CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVTZ

	hartrees
Energy at 0K	-401.136085
Energy at 298.15K	-401.148550
HF Energy	-401.136085
Nuclear repulsion energy	400.914235

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 B1B95/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3634	75.46
2	A	3593	3444	7.34
3	A	3160	3029	16.32
4	A	3134	3004	11.94
5	A	3113	2983	23.73
6	A	3107	2978	44.53
7	A	3089	2961	17.75
8	A	3057	2930	18.04
9	A	2962	2839	71.54
10	A	1840	1764	282.66
11	A	1524	1460	0.34
12	A	1506	1443	7.68
13	A	1487	1426	0.70
14	A	1457	1397	22.92
15	A	1374	1317	15.79
16	A	1368	1311	18.00
17	A	1334	1278	4.80
18	A	1326	1271	20.87
19	A	1317	1263	3.95
20	A	1256	1203	0.95
21	A	1252	1200	3.38
22	A	1223	1172	17.34
23	A	1204	1154	6.79
24	A	1169	1120	193.30
25	A	1159	1110	55.40
26	A	1108	1062	2.81
27	A	1085	1040	4.06
28	A	1010	968	4.37
29	A	974	934	7.45
30	A	943	904	5.92
31	A	925	887	3.26
32	A	901	863	65.29
33	A	850	814	19.74
34	A	781	748	2.12
35	A	760	728	35.38
36	A	675	647	88.44
37	A	621	595	49.59
38	A	594	569	12.80
39	A	517	495	31.26
40	A	498	477	13.83
41	A	360	345	0.17
42	A	247	237	3.69
43	A	177	169	0.24
44	A	59	57	0.11
45	A	36	34	2.42

Unscaled Zero Point Vibrational Energy (zpe) 31958.4 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 30632.1 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 B1B95/aug-cc-pVTZ

A	B	C
0.12017	0.05864	0.04730

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

Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.150	0.798
C2	0.908	1.246	0.321
C3	1.988	0.497	-0.480
C4	1.471	-0.932	-0.562
N5	0.730	-1.063	0.681
C6	-1.350	0.171	0.006
O7	-1.894	1.155	-0.407
O8	-1.851	-1.063	-0.168
H9	-0.351	0.307	1.835
H10	1.340	1.763	1.172
H11	0.371	1.977	-0.275
H12	2.935	0.517	0.053
H13	2.147	0.930	-1.463
H14	2.268	-1.670	-0.612
H15	0.837	-1.057	-1.451
H16	0.159	-1.891	0.718
H17	-2.683	-0.967	-0.643

