CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-393.710890
Energy at 298.15K	-393.723227
HF Energy	-393.710890
Nuclear repulsion energy	393.131501

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4251	3471	6.13
2	A	3991	3258	0.19
3	A	3750	3062	0.48
4	A	3745	3058	0.61
5	A	3704	3025	4.47
6	A	3634	2967	0.81
7	A	3627	2961	1.45
8	A	3624	2959	0.16
9	A	3572	2917	8.69
10	A	2134	1742	74.95
11	A	1843	1505	3.39
12	A	1828	1493	0.86
13	A	1812	1479	0.16
14	A	1732	1414	4.72
15	A	1662	1357	2.62
16	A	1643	1341	12.12
17	A	1616	1320	13.43
18	A	1596	1303	1.78
19	A	1558	1272	9.82
20	A	1535	1254	16.95
21	A	1486	1213	1.85
22	A	1461	1193	0.82
23	A	1391	1136	7.58
24	A	1381	1127	134.83
25	A	1355	1106	7.98
26	A	1299	1061	3.93
27	A	1276	1042	0.86
28	A	1171	956	7.15
29	A	1139	930	5.10
30	A	1097	896	9.37
31	A	1080	882	0.35
32	A	1053	860	37.08
33	A	956	781	4.69
34	A	897	733	0.92
35	A	838	684	14.01
36	A	714	583	16.09
37	A	660	539	41.51
38	A	599	489	47.30
39	A	560	457	49.83
40	A	483	394	20.01
41	A	344	280	3.45
42	A	250	204	1.57
43	A	173	141	0.81
44	A	59	48	0.52
45	A	44	36	0.37

Unscaled Zero Point Vibrational Energy (zpe) 37310.4 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 30463.9 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 HF/STO-3G

A	B	C
0.11730	0.05539	0.04522

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.043	0.154	0.825
C2	0.947	1.257	0.345
C3	2.034	0.504	-0.479
C4	1.510	-0.952	-0.583
N5	0.729	-1.100	0.669
C6	-1.385	0.192	0.005
O7	-1.925	1.195	-0.438
O8	-1.914	-1.083	-0.148
H9	-0.323	0.296	1.876
H10	1.391	1.762	1.200
H11	0.424	2.005	-0.248
H12	2.982	0.519	0.053
H13	2.191	0.951	-1.457
H14	2.311	-1.693	-0.635
H15	0.893	-1.064	-1.483
H16	0.117	-1.936	0.665
H17	-2.765	-0.966	-0.645

