CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-400.785786
Energy at 298.15K	-400.798196
HF Energy	-400.377530
Nuclear repulsion energy	396.880278

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3595	74.82
2	A	3591	3420	8.04
3	A	3180	3028	18.07
4	A	3153	3003	15.58
5	A	3133	2984	30.97
6	A	3126	2977	35.52
7	A	3105	2958	24.55
8	A	3079	2932	17.62
9	A	2987	2845	79.57
10	A	1798	1712	256.18
11	A	1552	1478	0.32
12	A	1536	1462	6.52
13	A	1515	1443	0.80
14	A	1462	1393	21.39
15	A	1385	1319	11.27
16	A	1371	1306	13.26
17	A	1348	1284	2.26
18	A	1336	1272	5.31
19	A	1326	1263	27.60
20	A	1270	1209	2.03
21	A	1262	1202	2.60
22	A	1229	1170	13.70
23	A	1216	1158	1.79
24	A	1161	1106	166.27
25	A	1151	1096	96.31
26	A	1121	1068	7.87
27	A	1087	1035	10.42
28	A	1002	954	5.23
29	A	970	924	10.53
30	A	940	895	3.08
31	A	921	878	3.66
32	A	894	851	61.29
33	A	851	811	26.59
34	A	787	749	3.28
35	A	749	714	40.10
36	A	672	640	94.68
37	A	626	596	62.13
38	A	594	566	22.16
39	A	504	480	21.99
40	A	499	475	25.34
41	A	355	338	2.46
42	A	261	249	2.61
43	A	181	172	0.36
44	A	51	49	0.22
45	A	30	29	2.16

Unscaled Zero Point Vibrational Energy (zpe) 32069.1 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 30542.7 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/6-31+G**

A	B	C
0.11848	0.05714	0.04608

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.144	0.798
C2	0.916	1.255	0.330
C3	2.016	0.507	-0.471
C4	1.503	-0.937	-0.567
N5	0.733	-1.078	0.672
C6	-1.364	0.172	-0.003
O7	-1.915	1.173	-0.413
O8	-1.883	-1.071	-0.162
H9	-0.359	0.290	1.840
H10	1.340	1.768	1.193
H11	0.386	1.995	-0.268
H12	2.962	0.528	0.073
H13	2.186	0.947	-1.455
H14	2.306	-1.676	-0.605
H15	0.884	-1.063	-1.471
H16	0.162	-1.915	0.700
H17	-2.727	-0.980	-0.631

