CCCBDB calculation results Page

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

Energy calculated at LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-399.106529
Energy at 298.15K	-399.118861
HF Energy	-399.106529
Nuclear repulsion energy	400.420672

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 LSDA/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3573	68.52
2	A	3462	3423	11.00
3	A	3081	3046	11.66
4	A	3063	3029	5.93
5	A	3035	3001	25.06
6	A	3024	2989	19.39
7	A	3011	2977	15.16
8	A	2964	2931	15.78
9	A	2851	2818	77.29
10	A	1792	1771	242.85
11	A	1434	1417	1.90
12	A	1419	1403	10.78
13	A	1401	1385	2.92
14	A	1386	1371	31.81
15	A	1331	1316	43.29
16	A	1298	1283	3.54
17	A	1267	1253	13.49
18	A	1253	1238	5.40
19	A	1243	1229	2.07
20	A	1201	1188	8.30
21	A	1191	1178	4.73
22	A	1179	1166	15.64
23	A	1147	1134	22.12
24	A	1127	1114	167.55
25	A	1121	1108	18.02
26	A	1061	1049	0.33
27	A	1058	1046	1.04
28	A	996	985	7.01
29	A	960	949	7.79
30	A	933	922	3.08
31	A	899	888	2.28
32	A	862	853	43.70
33	A	820	811	29.53
34	A	769	761	4.77
35	A	730	722	41.83
36	A	665	657	99.97
37	A	605	598	37.31
38	A	575	568	16.55
39	A	502	496	35.84
40	A	482	477	17.29
41	A	347	343	2.57
42	A	253	250	2.70
43	A	188	186	0.12
44	A	65	64	0.19
45	A	43	42	2.61

Unscaled Zero Point Vibrational Energy (zpe) 30851.9 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 30503.3 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 LSDA/aug-cc-pVDZ

A	B	C
0.12036	0.05878	0.04724

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	0.147	0.803
C2	0.901	1.246	0.327
C3	1.978	0.500	-0.478
C4	1.461	-0.929	-0.564
N5	0.721	-1.067	0.676
C6	-1.339	0.171	0.007
O7	-1.885	1.164	-0.413
O8	-1.830	-1.070	-0.164
H9	-0.357	0.300	1.859
H10	1.338	1.772	1.192
H11	0.344	1.985	-0.276
H12	2.943	0.520	0.059
H13	2.133	0.942	-1.478
H14	2.271	-1.680	-0.619
H15	0.815	-1.048	-1.468
H16	0.135	-1.906	0.708
H17	-2.673	-0.973	-0.652

