CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-400.891774
Energy at 298.15K	-400.904266
HF Energy	-400.437620
Nuclear repulsion energy	397.941465

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 B2PLYP=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3754	3754	46.75
2	A	3576	3576	3.33
3	A	3161	3161	26.64
4	A	3134	3134	18.49
5	A	3114	3114	26.84
6	A	3110	3110	53.29
7	A	3089	3089	23.82
8	A	3063	3063	21.16
9	A	2974	2974	81.22
10	A	1818	1818	236.32
11	A	1560	1560	0.74
12	A	1544	1544	7.48
13	A	1523	1523	1.40
14	A	1477	1477	20.23
15	A	1392	1392	12.41
16	A	1382	1382	5.58
17	A	1355	1355	2.63
18	A	1347	1347	10.15
19	A	1338	1338	3.83
20	A	1280	1280	2.35
21	A	1267	1267	3.10
22	A	1235	1235	12.55
23	A	1226	1226	5.38
24	A	1178	1178	243.48
25	A	1159	1159	31.94
26	A	1125	1125	10.22
27	A	1092	1092	10.66
28	A	1010	1010	7.17
29	A	973	973	9.39
30	A	942	942	3.14
31	A	926	926	8.30
32	A	906	906	64.75
33	A	856	856	26.00
34	A	791	791	2.30
35	A	755	755	40.43
36	A	698	698	119.26
37	A	634	634	44.94
38	A	603	603	16.19
39	A	515	515	36.17
40	A	500	500	12.92
41	A	357	357	2.29
42	A	263	263	2.69
43	A	186	186	0.37
44	A	53	53	0.13
45	A	37	37	1.73

Unscaled Zero Point Vibrational Energy (zpe) 32137.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32137.3 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 B2PLYP=FULL/6-311G*

A	B	C
0.11908	0.05753	0.04633

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.153	0.802
C2	0.914	1.258	0.322
C3	2.004	0.502	-0.482
C4	1.482	-0.939	-0.563
N5	0.731	-1.070	0.685
C6	-1.360	0.173	0.003
O7	-1.915	1.161	-0.411
O8	-1.854	-1.073	-0.167
H9	-0.351	0.308	1.845
H10	1.345	1.777	1.177
H11	0.380	1.994	-0.276
H12	2.954	0.522	0.054
H13	2.167	0.935	-1.469
H14	2.283	-1.679	-0.609
H15	0.854	-1.066	-1.460
H16	0.154	-1.899	0.715
H17	-2.689	-0.986	-0.645

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5434	2.4478	2.3250	1.4562	1.5344	2.4416	2.3861	1.0960	2.1747	2.1772	3.1184	3.2698	3.2854	2.7246	2.0642	3.2176
C2	1.5434		1.5507	2.4352	2.3627	2.5396	2.9235	3.6512	2.1956	1.0896	1.0885	2.1848	2.2096	3.3712	2.9292	3.2709	4.3534
C3	2.4478	1.5507		1.5343	2.3347	3.4145	3.9738	4.1784	3.3158	2.1936	2.2146	1.0907	1.0907	2.2025	2.1768	3.2588	4.9258
C4	2.3250	2.4352	1.5343		1.4625	3.1043	3.9961	3.3621	3.2730	3.2287	3.1463	2.1635	2.1916	1.0915	1.1028	2.0785	4.1723
N5	1.4562	2.3627	2.3347	1.4625		2.5274	3.6303	2.7225	2.1012	2.9539	3.2306	2.8058	3.2748	2.1103	2.1491	1.0113	3.6712
C6	1.5344	2.5396	3.4145	3.1043	2.5274		1.2055	1.3512	2.1049	3.3574	2.5345	4.3284	3.8974	4.1327	2.9292	2.6640	1.8789
O7	2.4416	2.9235	3.9738	3.9961	3.6303	1.2055		2.2476	2.8742	3.6781	2.4454	4.9319	4.2226	5.0718	3.7048	3.8615	2.2946
O8	2.3861	3.6512	4.1784	3.3621	2.7225	1.3512	2.2476		2.8662	4.4907	3.7962	5.0701	4.6792	4.2043	3.0006	2.3438	0.9659
H9	1.0960	2.1956	3.3158	3.2730	2.1012	2.1049	2.8742	2.8662		2.3414	2.8065	3.7650	4.2091	4.1119	3.7768	2.5308	3.6527
H10	2.1747	1.0896	2.1936	3.2287	2.9539	3.3574	3.6781	4.4907	2.3414		1.7575	2.3290	2.8960	4.0021	3.9094	3.8926	5.2187
H11	2.1772	1.0885	2.2146	3.1463	3.2306	2.5345	2.4454	3.7962	2.8065	1.7575		2.9827	2.3952	4.1502	3.3157	4.0242	4.2945
H12	3.1184	2.1848	1.0907	2.1635	2.8058	4.3284	4.9319	5.0701	3.7650	2.3290	2.9827		1.7629	2.3948	3.0372	3.7605	5.8826
H13	3.2698	2.2096	1.0907	2.1916	3.2748	3.8974	4.2226	4.6792	4.2091	2.8960	2.3952	1.7629		2.7548	2.3940	4.1060	5.2872
H14	3.2854	3.3712	2.2025	1.0915	2.1103	4.1327	5.0718	4.2043	4.1119	4.0021	4.1502	2.3948	2.7548		1.7727	2.5168	5.0202
H15	2.7246	2.9292	2.1768	1.1028	2.1491	2.9292	3.7048	3.0006	3.7768	3.9094	3.3157	3.0372	2.3940	1.7727		2.4322	3.6364
H16	2.0642	3.2709	3.2588	2.0785	1.0113	2.6640	3.8615	2.3438	2.5308	3.8926	4.0242	3.7605	4.1060	2.5168	2.4322		3.2811
H17	3.2176	4.3534	4.9258	4.1723	3.6712	1.8789	2.2946	0.9659	3.6527	5.2187	4.2945	5.8826	5.2872	5.0202	3.6364	3.2811

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.579	C1	C2	H10	110.171
C1	C2	H11	110.432	C1	N5	C4	105.609
C1	N5	H16	112.301	C1	C6	O7	125.608
C1	C6	O8	111.406	C2	C1	N5	103.897
C2	C1	C6	111.201	C2	C1	H9	111.451
C2	C3	C4	104.252	C2	C3	H12	110.402
C2	C3	H13	112.387	C3	C2	H10	111.164
C3	C2	H11	112.923	C3	C4	N5	102.323
C3	C4	H14	112.936	C3	C4	H15	110.195
C4	C3	H12	109.857	C4	C3	H13	112.100
C4	N5	H16	113.055	N5	C1	C6	115.340
N5	C1	H9	110.030	N5	C4	H14	110.594
N5	C4	H15	113.063	C6	C1	H9	105.076
C6	O8	H17	107.198	O7	C6	O8	122.972
H10	C2	H11	107.584	H12	C3	H13	107.836
H14	C4	H15	107.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)