CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-398.794724
Energy at 298.15K	-398.806873
HF Energy	-398.794724
Nuclear repulsion energy	391.889441

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	3270	0.92
2	A	3283	3265	1.08
3	A	3079	3062	20.32
4	A	3056	3039	10.46
5	A	3033	3016	17.88
6	A	3026	3009	48.64
7	A	3022	3005	19.95
8	A	3010	2993	11.68
9	A	2890	2874	55.39
10	A	1686	1677	118.35
11	A	1523	1515	6.22
12	A	1511	1502	9.30
13	A	1499	1491	4.84
14	A	1406	1399	5.53
15	A	1350	1342	3.11
16	A	1336	1329	19.41
17	A	1330	1323	7.53
18	A	1325	1318	8.88
19	A	1281	1274	1.63
20	A	1265	1258	4.67
21	A	1210	1203	2.79
22	A	1188	1182	15.45
23	A	1174	1168	1.33
24	A	1096	1090	5.87
25	A	1044	1039	25.58
26	A	1020	1014	33.49
27	A	1014	1009	212.71
28	A	962	957	21.29
29	A	918	913	10.00
30	A	885	880	2.48
31	A	875	870	6.83
32	A	840	836	4.22
33	A	790	785	13.37
34	A	758	754	10.55
35	A	699	696	57.50
36	A	637	634	41.62
37	A	606	603	58.97
38	A	570	567	38.01
39	A	546	543	52.09
40	A	400	398	23.55
41	A	311	310	2.68
42	A	266	264	4.11
43	A	179	178	0.18
44	A	78	78	0.56
45	A	33	33	0.51

Unscaled Zero Point Vibrational Energy (zpe) 30649.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 30481.4 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 BLYP/3-21G

A	B	C
0.12050	0.05308	0.04727

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.062	0.145	0.823
C2	0.906	1.274	0.342
C3	2.026	0.524	-0.476
C4	1.520	-0.948	-0.578
N5	0.728	-1.100	0.677
C6	-1.372	0.182	-0.001
O7	-1.925	1.197	-0.431
O8	-1.869	-1.099	-0.163
H9	-0.364	0.292	1.877
H10	1.338	1.794	1.208
H11	0.355	2.010	-0.258
H12	2.978	0.554	0.074
H13	2.187	0.968	-1.468
H14	2.340	-1.681	-0.620
H15	0.906	-1.066	-1.500
H16	0.148	-1.949	0.708
H17	-2.732	-1.068	-0.666