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5278	2.4233	2.3030	1.4429	1.5173	2.4271	2.3653	1.1105	2.1707	2.1671	3.1048	3.2548	3.2764	2.7076	2.0635	3.2042
C2	1.5278		1.5376	2.4158	2.3460	2.5049	2.8841	3.6143	2.1965	1.1030	1.1043	2.1840	2.2062	3.3657	2.9136	3.2659	4.3194
C3	2.4233	1.5376		1.5225	2.3173	3.3687	3.9210	4.1316	3.3099	2.1945	2.2172	1.1044	1.1041	2.2040	2.1749	3.2552	4.8827
C4	2.3030	2.4158	1.5225		1.4504	3.0619	3.9500	3.3184	3.2687	3.2238	3.1342	2.1642	2.1885	1.1055	1.1171	2.0811	4.1357
N5	1.4429	2.3460	2.3173	1.4504		2.4948	3.5997	2.6860	2.1048	2.9509	3.2194	2.7996	3.2668	2.1101	2.1456	1.0237	3.6461
C6	1.5173	2.5049	3.3687	3.0619	2.4948		1.2088	1.3456	2.1004	3.3369	2.4909	4.2967	3.8543	4.1044	2.8811	2.6418	1.8771
O7	2.4271	2.8841	3.9210	3.9500	3.5997	1.2088		2.2485	2.8716	3.6521	2.3802	4.8943	4.1633	5.0402	3.6470	3.8426	2.2903
O8	2.3653	3.6143	4.1316	3.3184	2.6860	1.3456	2.2485		2.8532	4.4671	3.7517	5.0362	4.6351	4.1710	2.9492	2.3072	0.9789
H9	1.1105	2.1965	3.3099	3.2687	2.1048	2.1004	2.8716	2.8532		2.3421	2.8086	3.7655	4.2129	4.1183	3.7758	2.5361	3.6458
H10	2.1707	1.1030	2.1945	3.2238	2.9509	3.3369	3.6521	4.4671	2.3421		1.7852	2.3297	2.9067	4.0075	3.9115	3.8999	5.1989
H11	2.1671	1.1043	2.2172	3.1342	3.2194	2.4909	2.3802	3.7517	2.8086	1.7852		3.0023	2.3945	4.1546	3.2932	4.0192	4.2427
H12	3.1048	2.1840	1.1044	2.1642	2.7996	4.2967	4.8943	5.0362	3.7655	2.3297	3.0023		1.7879	2.3976	3.0524	3.7673	5.8550
H13	3.2548	2.2062	1.1041	2.1885	3.2668	3.8543	4.1633	4.6351	4.2129	2.9067	2.3945	1.7879		2.7627	2.3874	4.1092	5.2398
H14	3.2764	3.3657	2.2040	1.1055	2.1101	4.1044	5.0402	4.1710	4.1183	4.0075	4.1546	2.3976	2.7627		1.7995	2.5245	4.9947
H15	2.7076	2.9136	2.1749	1.1171	2.1456	2.8811	3.6470	2.9492	3.7758	3.9115	3.2932	3.0524	2.3874	1.7995		2.4357	3.5836
H16	2.0635	3.2659	3.2552	2.0811	1.0237	2.6418	3.8426	2.3072	2.5361	3.8999	4.0192	3.7673	4.1092	2.5245	2.4357		3.2571
H17	3.2042	4.3194	4.8827	4.1357	3.6461	1.8771	2.2903	0.9789	3.6458	5.1989	4.2427	5.8550	5.2398	4.9947	3.5836	3.2571

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.470	C1	C2	H10	110.152
C1	C2	H11	109.794	C1	N5	C4	105.498
C1	N5	H16	112.452	C1	C6	O7	125.449
C1	C6	O8	111.283	C2	C1	N5	104.283
C2	C1	C6	110.694	C2	C1	H9	111.745
C2	C3	C4	104.268	C2	C3	H12	110.434
C2	C3	H13	112.226	C3	C2	H10	111.348
C3	C2	H11	113.102	C3	C4	N5	102.398
C3	C4	H14	113.034	C3	C4	H15	110.011
C4	C3	H12	109.924	C4	C3	H13	111.868
C4	N5	H16	113.399	N5	C1	C6	114.849
N5	C1	H9	110.362	N5	C4	H14	110.568
N5	C4	H15	112.727	C6	C1	H9	105.079
C6	O8	H17	106.652	O7	C6	O8	123.259
H10	C2	H11	107.948	H12	C3	H13	108.105
H14	C4	H15	108.117

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.352
2	C	0.814
3	C	0.825
4	C	1.018
5	N	-0.139
6	C	0.600
7	O	-0.446
8	O	-0.417
9	H	-0.419
10	H	-0.318
11	H	-0.434
12	H	-0.384
13	H	-0.320
14	H	-0.425
15	H	-0.442
16	H	-0.053
17	H	0.187

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

	x	y	z	Total
	0.153	-1.413	-0.319	1.457
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.464	6.080	-1.315
y	6.080	-50.244	2.665
z	-1.315	2.665	-48.411

Traceless
	x	y	z
x	1.864	6.080	-1.315
y	6.080	-2.307	2.665
z	-1.315	2.665	0.443

Polar
3z²-r²	0.886
x²-y²	2.780
xy	6.080
xz	-1.315
yz	2.665

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

	x	y	z
x	12.565	0.025	0.213
y	0.025	11.715	0.150
z	0.213	0.150	10.224

<r²> (average value of r²) Å²

<r²>	254.110
(<r²>)^1/2	15.941

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)