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5309	2.4282	2.3074	1.4452	1.5249	2.4242	2.3785	1.0918	2.1600	2.1600	3.0957	3.2463	3.2648	2.7009	2.0533	3.2049
C2	1.5309		1.5386	2.4170	2.3439	2.5210	2.8971	3.6312	2.1822	1.0852	1.0849	2.1705	2.1947	3.3503	2.9062	3.2506	4.3271
C3	2.4282	1.5386		1.5227	2.3158	3.3888	3.9384	4.1555	3.2963	2.1798	2.2012	1.0865	1.0862	2.1896	2.1636	3.2383	4.8976
C4	2.3074	2.4170	1.5227		1.4522	3.0812	3.9628	3.3470	3.2556	3.2078	3.1233	2.1499	2.1770	1.0874	1.0983	2.0682	4.1542
N5	1.4452	2.3439	2.3158	1.4522		2.5108	3.6045	2.7168	2.0924	2.9325	3.2067	2.7839	3.2521	2.0984	2.1340	1.0074	3.6620
C6	1.5249	2.5210	3.3888	3.0812	2.5108		1.1985	1.3432	2.0885	3.3358	2.5106	4.2989	3.8683	4.1057	2.9002	2.6524	1.8689
O7	2.4242	2.8971	3.9384	3.9628	3.6045	1.1985		2.2319	2.8513	3.6498	2.4136	4.8929	4.1832	5.0346	3.6663	3.8423	2.2762
O8	2.3785	3.6312	4.1555	3.3470	2.7168	1.3432	2.2319		2.8526	4.4678	3.7672	5.0445	4.6513	4.1864	2.9784	2.3466	0.9632
H9	1.0918	2.1822	3.2963	3.2556	2.0924	2.0885	2.8513	2.8526		2.3277	2.7863	3.7441	4.1842	4.0932	3.7505	2.5184	3.6334
H10	2.1600	1.0852	2.1798	3.2078	2.9325	3.3358	3.6498	4.4678	2.3277		1.7541	2.3135	2.8793	3.9791	3.8835	3.8676	5.1891
H11	2.1600	1.0849	2.2012	3.1233	3.2067	2.5106	2.4136	3.7672	2.7863	1.7541		2.9686	2.3794	4.1246	3.2866	3.9995	4.2578
H12	3.0957	2.1705	1.0865	2.1499	2.7839	4.2989	4.8929	5.0445	3.7441	2.3135	2.9686		1.7577	2.3812	3.0225	3.7348	5.8518
H13	3.2463	2.1947	1.0862	2.1770	3.2521	3.8683	4.1832	4.6513	4.1842	2.8793	2.3794	1.7577		2.7389	2.3797	4.0830	5.2535
H14	3.2648	3.3503	2.1896	1.0874	2.0984	4.1057	5.0346	4.1864	4.0932	3.9791	4.1246	2.3812	2.7389		1.7680	2.5027	5.0001
H15	2.7009	2.9062	2.1636	1.0983	2.1340	2.9002	3.6663	2.9784	3.7505	3.8835	3.2866	3.0225	2.3797	1.7680		2.4203	3.6125
H16	2.0533	3.2506	3.2383	2.0682	1.0074	2.6524	3.8423	2.3466	2.5184	3.8676	3.9995	3.7348	4.0830	2.5027	2.4203		3.2833
H17	3.2049	4.3271	4.8976	4.1542	3.6620	1.8689	2.2762	0.9632	3.6334	5.1891	4.2578	5.8518	5.2535	5.0001	3.6125	3.2833

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.568	C1	C2	H10	110.142
C1	C2	H11	110.159	C1	N5	C4	105.568
C1	N5	H16	112.462	C1	C6	O7	125.358
C1	C6	O8	111.898	C2	C1	N5	103.882
C2	C1	C6	111.172	C2	C1	H9	111.523
C2	C3	C4	104.280	C2	C3	H12	110.358
C2	C3	H13	112.322	C3	C2	H10	111.174
C3	C2	H11	112.931	C3	C4	N5	102.209
C3	C4	H14	112.987	C3	C4	H15	110.231
C4	C3	H12	109.838	C4	C3	H13	112.030
C4	N5	H16	113.225	N5	C1	C6	115.396
N5	C1	H9	110.349	N5	C4	H14	110.611
N5	C4	H15	112.849	C6	C1	H9	104.697
C6	O8	H17	107.095	O7	C6	O8	122.736
H10	C2	H11	107.858	H12	C3	H13	107.998
H14	C4	H15	107.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.259
2	C	-0.622
3	C	-0.643
4	C	-0.423
5	N	-0.459
6	C	0.663
7	O	-0.796
8	O	-0.375
9	H	0.413
10	H	0.262
11	H	0.298
12	H	0.195
13	H	0.396
14	H	0.394
15	H	0.284
16	H	-0.023
17	H	0.176

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

	x	y	z	Total
	0.237	-1.388	-0.352	1.452
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.909	5.980	-1.329
y	5.980	-49.489	2.555
z	-1.329	2.555	-47.536

Traceless
	x	y	z
x	1.604	5.980	-1.329
y	5.980	-2.267	2.555
z	-1.329	2.555	0.663

Polar
3z²-r²	1.326
x²-y²	2.580
xy	5.980
xz	-1.329
yz	2.555

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

	x	y	z
x	11.660	-0.027	0.126
y	-0.027	11.013	0.123
z	0.126	0.123	9.505

<r²> (average value of r²) Å²

<r²>	253.568
(<r²>)^1/2	15.924

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B1B95/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: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)