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5628	2.4877	2.3786	1.4819	1.5483	2.4795	2.4052	1.1062	2.1973	2.1955	3.1571	3.3141	3.3443	2.7924	2.1078	3.2891
C2	1.5628		1.5770	2.4821	2.4045	2.5494	2.9353	3.6861	2.2206	1.0985	1.0979	2.2098	2.2390	3.4226	2.9779	3.3312	4.4429
C3	2.4877	1.5770		1.5596	2.3773	3.4482	4.0078	4.2312	3.3613	2.2188	2.2468	1.0994	1.0992	2.2314	2.1975	3.3229	5.0212
C4	2.3786	2.4821	1.5596		1.4919	3.1584	4.0601	3.4177	3.3331	3.2775	3.1949	2.1920	2.2153	1.1007	1.1137	2.1299	4.2548
N5	1.4819	2.4045	2.3773	1.4919		2.5531	3.6800	2.7300	2.1374	3.0053	3.2693	2.8567	3.3180	2.1492	2.1848	1.0284	3.7121
C6	1.5483	2.5494	3.4482	3.1584	2.5531		1.2322	1.3839	2.1344	3.3771	2.5276	4.3665	3.9291	4.1996	2.9995	2.7127	1.9637
O7	2.4795	2.9353	4.0078	4.0601	3.6800	1.2322		2.3117	2.9294	3.6997	2.4266	4.9700	4.2466	5.1480	3.7782	3.9357	2.4160
O8	2.4052	3.6861	4.2312	3.4177	2.7300	1.3839	2.3117		2.8916	4.5316	3.8237	5.1264	4.7358	4.2738	3.0809	2.3561	0.9993
H9	1.1062	2.2206	3.3613	3.3331	2.1374	2.1344	2.9294	2.8916		2.3663	2.8331	3.8057	4.2605	4.1756	3.8545	2.5790	3.7315
H10	2.1973	1.0985	2.2188	3.2775	3.0053	3.3771	3.6997	4.5316	2.3663		1.7783	2.3483	2.9268	4.0525	3.9621	3.9597	5.3171
H11	2.1955	1.0979	2.2468	3.1949	3.2693	2.5276	2.4266	3.8237	2.8331	1.7783		3.0181	2.4302	4.2061	3.3622	4.0804	4.3787
H12	3.1571	2.2098	1.0994	2.1920	2.8567	4.3665	4.9700	5.1264	3.8057	2.3483	3.0181		1.7818	2.4251	3.0643	3.8303	5.9819
H13	3.3141	2.2390	1.0992	2.2153	3.3180	3.9291	4.2466	4.7358	4.2605	2.9268	2.4302	1.7818		2.7852	2.4034	4.1713	5.3843
H14	3.3443	3.4226	2.2314	1.1007	2.1492	4.1996	5.1480	4.2738	4.1756	4.0525	4.2061	2.4251	2.7852		1.7909	2.5766	5.1094
H15	2.7924	2.9779	2.1975	1.1137	2.1848	2.9995	3.7782	3.0809	3.8545	3.9621	3.3622	3.0643	2.4034	1.7909		2.4956	3.7331
H16	2.1078	3.3312	3.3229	2.1299	1.0284	2.7127	3.9357	2.3561	2.5790	3.9597	4.0804	3.8303	4.1713	2.5766	2.4956		3.3106
H17	3.2891	4.4429	5.0212	4.2548	3.7121	1.9637	2.4160	0.9993	3.7315	5.3171	4.3787	5.9819	5.3843	5.1094	3.7331	3.3106

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.806	C1	C2	H10	110.083
C1	C2	H11	109.976	C1	N5	C4	106.232
C1	N5	H16	112.962	C1	C6	O7	125.807
C1	C6	O8	110.101	C2	C1	N5	104.292
C2	C1	C6	110.061	C2	C1	H9	111.463
C2	C3	C4	104.622	C2	C3	H12	110.036
C2	C3	H13	112.343	C3	C2	H10	110.783
C3	C2	H11	113.050	C3	C4	N5	102.330
C3	C4	H14	112.888	C3	C4	H15	109.443
C4	C3	H12	109.842	C4	C3	H13	111.694
C4	N5	H16	114.095	N5	C1	C6	114.801
N5	C1	H9	110.515	N5	C4	H14	111.086
N5	C4	H15	113.167	C6	C1	H9	105.835
C6	O8	H17	109.919	O7	C6	O8	124.071
H10	C2	H11	108.119	H12	C3	H13	108.274
H14	C4	H15	107.948

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.145
2	C	-0.346
3	C	-0.335
4	C	-0.230
5	N	-0.477
6	C	0.565
7	O	-0.445
8	O	-0.501
9	H	0.205
10	H	0.183
11	H	0.207
12	H	0.192
13	H	0.176
14	H	0.187
15	H	0.169
16	H	0.259
17	H	0.337

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

	x	y	z	Total
	-0.522	-0.638	-0.314	0.882
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.557	2.963	0.116
y	2.963	-50.181	4.804
z	0.116	4.804	-48.272

Traceless
	x	y	z
x	6.670	2.963	0.116
y	2.963	-4.766	4.804
z	0.116	4.804	-1.903

Polar
3z²-r²	-3.807
x²-y²	7.624
xy	2.963
xz	0.116
yz	4.804

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

	x	y	z
x	10.583	0.209	-0.000
y	0.209	8.429	-0.107
z	-0.000	-0.107	7.852

<r²> (average value of r²) Å²

<r²>	261.903
(<r²>)^1/2	16.183

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: BLYP/3-21G

States and conformations

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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)