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5579	2.4768	2.3703	1.4813	1.5727	2.4943	2.4448	1.0968	2.1867	2.1897	3.1430	3.2917	3.3292	2.7717	2.1018	3.2906
C2	1.5579		1.5584	2.4621	2.3899	2.5858	2.9777	3.7290	2.2090	1.0868	1.0885	2.1843	2.2120	3.3950	2.9551	3.3144	4.4392
C3	2.4768	1.5584		1.5506	2.3650	3.4667	4.0190	4.2673	3.3382	2.1938	2.2131	1.0870	1.0874	2.2195	2.1833	3.3062	5.0219
C4	2.3703	2.4621	1.5506		1.4834	3.1682	4.0540	3.4540	3.3115	3.2492	3.1679	2.1760	2.2022	1.0922	1.0969	2.1131	4.2762
N5	1.4813	2.3899	2.3650	1.4834		2.5653	3.6799	2.7664	2.1245	2.9853	3.2523	2.8423	3.2967	2.1341	2.1583	1.0353	3.7361
C6	1.5727	2.5858	3.4667	3.1682	2.5653		1.2225	1.3894	2.1527	3.4050	2.5730	4.3790	3.9375	4.1982	2.9964	2.6868	1.9162
O7	2.4943	2.9777	4.0190	4.0540	3.6799	1.2225		2.2969	2.9541	3.7416	2.4918	4.9775	4.2479	5.1311	3.7595	3.8975	2.3282
O8	2.4448	3.7290	4.2673	3.4540	2.7664	1.3894	2.2969		2.9199	4.5642	3.8742	5.1551	4.7648	4.2965	3.1075	2.3479	0.9932
H9	1.0968	2.2090	3.3382	3.3115	2.1245	2.1527	2.9541	2.9199		2.3549	2.8266	3.7813	4.2264	4.1473	3.8217	2.5768	3.7297
H10	2.1867	1.0868	2.1938	3.2492	2.9853	3.4050	3.7416	4.5642	2.3549		1.7582	2.3215	2.8909	4.0182	3.9276	3.9470	5.3029
H11	2.1897	1.0885	2.2131	3.1679	3.2523	2.5730	2.4918	3.8742	2.8266	1.7582		2.9732	2.3867	4.1694	3.3404	4.0563	4.3766
H12	3.1430	2.1843	1.0870	2.1760	2.8423	4.3790	4.9775	5.1551	3.7813	2.3215	2.9732		1.7582	2.4116	3.0378	3.8220	5.9770
H13	3.2917	2.2120	1.0874	2.2022	3.2967	3.9375	4.2479	4.7648	4.2264	2.8909	2.3867	1.7582		2.7713	2.3971	4.1397	5.3762
H14	3.3292	3.3950	2.2195	1.0922	2.1341	4.1982	5.1311	4.2965	4.1473	4.0182	4.1694	2.4116	2.7713		1.7685	2.5616	5.1285
H15	2.7717	2.9551	2.1833	1.0969	2.1583	2.9964	3.7595	3.1075	3.8217	3.9276	3.3404	3.0378	2.3971	1.7685		2.4440	3.7538
H16	2.1018	3.3144	3.3062	2.1131	1.0353	2.6868	3.8975	2.3479	2.5768	3.9470	4.0563	3.8220	4.1397	2.5616	2.4440		3.3116
H17	3.2906	4.4392	5.0219	4.2762	3.7361	1.9162	2.3282	0.9932	3.7297	5.3029	4.3766	5.9770	5.3762	5.1285	3.7538	3.3116

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.269	C1	C2	H10	110.280
C1	C2	H11	110.414	C1	N5	C4	106.170
C1	N5	H16	112.055	C1	C6	O7	125.885
C1	C6	O8	111.102	C2	C1	N5	103.669
C2	C1	C6	111.381	C2	C1	H9	111.449
C2	C3	C4	104.725	C2	C3	H12	110.037
C2	C3	H13	112.227	C3	C2	H10	110.802
C3	C2	H11	112.242	C3	C4	N5	102.408
C3	C4	H14	113.095	C3	C4	H15	109.922
C4	C3	H12	109.930	C4	C3	H13	111.993
C4	N5	H16	112.853	N5	C1	C6	114.247
N5	C1	H9	110.098	N5	C4	H14	110.997
N5	C4	H15	112.681	C6	C1	H9	106.118
C6	O8	H17	105.874	O7	C6	O8	123.008
H10	C2	H11	107.849	H12	C3	H13	107.919
H14	C4	H15	107.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.024
2	C	-0.109
3	C	-0.103
4	C	-0.025
5	N	-0.325
6	C	0.296
7	O	-0.270
8	O	-0.300
9	H	0.074
10	H	0.065
11	H	0.072
12	H	0.064
13	H	0.060
14	H	0.065
15	H	0.044
16	H	0.163
17	H	0.206

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

	x	y	z	Total
	-0.382	-0.187	-0.782	0.890
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.171	3.296	-1.038
y	3.296	-47.966	3.778
z	-1.038	3.778	-44.458

Traceless
	x	y	z
x	4.041	3.296	-1.038
y	3.296	-4.652	3.778
z	-1.038	3.778	0.611

Polar
3z²-r²	1.221
x²-y²	5.795
xy	3.296
xz	-1.038
yz	3.778

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

	x	y	z
x	5.528	0.132	0.247
y	0.132	5.172	-0.059
z	0.247	-0.059	4.086

<r²> (average value of r²) Å²

<r²>	261.857
(<r²>)^1/2	16.182

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HF/STO-3G

States and conformations

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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)