CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-401.214819
Energy at 298.15K	-401.227177
HF Energy	-401.214819
Nuclear repulsion energy	395.225577

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3628	67.74
2	A	3551	3446	6.97
3	A	3137	3044	19.16
4	A	3108	3016	16.01
5	A	3089	2998	23.77
6	A	3084	2993	48.72
7	A	3064	2974	21.75
8	A	3027	2937	20.86
9	A	2941	2854	81.05
10	A	1794	1741	267.91
11	A	1514	1469	0.66
12	A	1500	1456	5.93
13	A	1481	1437	1.08
14	A	1442	1399	21.36
15	A	1355	1315	12.40
16	A	1350	1310	6.26
17	A	1320	1281	2.77
18	A	1315	1276	16.92
19	A	1307	1268	1.83
20	A	1251	1214	3.27
21	A	1235	1198	3.09
22	A	1206	1170	12.41
23	A	1195	1160	3.67
24	A	1153	1119	216.41
25	A	1139	1105	52.26
26	A	1103	1070	4.59
27	A	1072	1040	10.37
28	A	989	960	4.32
29	A	957	929	9.37
30	A	926	898	2.33
31	A	912	885	2.49
32	A	875	849	39.72
33	A	833	809	31.32
34	A	781	758	0.52
35	A	736	714	37.74
36	A	666	646	82.50
37	A	623	605	58.90
38	A	588	570	19.83
39	A	498	484	28.97
40	A	493	478	13.10
41	A	345	334	2.54
42	A	256	248	2.92
43	A	179	173	0.22
44	A	50	49	0.27
45	A	28	27	2.31

Unscaled Zero Point Vibrational Energy (zpe) 31601.5 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 30666.1 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.12017	0.05583	0.04488

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	0.141	0.789
C2	0.917	1.257	0.329
C3	2.031	0.513	-0.463
C4	1.529	-0.939	-0.561
N5	0.735	-1.083	0.664
C6	-1.376	0.170	-0.006
O7	-1.925	1.169	-0.411
O8	-1.906	-1.067	-0.161
H9	-0.365	0.284	1.837
H10	1.333	1.774	1.201
H11	0.387	1.999	-0.275
H12	2.977	0.542	0.092
H13	2.208	0.956	-1.451
H14	2.342	-1.675	-0.585
H15	0.925	-1.072	-1.481
H16	0.169	-1.924	0.685
H17	-2.753	-0.968	-0.623

