CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-398.870660
Energy at 298.15K	-398.883513
HF Energy	-398.870660
Nuclear repulsion energy	399.934443

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4117	3740	126.66
2	A	3801	3453	11.00
3	A	3275	2976	27.74
4	A	3236	2940	43.35
5	A	3225	2930	23.38
6	A	3221	2926	74.43
7	A	3194	2902	32.64
8	A	3184	2893	24.00
9	A	3092	2809	86.15
10	A	2005	1821	363.68
11	A	1657	1505	0.99
12	A	1637	1487	3.40
13	A	1613	1466	2.08
14	A	1596	1450	30.76
15	A	1508	1370	28.57
16	A	1499	1361	13.87
17	A	1457	1324	4.47
18	A	1447	1314	26.15
19	A	1440	1308	5.81
20	A	1385	1259	16.16
21	A	1360	1236	1.46
22	A	1334	1212	11.37
23	A	1311	1191	106.32
24	A	1299	1180	193.41
25	A	1246	1132	18.60
26	A	1204	1094	1.42
27	A	1151	1046	7.42
28	A	1065	967	6.46
29	A	1036	941	12.61
30	A	998	907	5.80
31	A	972	883	11.26
32	A	955	867	44.89
33	A	917	833	40.46
34	A	848	770	2.05
35	A	813	739	47.87
36	A	722	656	86.20
37	A	669	608	94.19
38	A	635	577	17.03
39	A	549	498	15.66
40	A	538	489	35.00
41	A	378	343	2.10
42	A	282	257	3.76
43	A	191	174	0.37
44	A	45	41	0.21
45	A	34	31	2.31

Unscaled Zero Point Vibrational Energy (zpe) 34069.3 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 30952.0 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 HF/6-311G**

A	B	C
0.12272	0.05710	0.04606

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	0.148	0.786
C2	0.923	1.248	0.325
C3	2.020	0.493	-0.462
C4	1.497	-0.943	-0.556
N5	0.713	-1.074	0.663
C6	-1.359	0.174	-0.007
O7	-1.892	1.147	-0.416
O8	-1.896	-1.034	-0.155
H9	-0.363	0.295	1.817
H10	1.342	1.755	1.185
H11	0.411	1.988	-0.273
H12	2.953	0.507	0.089
H13	2.203	0.927	-1.438
H14	2.289	-1.681	-0.584
H15	0.891	-1.069	-1.458
H16	0.142	-1.892	0.680
H17	-2.719	-0.936	-0.610

