825	1.0902	2.1612	2.8024	4.3136	4.8987	5.0703	3.7723	2.3268	2.9763		1.7654	2.3922	3.0346	3.7563	5.8734
H13	3.2607	2.2051	1.0901	2.1882	3.2704	3.8692	4.1667	4.6736	4.2032	2.8959	2.3837	1.7654		2.7507	2.3891	4.1008	5.2676
H14	3.2806	3.3666	2.1994	1.0903	2.1102	4.1078	5.0286	4.1997	4.1150	3.9950	4.1432	2.3922	2.7507		1.7743	2.5157	5.0074
H15	2.7064	2.9183	2.1728	1.1013	2.1424	2.8861	3.6412	2.9861	3.7588	3.8972	3.3036	3.0346	2.3891	1.7743		2.4256	3.6112
H16	2.0614	3.2672	3.2558	2.0766	1.0108	2.6550	3.8476	2.3451	2.5287	3.8820	4.0236	3.7563	4.1008	2.5157	2.4256		3.2830
H17	3.2137	4.3491	4.9152	4.1609	3.6705	1.8725	2.2864	0.9655	3.6397	5.2141	4.2933	5.8734	5.2676	5.0074	3.6112	3.2830

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.531	C1	C2	H10	110.044
C1	C2	H11	110.562	C1	N5	C4	105.353
C1	N5	H16	112.236	C1	C6	O7	125.172
C1	C6	O8	111.720	C2	C1	N5	103.847
C2	C1	C6	111.124	C2	C1	H9	111.542
C2	C3	C4	104.207	C2	C3	H12	110.417
C2	C3	H13	112.231	C3	C2	H10	111.206
C3	C2	H11	112.610	C3	C4	N5	102.319
C3	C4	H14	112.897	C3	C4	H15	110.096
C4	C3	H12	109.834	C4	C3	H13	112.000
C4	N5	H16	113.013	N5	C1	C6	114.933
N5	C1	H9	110.433	N5	C4	H14	110.747
N5	C4	H15	112.686	C6	C1	H9	105.130
C6	O8	H17	106.759	O7	C6	O8	123.087
H10	C2	H11	107.885	H12	C3	H13	108.131
H14	C4	H15	108.107

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CCSD=FULL/TZVP

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: CCSD=FULL/TZVP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)