CCCBDB calculation results Page

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

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-401.234446
Energy at 298.15K	-401.246764
HF Energy	-401.234446
Nuclear repulsion energy	395.698322

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 TPSSh/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3697	3576	54.11
2	A	3512	3397	3.47
3	A	3131	3029	27.75
4	A	3106	3004	15.74
5	A	3085	2985	34.83
6	A	3080	2979	49.78
7	A	3061	2961	24.42
8	A	3027	2928	22.47
9	A	2934	2839	85.39
10	A	1780	1722	255.92
11	A	1523	1473	0.64
12	A	1508	1458	4.79
13	A	1490	1441	0.76
14	A	1434	1387	17.76
15	A	1353	1309	10.74
16	A	1343	1299	7.86
17	A	1321	1277	4.42
18	A	1307	1264	18.36
19	A	1304	1261	0.95
20	A	1249	1208	2.29
21	A	1233	1193	1.86
22	A	1202	1163	13.52
23	A	1190	1151	2.76
24	A	1142	1105	153.94
25	A	1131	1094	101.96
26	A	1098	1063	6.43
27	A	1071	1036	10.90
28	A	988	955	4.27
29	A	956	925	9.11
30	A	924	894	2.90
31	A	911	881	2.28
32	A	878	850	48.19
33	A	831	803	26.34
34	A	775	749	0.40
35	A	730	706	33.77
36	A	661	639	86.74
37	A	613	593	45.90
38	A	576	557	16.80
39	A	491	475	27.97
40	A	485	470	16.71
41	A	339	328	2.30
42	A	249	241	2.77
43	A	178	172	0.18
44	A	56	54	0.31
45	A	30	29	2.15

Unscaled Zero Point Vibrational Energy (zpe) 31489.6 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 30459.9 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 TPSSh/aug-cc-pVDZ

A	B	C
0.11942	0.05636	0.04534

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.053	0.143	0.796
C2	0.915	1.257	0.329
C3	2.020	0.511	-0.470
C4	1.512	-0.937	-0.567
N5	0.739	-1.079	0.672
C6	-1.370	0.171	-0.001
O7	-1.921	1.170	-0.413
O8	-1.888	-1.073	-0.162
H9	-0.360	0.288	1.844
H10	1.337	1.775	1.198
H11	0.378	1.997	-0.274
H12	2.969	0.536	0.080
H13	2.189	0.954	-1.459
H14	2.322	-1.677	-0.600
H15	0.894	-1.066	-1.479
H16	0.167	-1.919	0.696
H17	-2.733	-0.973	-0.632