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5503	2.4618	2.3447	1.4614	1.5416	2.4480	2.4058	1.1017	2.1832	2.1873	3.1370	3.2870	3.3065	2.7541	2.0793	3.2401
C2	1.5503		1.5562	2.4468	2.3702	2.5594	2.9382	3.6896	2.2050	1.0956	1.0945	2.1928	2.2193	3.3858	2.9498	3.2870	4.3959
C3	2.4618	1.5562		1.5394	2.3447	3.4547	4.0105	4.2534	3.3291	2.2014	2.2243	1.0969	1.0968	2.2138	2.1850	3.2751	5.0106
C4	2.3447	2.4468	1.5394		1.4673	3.1584	4.0486	3.4603	3.2912	3.2408	3.1650	2.1720	2.2003	1.0977	1.1084	2.0913	4.2821
N5	1.4614	2.3702	2.3447	1.4673		2.5442	3.6465	2.7668	2.1101	2.9677	3.2406	2.8274	3.2860	2.1202	2.1535	1.0144	3.7192
C6	1.5416	2.5594	3.4547	3.1584	2.5442		1.2092	1.3556	2.1045	3.3715	2.5547	4.3696	3.9431	4.1912	3.0022	2.6924	1.8900
O7	2.4480	2.9382	4.0105	4.0486	3.6465	1.2092		2.2501	2.8751	3.6850	2.4606	4.9671	4.2669	5.1310	3.7799	3.8921	2.3011
O8	2.4058	3.6896	4.2534	3.4603	2.7668	1.3556	2.2501		2.8625	4.5192	3.8312	5.1476	4.7623	4.3123	3.1232	2.3987	0.9695
H9	1.1017	2.2050	3.3291	3.2912	2.1101	2.1045	2.8751	2.8625		2.3470	2.8227	3.7785	4.2283	4.1271	3.8092	2.5473	3.6493
H10	2.1832	1.0956	2.2014	3.2408	2.9677	3.3715	3.6850	4.5192	2.3470		1.7676	2.3340	2.9097	4.0132	3.9321	3.9115	5.2478
H11	2.1873	1.0945	2.2243	3.1650	3.2406	2.5547	2.4606	3.8312	2.8227	1.7676		2.9940	2.4054	4.1740	3.3434	4.0452	4.3342
H12	3.1370	2.1928	1.0969	2.1720	2.8274	4.3696	4.9671	5.1476	3.7785	2.3340	2.9940		1.7729	2.4040	3.0485	3.7842	5.9683
H13	3.2870	2.2193	1.0968	2.2003	3.2860	3.9431	4.2669	4.7623	4.2283	2.9097	2.4054	1.7729		2.7732	2.4000	4.1246	5.3846
H14	3.3065	3.3858	2.2138	1.0977	2.1202	4.1912	5.1310	4.3123	4.1271	4.0132	4.1740	2.4040	2.7732		1.7822	2.5295	5.1441
H15	2.7541	2.9498	2.1850	1.1084	2.1535	3.0022	3.7799	3.1232	3.8092	3.9321	3.3434	3.0485	2.4000	1.7822		2.4470	3.7779
H16	2.0793	3.2870	3.2751	2.0913	1.0144	2.6924	3.8921	2.3987	2.5473	3.9115	4.0452	3.7842	4.1246	2.5295	2.4470		3.3405
H17	3.2401	4.3959	5.0106	4.2821	3.7192	1.8900	2.3011	0.9695	3.6493	5.2478	4.3342	5.9683	5.3846	5.1441	3.7779	3.3405

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.834	C1	C2	H10	110.018
C1	C2	H11	110.407	C1	N5	C4	106.377
C1	N5	H16	113.010	C1	C6	O7	125.288
C1	C6	O8	112.116	C2	C1	N5	103.775
C2	C1	C6	111.743	C2	C1	H9	111.373
C2	C3	C4	104.446	C2	C3	H12	110.278
C2	C3	H13	112.391	C3	C2	H10	111.029
C3	C2	H11	112.935	C3	C4	N5	102.462
C3	C4	H14	113.098	C3	C4	H15	110.155
C4	C3	H12	109.811	C4	C3	H13	112.064
C4	N5	H16	113.598	N5	C1	C6	115.797
N5	C1	H9	110.035	N5	C4	H14	110.676
N5	C4	H15	112.725	C6	C1	H9	104.290
C6	O8	H17	107.596	O7	C6	O8	122.539
H10	C2	H11	107.623	H12	C3	H13	107.840
H14	C4	H15	107.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.559
2	C	1.040
3	C	1.020
4	C	1.273
5	N	-0.278
6	C	0.831
7	O	-0.558
8	O	-0.509
9	H	-0.505
10	H	-0.411
11	H	-0.540
12	H	-0.478
13	H	-0.420
14	H	-0.507
15	H	-0.539
16	H	-0.130
17	H	0.150

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

	x	y	z	Total
	0.300	-1.300	-0.349	1.379
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.290	5.982	-1.375
y	5.982	-50.706	2.836
z	-1.375	2.836	-48.525

Traceless
	x	y	z
x	2.325	5.982	-1.375
y	5.982	-2.798	2.836
z	-1.375	2.836	0.473

Polar
3z²-r²	0.945
x²-y²	3.415
xy	5.982
xz	-1.375
yz	2.836

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

	x	y	z
x	12.157	-0.003	0.119
y	-0.003	11.355	0.097
z	0.119	0.097	9.733

<r²> (average value of r²) Å²

<r²>	263.580
(<r²>)^1/2	16.235

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYPultrafine/aug-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: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)