CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-400.094269
Energy at 298.15K	-400.106842
HF Energy	-398.796234
Nuclear repulsion energy	397.671744

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3799	3799	70.21
2	A	3570	3570	5.00
3	A	3175	3175	17.74
4	A	3148	3148	16.15
5	A	3128	3128	33.19
6	A	3118	3118	35.61
7	A	3096	3096	22.14
8	A	3081	3081	18.47
9	A	2988	2988	67.59
10	A	1879	1879	227.82
11	A	1530	1530	0.84
12	A	1511	1511	4.16
13	A	1487	1487	0.95
14	A	1470	1470	21.99
15	A	1410	1410	28.81
16	A	1389	1389	5.76
17	A	1347	1347	11.80
18	A	1341	1341	4.72
19	A	1327	1327	2.05
20	A	1279	1279	14.23
21	A	1261	1261	0.73
22	A	1237	1237	13.77
23	A	1219	1219	68.71
24	A	1202	1202	172.78
25	A	1167	1167	10.29
26	A	1117	1117	2.28
27	A	1095	1095	3.83
28	A	1018	1018	4.10
29	A	986	986	10.55
30	A	949	949	7.07
31	A	938	938	31.46
32	A	924	924	35.33
33	A	861	861	14.21
34	A	792	792	1.85
35	A	768	768	35.00
36	A	682	682	87.07
37	A	628	628	51.81
38	A	598	598	13.69
39	A	516	516	16.17
40	A	510	510	26.94
41	A	369	369	1.74
42	A	272	272	2.73
43	A	189	189	0.35
44	A	57	57	0.09
45	A	40	40	1.40

Unscaled Zero Point Vibrational Energy (zpe) 32232.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32232.3 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 CCSD=FULL/cc-pVDZ

A	B	C
0.11729	0.05807	0.04694

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

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.150	0.809
C2	0.921	1.257	0.333
C3	2.005	0.497	-0.484
C4	1.465	-0.943	-0.574
N5	0.730	-1.076	0.687
C6	-1.358	0.176	0.001
O7	-1.898	1.171	-0.421
O8	-1.859	-1.070	-0.159
H9	-0.359	0.303	1.861
H10	1.364	1.773	1.200
H11	0.382	2.007	-0.265
H12	2.968	0.503	0.053
H13	2.168	0.941	-1.479
H14	2.266	-1.699	-0.638
H15	0.818	-1.055	-1.474
H16	0.137	-1.904	0.707
H17	-2.691	-0.957	-0.643

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5480	2.4527	2.3250	1.4587	1.5376	2.4438	2.3873	1.1064	2.1883	2.1892	3.1315	3.2839	3.2985	2.7238	2.0648	3.2108
C2	1.5480		1.5557	2.4416	2.3676	2.5447	2.9201	3.6592	2.2098	1.1016	1.1007	2.1993	2.2227	3.3900	2.9367	3.2782	4.3480
C3	2.4527	1.5557		1.5404	2.3383	3.4129	3.9615	4.1822	3.3348	2.2078	2.2277	1.1028	1.1025	2.2165	2.1905	3.2662	4.9185
C4	2.3250	2.4416	1.5404		1.4653	3.0911	3.9757	3.3526	3.2875	3.2460	3.1583	2.1780	2.2054	1.1029	1.1142	2.0802	4.1571
N5	1.4587	2.3676	2.3383	1.4653		2.5295	3.6313	2.7243	2.1132	2.9638	3.2459	2.8110	3.2904	2.1218	2.1623	1.0186	3.6729
C6	1.5376	2.5447	3.4129	3.0911	2.5295		1.2086	1.3523	2.1150	3.3765	2.5409	4.3389	3.9001	4.1302	2.9027	2.6566	1.8640
O7	2.4438	2.9201	3.9615	3.9757	3.6313	1.2086		2.2564	2.8867	3.6927	2.4345	4.9349	4.2079	5.0621	3.6661	3.8560	2.2812
O8	2.3873	3.6592	4.1822	3.3526	2.7243	1.3523	2.2564		2.8666	4.5081	3.8089	5.0815	4.6908	4.2003	2.9822	2.3304	0.9691
H9	1.1064	2.2098	3.3348	3.2875	2.1132	2.1150	2.8867	2.8666		2.3598	2.8243	3.7914	4.2366	4.1403	3.7879	2.5388	3.6465
H10	2.1883	1.1016	2.2078	3.2460	2.9638	3.3765	3.6927	4.5081	2.3598		1.7791	2.3453	2.9184	4.0310	3.9304	3.9077	5.2246
H11	2.1892	1.1007	2.2277	3.1583	3.2459	2.5409	2.4345	3.8089	2.8243	1.7791		3.0084	2.4082	4.1743	3.3213	4.0378	4.2868
H12	3.1315	2.1993	1.1028	2.1780	2.8110	4.3389	4.9349	5.0815	3.7914	2.3453	3.0084		1.7838	2.4124	3.0634	3.7728	5.8859
H13	3.2839	2.2227	1.1025	2.2054	3.2904	3.9001	4.2079	4.6908	4.2366	2.9184	2.4082	1.7838		2.7724	2.4100	4.1227	5.2831
H14	3.2985	3.3900	2.2165	1.1029	2.1218	4.1302	5.0621	4.2003	4.1403	4.0310	4.1743	2.4124	2.7724		1.7916	2.5267	5.0126
H15	2.7238	2.9367	2.1905	1.1142	2.1623	2.9027	3.6661	2.9822	3.7879	3.9304	3.3213	3.0634	2.4100	1.7916		2.4369	3.6073
H16	2.0648	3.2782	3.2662	2.0802	1.0186	2.6566	3.8560	2.3304	2.5388	3.9077	4.0378	3.7728	4.1227	2.5267	2.4369		3.2740
H17	3.2108	4.3480	4.9185	4.1571	3.6729	1.8640	2.2812	0.9691	3.6465	5.2246	4.2868	5.8859	5.2831	5.0126	3.6073	3.2740

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.415	C1	C2	H10	110.222
C1	C2	H11	110.339	C1	N5	C4	105.341
C1	N5	H16	111.693	C1	C6	O7	125.292
C1	C6	O8	111.237	C2	C1	N5	103.857
C2	C1	C6	111.118	C2	C1	H9	111.624
C2	C3	C4	104.111	C2	C3	H12	110.479
C2	C3	H13	112.352	C3	C2	H10	111.223
C3	C2	H11	112.866	C3	C4	N5	102.120
C3	C4	H14	112.927	C3	C4	H15	110.182
C4	C3	H12	109.865	C4	C3	H13	112.052
C4	N5	H16	112.511	N5	C1	C6	115.156
N5	C1	H9	110.185	N5	C4	H14	110.624
N5	C4	H15	113.217	C6	C1	H9	105.072
C6	O8	H17	105.643	O7	C6	O8	123.456
H10	C2	H11	107.777	H12	C3	H13	107.970
H14	C4	H15	107.813

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CCSD=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)