CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-398.913894
Energy at 298.15K	-398.926728
HF Energy	-398.913894
Nuclear repulsion energy	399.928429

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 HF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4102	3733	124.91
2	A	3801	3459	10.66
3	A	3269	2976	25.23
4	A	3229	2939	39.22
5	A	3220	2931	27.56
6	A	3214	2925	73.18
7	A	3189	2903	27.87
8	A	3174	2888	25.59
9	A	3084	2807	82.98
10	A	1989	1811	355.91
11	A	1656	1508	0.90
12	A	1637	1490	3.39
13	A	1615	1470	1.20
14	A	1595	1451	29.64
15	A	1507	1372	25.09
16	A	1496	1362	15.35
17	A	1458	1327	2.27
18	A	1447	1317	30.88
19	A	1441	1312	9.80
20	A	1384	1259	12.61
21	A	1360	1238	1.66
22	A	1332	1213	10.33
23	A	1308	1190	25.98
24	A	1293	1177	259.05
25	A	1245	1133	21.27
26	A	1206	1098	1.63
27	A	1150	1047	7.96
28	A	1064	968	6.31
29	A	1034	941	10.62
30	A	996	907	4.06
31	A	971	884	5.96
32	A	951	865	38.40
33	A	913	831	45.00
34	A	850	773	1.64
35	A	808	736	44.97
36	A	717	653	73.11
37	A	665	606	94.09
38	A	632	576	17.00
39	A	547	498	15.06
40	A	535	487	32.69
41	A	376	342	2.03
42	A	281	256	3.74
43	A	192	175	0.27
44	A	42	39	0.24
45	A	29	26	2.47

Unscaled Zero Point Vibrational Energy (zpe) 34003.0 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 30946.1 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 HF/cc-pVTZ

A	B	C
0.12376	0.05676	0.04575

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	0.140	0.780
C2	0.921	1.243	0.330
C3	2.024	0.496	-0.452
C4	1.508	-0.938	-0.557
N5	0.714	-1.078	0.651
C6	-1.360	0.172	-0.011
O7	-1.888	1.150	-0.416
O8	-1.913	-1.029	-0.150
H9	-0.366	0.280	1.809
H10	1.334	1.745	1.193
H11	0.413	1.984	-0.265
H12	2.953	0.512	0.102
H13	2.211	0.936	-1.423
H14	2.302	-1.673	-0.582
H15	0.913	-1.063	-1.463
H16	0.150	-1.898	0.663
H17	-2.739	-0.923	-0.599