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5418	2.4444	2.3224	1.4471	1.5273	2.4129	2.3827	1.0865	2.1659	2.1739	3.1077	3.2628	3.2727	2.7218	2.0512	3.1982
C2	1.5418		1.5472	2.4304	2.3557	2.5433	2.9117	3.6586	2.1883	1.0825	1.0804	2.1748	2.2024	3.3581	2.9240	3.2549	4.3482
C3	2.4444	1.5472		1.5308	2.3293	3.4238	3.9660	4.2142	3.3033	2.1823	2.2049	1.0837	1.0838	2.1941	2.1692	3.2427	4.9519
C4	2.3224	2.4304	1.5308		1.4547	3.1146	3.9834	3.4176	3.2593	3.2142	3.1386	2.1541	2.1846	1.0836	1.0937	2.0648	4.2163
N5	1.4471	2.3557	2.3293	1.4547		2.5090	3.5886	2.7344	2.0891	2.9444	3.2159	2.8015	3.2610	2.0995	2.1280	0.9975	3.6632
C6	1.5273	2.5433	3.4238	3.1146	2.5090		1.1828	1.3304	2.0813	3.3488	2.5483	4.3259	3.9117	4.1328	2.9515	2.6438	1.8563
O7	2.4129	2.9117	3.9660	3.9834	3.5886	1.1828		2.1970	2.8368	3.6590	2.4552	4.9130	4.2260	5.0504	3.7068	3.8173	2.2496
O8	2.3827	3.6586	4.2142	3.4176	2.7344	1.3304	2.1970		2.8295	4.4790	3.8040	5.0944	4.7217	4.2565	3.0769	2.3638	0.9457
H9	1.0865	2.1883	3.3033	3.2593	2.0891	2.0813	2.8368	2.8295		2.3326	2.7992	3.7462	4.1929	4.0875	3.7630	2.5156	3.5994
H10	2.1659	1.0825	2.1823	3.2142	2.9444	3.3488	3.6590	4.4790	2.3326		1.7456	2.3138	2.8815	3.9791	3.8937	3.8719	5.1919
H11	2.1739	1.0804	2.2049	3.1386	3.2159	2.5483	2.4552	3.8040	2.7992	1.7456		2.9648	2.3866	4.1341	3.3138	4.0043	4.2964
H12	3.1077	2.1748	1.0837	2.1541	2.8015	4.3259	4.9130	5.0944	3.7462	2.3138	2.9648		1.7516	2.3841	3.0214	3.7427	5.8948
H13	3.2628	2.2024	1.0838	2.1846	3.2610	3.9117	4.2260	4.7217	4.1929	2.8815	2.3866	1.7516		2.7457	2.3885	4.0839	5.3277
H14	3.2727	3.3581	2.1941	1.0836	2.0995	4.1328	5.0504	4.2565	4.0875	3.9791	4.1341	2.3841	2.7457		1.7586	2.5005	5.0636
H15	2.7218	2.9240	2.1692	1.0937	2.1280	2.9515	3.7068	3.0769	3.7630	3.8937	3.3138	3.0214	2.3885	1.7586		2.4105	3.7111
H16	2.0512	3.2549	3.2427	2.0648	0.9975	2.6438	3.8173	2.3638	2.5156	3.8719	4.0043	3.7427	4.0839	2.5005	2.4105		3.2813
H17	3.1982	4.3482	4.9519	4.2163	3.6632	1.8563	2.2496	0.9457	3.5994	5.1919	4.2964	5.8948	5.3277	5.0636	3.7111	3.2813

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.620	C1	C2	H10	110.007
C1	C2	H11	110.770	C1	N5	C4	106.321
C1	N5	H16	112.789	C1	C6	O7	125.355
C1	C6	O8	112.802	C2	C1	N5	103.982
C2	C1	C6	111.929	C2	C1	H9	111.557
C2	C3	C4	104.295	C2	C3	H12	110.260
C2	C3	H13	112.470	C3	C2	H10	110.935
C3	C2	H11	112.891	C3	C4	N5	102.525
C3	C4	H14	113.008	C3	C4	H15	110.373
C4	C3	H12	109.768	C4	C3	H13	112.210
C4	N5	H16	113.392	N5	C1	C6	115.006
N5	C1	H9	110.277	N5	C4	H14	110.763
N5	C4	H15	112.470	C6	C1	H9	104.282
C6	O8	H17	108.094	O7	C6	O8	121.782
H10	C2	H11	107.625	H12	C3	H13	107.824
H14	C4	H15	107.746

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	C	-0.187
3	C	-0.188
4	C	-0.009
5	N	-0.473
6	C	0.550
7	O	-0.450
8	O	-0.427
9	H	0.138
10	H	0.113
11	H	0.139
12	H	0.107
13	H	0.104
14	H	0.099
15	H	0.078
16	H	0.205
17	H	0.275

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

	x	y	z	Total
	0.180	-1.410	-0.330	1.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.089	5.988	-1.435
y	5.988	-50.409	3.087
z	-1.435	3.087	-47.547

Traceless
	x	y	z
x	2.889	5.988	-1.435
y	5.988	-3.591	3.087
z	-1.435	3.087	0.701

Polar
3z²-r²	1.402
x²-y²	4.320
xy	5.988
xz	-1.435
yz	3.087

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

	x	y	z
x	9.500	-0.033	-0.014
y	-0.033	9.110	0.099
z	-0.014	0.099	7.688

<r²> (average value of r²) Å²

<r²>	257.684
(<r²>)^1/2	16.053

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HF/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: HF/6-311G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)