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5476	2.4567	2.3395	1.4613	1.5402	2.4508	2.4016	1.1015	2.1806	2.1832	3.1308	3.2816	3.3018	2.7451	2.0765	3.2357
C2	1.5476		1.5547	2.4444	2.3677	2.5515	2.9331	3.6784	2.2039	1.0957	1.0951	2.1916	2.2167	3.3841	2.9443	3.2837	4.3825
C3	2.4567	1.5547		1.5381	2.3397	3.4395	3.9967	4.2287	3.3269	2.2011	2.2233	1.0970	1.0969	2.2124	2.1852	3.2710	4.9824
C4	2.3395	2.4444	1.5381		1.4672	3.1390	4.0308	3.4265	3.2891	3.2405	3.1591	2.1715	2.1980	1.0976	1.1087	2.0898	4.2454
N5	1.4613	2.3677	2.3397	1.4672		2.5422	3.6479	2.7560	2.1096	2.9629	3.2381	2.8173	3.2829	2.1173	2.1564	1.0165	3.7098
C6	1.5402	2.5515	3.4395	3.1390	2.5422		1.2124	1.3576	2.1069	3.3674	2.5425	4.3557	3.9252	4.1720	2.9734	2.6865	1.8880
O7	2.4508	2.9331	3.9967	4.0308	3.6479	1.2124		2.2572	2.8821	3.6849	2.4477	4.9562	4.2471	5.1130	3.7499	3.8896	2.3018
O8	2.4016	3.6784	4.2287	3.4265	2.7560	1.3576	2.2572		2.8662	4.5127	3.8178	5.1232	4.7347	4.2757	3.0781	2.3820	0.9718
H9	1.1015	2.2039	3.3269	3.2891	2.1096	2.1069	2.8821	2.8662		2.3465	2.8192	3.7761	4.2249	4.1266	3.8012	2.5436	3.6541
H10	2.1806	1.0957	2.2011	3.2405	2.9629	3.3674	3.6849	4.5127	2.3465		1.7707	2.3342	2.9084	4.0145	3.9286	3.9072	5.2408
H11	2.1832	1.0951	2.2233	3.1591	3.2381	2.5425	2.4477	3.8178	2.8192	1.7707		2.9956	2.4026	4.1691	3.3320	4.0398	4.3162
H12	3.1308	2.1916	1.0970	2.1715	2.8173	4.3557	4.9562	5.1232	3.7761	2.3342	2.9956		1.7749	2.4041	3.0505	3.7768	5.9418
H13	3.2816	2.2167	1.0969	2.1980	3.2829	3.9252	4.2471	4.7347	4.2249	2.9084	2.4026	1.7749		2.7706	2.4000	4.1216	5.3506
H14	3.3018	3.3841	2.2124	1.0976	2.1173	4.1720	5.1130	4.2757	4.1266	4.0145	4.1691	2.4041	2.7706		1.7843	2.5264	5.1039
H15	2.7451	2.9443	2.1852	1.1087	2.1564	2.9734	3.7499	3.0781	3.8012	3.9286	3.3320	3.0505	2.4000	1.7843		2.4464	3.7260
H16	2.0765	3.2837	3.2710	2.0898	1.0165	2.6865	3.8896	2.3820	2.5436	3.9072	4.0398	3.7768	4.1216	2.5264	2.4464		3.3266
H17	3.2357	4.3825	4.9824	4.2454	3.7098	1.8880	2.3018	0.9718	3.6541	5.2408	4.3162	5.9418	5.3506	5.1039	3.7260	3.3266

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.726	C1	C2	H10	109.989
C1	C2	H11	110.232	C1	N5	C4	106.041
C1	N5	H16	112.628	C1	C6	O7	125.413
C1	C6	O8	111.785	C2	C1	N5	103.755
C2	C1	C6	111.448	C2	C1	H9	111.490
C2	C3	C4	104.433	C2	C3	H12	110.285
C2	C3	H13	112.288	C3	C2	H10	111.110
C3	C2	H11	112.928	C3	C4	N5	102.226
C3	C4	H14	113.089	C3	C4	H15	110.240
C4	C3	H12	109.854	C4	C3	H13	111.967
C4	N5	H16	113.326	N5	C1	C6	115.737
N5	C1	H9	110.015	N5	C4	H14	110.449
N5	C4	H15	112.935	C6	C1	H9	104.570
C6	O8	H17	107.124	O7	C6	O8	122.767
H10	C2	H11	107.845	H12	C3	H13	108.000
H14	C4	H15	107.935

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.317
2	C	0.673
3	C	0.657
4	C	0.921
5	N	-0.371
6	C	0.930
7	O	-0.592
8	O	-0.572
9	H	-0.306
10	H	-0.232
11	H	-0.352
12	H	-0.295
13	H	-0.242
14	H	-0.348
15	H	-0.345
16	H	-0.037
17	H	0.194

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

	x	y	z	Total
	0.266	-1.272	-0.351	1.346
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.242	0.016	0.144
y	0.016	11.425	0.092
z	0.144	0.092	9.786

<r²> (average value of r²) Å²

<r²>	261.634
(<r²>)^1/2	16.175

All results from a given calculation for C₅H₉NO₂ (Proline)

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

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)