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5461	2.4538	2.3346	1.4583	1.5375	2.4480	2.3983	1.0962	2.1751	2.1803	3.1242	3.2756	3.2930	2.7355	2.0732	3.2345
C2	1.5461		1.5526	2.4398	2.3648	2.5466	2.9283	3.6729	2.1995	1.0901	1.0896	2.1864	2.2115	3.3755	2.9352	3.2795	4.3809
C3	2.4538	1.5526		1.5359	2.3377	3.4292	3.9879	4.2183	3.3213	2.1949	2.2171	1.0913	1.0913	2.2061	2.1787	3.2673	4.9737
C4	2.3346	2.4398	1.5359		1.4648	3.1251	4.0196	3.4128	3.2812	3.2316	3.1523	2.1647	2.1927	1.0918	1.1030	2.0873	4.2306
N5	1.4583	2.3648	2.3377	1.4648		2.5327	3.6404	2.7457	2.1048	2.9566	3.2323	2.8119	3.2764	2.1124	2.1481	1.0136	3.6985
C6	1.5375	2.5466	3.4292	3.1251	2.5327		1.2137	1.3562	2.1034	3.3604	2.5412	4.3418	3.9129	4.1527	2.9550	2.6797	1.8916
O7	2.4480	2.9283	3.9879	4.0196	3.6404	1.2137		2.2581	2.8768	3.6779	2.4477	4.9437	4.2373	5.0958	3.7353	3.8845	2.3110
O8	2.3983	3.6729	4.2183	3.4128	2.7457	1.3562	2.2581		2.8613	4.5041	3.8162	5.1080	4.7228	4.2557	3.0614	2.3749	0.9700
H9	1.0962	2.1995	3.3213	3.2812	2.1048	2.1034	2.8768	2.8613		2.3427	2.8117	3.7696	4.2149	4.1168	3.7870	2.5372	3.6513
H10	2.1751	1.0901	2.1949	3.2316	2.9566	3.3604	3.6779	4.5041	2.3427		1.7597	2.3294	2.8985	4.0037	3.9141	3.8985	5.2365
H11	2.1803	1.0896	2.2171	3.1523	3.2323	2.5412	2.4477	3.8162	2.8117	1.7597		2.9848	2.3973	4.1567	3.3238	4.0348	4.3213
H12	3.1242	2.1864	1.0913	2.1647	2.8119	4.3418	4.9437	5.1080	3.7696	2.3294	2.9848		1.7644	2.3973	3.0386	3.7684	5.9278
H13	3.2756	2.2115	1.0913	2.1927	3.2764	3.9129	4.2373	4.7228	4.2149	2.8985	2.3973	1.7644		2.7601	2.3950	4.1149	5.3414
H14	3.2930	3.3755	2.2061	1.0918	2.1124	4.1527	5.0958	4.2557	4.1168	4.0037	4.1567	2.3973	2.7601		1.7740	2.5209	5.0809
H15	2.7355	2.9352	2.1787	1.1030	2.1481	2.9550	3.7353	3.0614	3.7870	3.9141	3.3238	3.0386	2.3950	1.7740		2.4415	3.7085
H16	2.0732	3.2795	3.2673	2.0873	1.0136	2.6797	3.8845	2.3749	2.5372	3.8985	4.0348	3.7684	4.1149	2.5209	2.4415		3.3162
H17	3.2345	4.3809	4.9737	4.2306	3.6985	1.8916	2.3110	0.9700	3.6513	5.2365	4.3213	5.9278	5.3414	5.0809	3.7085	3.3162

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.724	C1	C2	H10	109.987
C1	C2	H11	110.432	C1	N5	C4	106.009
C1	N5	H16	112.772	C1	C6	O7	125.284
C1	C6	O8	111.795	C2	C1	N5	103.793
C2	C1	C6	111.346	C2	C1	H9	111.563
C2	C3	C4	104.364	C2	C3	H12	110.361
C2	C3	H13	112.367	C3	C2	H10	111.103
C3	C2	H11	112.926	C3	C4	N5	102.322
C3	C4	H14	113.100	C3	C4	H15	110.221
C4	C3	H12	109.807	C4	C3	H13	112.044
C4	N5	H16	113.501	N5	C1	C6	115.406
N5	C1	H9	110.158	N5	C4	H14	110.585
N5	C4	H15	112.796	C6	C1	H9	104.752
C6	O8	H17	107.653	O7	C6	O8	122.868
H10	C2	H11	107.670	H12	C3	H13	107.887
H14	C4	H15	107.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.033
2	C	-0.270
3	C	-0.301
4	C	-0.140
5	N	-0.391
6	C	0.313
7	O	-0.438
8	O	-0.468
9	H	0.170
10	H	0.147
11	H	0.174
12	H	0.151
13	H	0.144
14	H	0.138
15	H	0.126
16	H	0.301
17	H	0.376

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.138	-1.245	-0.437	1.327
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.203	5.961	-1.567
y	5.961	-51.049	3.140
z	-1.567	3.140	-48.784

Traceless
	x	y	z
x	2.713	5.961	-1.567
y	5.961	-3.055	3.140
z	-1.567	3.140	0.342

Polar
3z²-r²	0.684
x²-y²	3.846
xy	5.961
xz	-1.567
yz	3.140

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.122	-0.089	0.204
y	-0.089	10.642	0.020
z	0.204	0.020	9.095

<r²> (average value of r²) Å²

<r²>	259.570
(<r²>)^1/2	16.111

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)