CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-401.172251
Energy at 298.15K	-401.184375
HF Energy	-401.172251
Nuclear repulsion energy	392.564704

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 BLYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3583	3571	44.46
2	A	3442	3430	4.37
3	A	3045	3035	23.01
4	A	3017	3007	13.72
5	A	3007	2997	25.02
6	A	2995	2985	52.98
7	A	2982	2971	17.09
8	A	2939	2929	20.47
9	A	2854	2845	83.93
10	A	1713	1707	253.09
11	A	1488	1483	0.52
12	A	1477	1472	5.09
13	A	1462	1457	1.09
14	A	1406	1401	13.88
15	A	1322	1318	4.50
16	A	1308	1303	7.96
17	A	1299	1295	1.22
18	A	1283	1278	2.35
19	A	1275	1270	12.15
20	A	1225	1221	1.22
21	A	1196	1192	0.43
22	A	1175	1171	2.97
23	A	1166	1162	5.99
24	A	1091	1087	13.65
25	A	1081	1078	119.81
26	A	1059	1056	121.20
27	A	1030	1027	30.07
28	A	955	952	8.72
29	A	911	908	9.76
30	A	890	887	2.27
31	A	876	873	3.79
32	A	842	839	29.46
33	A	799	796	38.59
34	A	748	746	0.24
35	A	700	697	35.69
36	A	644	642	80.75
37	A	603	601	52.45
38	A	570	568	14.79
39	A	498	496	37.95
40	A	455	453	9.52
41	A	326	325	2.62
42	A	245	244	2.37
43	A	178	178	0.15
44	A	56	56	0.20
45	A	24	24	2.49

Unscaled Zero Point Vibrational Energy (zpe) 30619.1 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 30515.0 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 BLYP/aug-cc-pVTZ

A	B	C
0.11968	0.05468	0.04394

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.057	0.139	0.787
C2	0.919	1.263	0.328
C3	2.045	0.520	-0.462
C4	1.551	-0.940	-0.561
N5	0.745	-1.087	0.665
C6	-1.390	0.170	-0.008
O7	-1.944	1.174	-0.407
O8	-1.923	-1.077	-0.164
H9	-0.366	0.283	1.834
H10	1.332	1.781	1.198
H11	0.392	2.004	-0.276
H12	2.986	0.556	0.096
H13	2.226	0.962	-1.448
H14	2.368	-1.670	-0.578
H15	0.958	-1.080	-1.485
H16	0.186	-1.935	0.689
H17	-2.777	-0.981	-0.626