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5397	2.4423	2.3220	1.4456	1.5269	2.4110	2.3849	1.0846	2.1618	2.1707	3.1047	3.2584	3.2696	2.7228	2.0510	3.1998
C2	1.5397		1.5450	2.4273	2.3522	2.5431	2.9080	3.6643	2.1840	1.0801	1.0780	2.1712	2.1983	3.3528	2.9216	3.2512	4.3533
C3	2.4423	1.5450		1.5282	2.3264	3.4282	3.9662	4.2334	3.2976	2.1779	2.2010	1.0814	1.0814	2.1907	2.1652	3.2386	4.9720
C4	2.3220	2.4273	1.5282		1.4528	3.1241	3.9892	3.4472	3.2557	3.2085	3.1347	2.1503	2.1805	1.0814	1.0913	2.0629	4.2474
N5	1.4456	2.3522	2.3264	1.4528		2.5107	3.5878	2.7476	2.0865	2.9403	3.2104	2.8000	3.2552	2.0964	2.1238	0.9953	3.6757
C6	1.5269	2.5431	3.4282	3.1241	2.5107		1.1826	1.3295	2.0762	3.3437	2.5479	4.3276	3.9155	4.1399	2.9668	2.6494	1.8565
O7	2.4110	2.9080	3.9662	3.9892	3.5878	1.1826		2.1947	2.8325	3.6503	2.4520	4.9097	4.2262	5.0543	3.7196	3.8217	2.2480
O8	2.3849	3.6643	4.2334	3.4472	2.7476	1.3295	2.1947		2.8190	4.4769	3.8082	5.1104	4.7425	4.2859	3.1167	2.3823	0.9454
H9	1.0846	2.1840	3.2976	3.2557	2.0865	2.0762	2.8325	2.8190		2.3267	2.7949	3.7395	4.1853	4.0805	3.7615	2.5147	3.5884
H10	2.1618	1.0801	2.1779	3.2085	2.9403	3.3437	3.6503	4.4769	2.3267		1.7415	2.3091	2.8755	3.9709	3.8882	3.8665	5.1881
H11	2.1707	1.0780	2.2010	3.1347	3.2104	2.5479	2.4520	3.8082	2.7949	1.7415		2.9584	2.3819	4.1281	3.3121	4.0000	4.3007
H12	3.1047	2.1712	1.0814	2.1503	2.8000	4.3276	4.9097	5.1104	3.7395	2.3091	2.9584		1.7472	2.3800	3.0149	3.7385	5.9112
H13	3.2584	2.1983	1.0814	2.1805	3.2552	3.9155	4.2262	4.7425	4.1853	2.8755	2.3819	1.7472		2.7420	2.3836	4.0778	5.3512
H14	3.2696	3.3528	2.1907	1.0814	2.0964	4.1399	5.0543	4.2859	4.0805	3.9709	4.1281	2.3800	2.7420		1.7543	2.4962	5.0960
H15	2.7228	2.9216	2.1652	1.0913	2.1238	2.9668	3.7196	3.1167	3.7615	3.8882	3.3121	3.0149	2.3836	1.7543		2.4087	3.7552
H16	2.0510	3.2512	3.2386	2.0629	0.9953	2.6494	3.8217	2.3823	2.5147	3.8665	4.0000	3.7385	4.0778	2.4962	2.4087		3.2999
H17	3.1998	4.3533	4.9720	4.2474	3.6757	1.8565	2.2480	0.9454	3.5884	5.1881	4.3007	5.9112	5.3512	5.0960	3.7552	3.2999

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.699	C1	C2	H10	109.979
C1	C2	H11	110.809	C1	N5	C4	106.482
C1	N5	H16	113.045	C1	C6	O7	125.222
C1	C6	O8	113.029	C2	C1	N5	103.944
C2	C1	C6	112.052	C2	C1	H9	111.484
C2	C3	C4	104.339	C2	C3	H12	110.267
C2	C3	H13	112.455	C3	C2	H10	110.884
C3	C2	H11	112.880	C3	C4	N5	102.564
C3	C4	H14	113.054	C3	C4	H15	110.381
C4	C3	H12	109.782	C4	C3	H13	112.217
C4	N5	H16	113.528	N5	C1	C6	115.237
N5	C1	H9	110.288	N5	C4	H14	110.780
N5	C4	H15	112.418	C6	C1	H9	104.030
C6	O8	H17	108.193	O7	C6	O8	121.655
H10	C2	H11	107.600	H12	C3	H13	107.771
H14	C4	H15	107.691

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.012
2	C	-0.223
3	C	-0.197
4	C	-0.093
5	N	-0.285
6	C	0.384
7	O	-0.385
8	O	-0.332
9	H	0.127
10	H	0.118
11	H	0.133
12	H	0.102
13	H	0.111
14	H	0.112
15	H	0.068
16	H	0.135
17	H	0.239

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

	x	y	z	Total
	0.271	-1.467	-0.282	1.518
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.126	6.047	-1.332
y	6.047	-50.222	2.968
z	-1.332	2.968	-47.568

Traceless
	x	y	z
x	2.769	6.047	-1.332
y	6.047	-3.375	2.968
z	-1.332	2.968	0.606

Polar
3z²-r²	1.211
x²-y²	4.096
xy	6.047
xz	-1.332
yz	2.968

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

	x	y	z
x	10.108	-0.025	-0.034
y	-0.025	9.584	0.103
z	-0.034	0.103	8.173

<r²> (average value of r²) Å²

<r²>	258.494
(<r²>)^1/2	16.078

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HF/cc-pVTZ

States and conformations

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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)