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5579	2.4753	2.3597	1.4699	1.5532	2.4616	2.4219	1.1004	2.1896	2.1935	3.1487	3.2991	3.3195	2.7715	2.0903	3.2634
C2	1.5579		1.5633	2.4583	2.3800	2.5772	2.9577	3.7141	2.2083	1.0934	1.0921	2.1968	2.2253	3.3946	2.9632	3.3007	4.4279
C3	2.4753	1.5633		1.5453	2.3549	3.4830	4.0429	4.2880	3.3378	2.2040	2.2292	1.0947	1.0945	2.2174	2.1888	3.2886	5.0530
C4	2.3597	2.4583	1.5453		1.4745	3.1923	4.0879	3.4994	3.3022	3.2481	3.1774	2.1748	2.2045	1.0957	1.1075	2.1016	4.3287
N5	1.4699	2.3800	2.3549	1.4745		2.5680	3.6733	2.7942	2.1157	2.9756	3.2504	2.8366	3.2945	2.1263	2.1612	1.0165	3.7529
C6	1.5532	2.5772	3.4830	3.1923	2.5680		1.2136	1.3649	2.1110	3.3853	2.5713	4.3949	3.9717	4.2235	3.0427	2.7206	1.9048
O7	2.4616	2.9577	4.0429	4.0879	3.6733	1.2136		2.2637	2.8818	3.6980	2.4828	4.9944	4.3033	5.1686	3.8295	3.9245	2.3201
O8	2.4219	3.7141	4.2880	3.4994	2.7942	1.3649	2.2637		2.8752	4.5405	3.8554	5.1803	4.7975	4.3518	3.1693	2.4312	0.9756
H9	1.1004	2.2083	3.3378	3.3022	2.1157	2.1110	2.8818	2.8752		2.3512	2.8258	3.7856	4.2360	4.1361	3.8244	2.5562	3.6691
H10	2.1896	1.0934	2.2040	3.2481	2.9756	3.3853	3.6980	4.5405	2.3512		1.7620	2.3358	2.9108	4.0180	3.9408	3.9223	5.2759
H11	2.1935	1.0921	2.2292	3.1774	3.2504	2.5713	2.4828	3.8554	2.8258	1.7620		2.9943	2.4133	4.1831	3.3612	4.0610	4.3674
H12	3.1487	2.1968	1.0947	2.1748	2.8366	4.3949	4.9944	5.1803	3.7856	2.3358	2.9943		1.7676	2.4068	3.0483	3.7951	6.0081
H13	3.2991	2.2253	1.0945	2.2045	3.2945	3.9717	4.3033	4.7975	4.2360	2.9108	2.4133	1.7676		2.7754	2.4039	4.1377	5.4291
H14	3.3195	3.3946	2.2174	1.0957	2.1263	4.2235	5.1686	4.3518	4.1361	4.0180	4.1831	2.4068	2.7754		1.7776	2.5379	5.1913
H15	2.7715	2.9632	2.1888	1.1075	2.1612	3.0427	3.8295	3.1693	3.8244	3.9408	3.3612	3.0483	2.4039	1.7776		2.4608	3.8335
H16	2.0903	3.3007	3.2886	2.1016	1.0165	2.7206	3.9245	2.4312	2.5562	3.9223	4.0610	3.7951	4.1377	2.5379	2.4608		3.3788
H17	3.2634	4.4279	5.0530	4.3287	3.7529	1.9048	2.3201	0.9756	3.6691	5.2759	4.3674	6.0081	5.4291	5.1913	3.8335	3.3788

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.942	C1	C2	H10	110.112
C1	C2	H11	110.498	C1	N5	C4	106.529
C1	N5	H16	113.162	C1	C6	O7	125.220
C1	C6	O8	112.028	C2	C1	N5	103.599
C2	C1	C6	111.862	C2	C1	H9	111.181
C2	C3	C4	104.523	C2	C3	H12	110.231
C2	C3	H13	112.511	C3	C2	H10	110.872
C3	C2	H11	112.979	C3	C4	N5	102.464
C3	C4	H14	113.103	C3	C4	H15	110.104
C4	C3	H12	109.752	C4	C3	H13	112.126
C4	N5	H16	113.787	N5	C1	C6	116.281
N5	C1	H9	109.968	N5	C4	H14	110.779
N5	C4	H15	112.878	C6	C1	H9	104.109
C6	O8	H17	107.794	O7	C6	O8	122.683
H10	C2	H11	107.454	H12	C3	H13	107.691
H14	C4	H15	107.576

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.363
2	C	-0.267
3	C	-0.304
4	C	-0.122
5	N	-0.357
6	C	0.700
7	O	-0.722
8	O	-0.381
9	H	0.146
10	H	0.122
11	H	0.130
12	H	0.052
13	H	0.222
14	H	0.213
15	H	0.134
16	H	-0.079
17	H	0.148

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

	x	y	z	Total
	0.488	-1.260	-0.475	1.433
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.584	6.144	-1.186
y	6.144	-50.444	2.239
z	-1.186	2.239	-48.887

Traceless
	x	y	z
x	1.081	6.144	-1.186
y	6.144	-1.708	2.239
z	-1.186	2.239	0.627

Polar
3z²-r²	1.254
x²-y²	1.860
xy	6.144
xz	-1.186
yz	2.239

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

	x	y	z
x	12.948	-0.029	0.159
y	-0.029	11.984	0.198
z	0.159	0.198	10.173

<r²> (average value of r²) Å²

<r²>	267.859
(<r²>)^1/2	16.366

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: BLYP/aug-cc-pVTZ

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: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)