CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-401.024407
Energy at 298.15K	-401.036616
HF Energy	-401.024407
Nuclear repulsion energy	392.461390

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3536	3542	33.15
2	A	3402	3407	2.03
3	A	3046	3051	23.65
4	A	3019	3024	15.50
5	A	3002	3007	29.09
6	A	2989	2994	61.19
7	A	2976	2981	14.96
8	A	2933	2938	24.43
9	A	2834	2838	89.14
10	A	1743	1746	205.58
11	A	1456	1458	1.01
12	A	1441	1443	3.96
13	A	1422	1424	0.47
14	A	1395	1397	11.61
15	A	1315	1317	6.61
16	A	1299	1301	6.41
17	A	1283	1285	2.79
18	A	1274	1276	13.16
19	A	1264	1266	1.72
20	A	1206	1207	1.52
21	A	1186	1188	1.74
22	A	1160	1162	7.83
23	A	1156	1157	3.52
24	A	1099	1101	106.57
25	A	1089	1091	119.23
26	A	1065	1066	24.58
27	A	1037	1039	13.41
28	A	965	967	6.31
29	A	919	921	5.37
30	A	893	895	1.75
31	A	882	884	4.98
32	A	857	858	49.95
33	A	809	810	24.71
34	A	749	751	0.79
35	A	710	711	32.80
36	A	656	657	83.19
37	A	603	604	38.78
38	A	573	573	13.00
39	A	491	491	30.36
40	A	466	467	10.17
41	A	338	338	2.08
42	A	251	251	2.75
43	A	184	184	0.21
44	A	66	66	0.23
45	A	41	41	1.51

Unscaled Zero Point Vibrational Energy (zpe) 30538.9 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 30587.7 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/cc-pVDZ

A	B	C
0.11753	0.05547	0.04458

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	0.143	0.799
C2	0.920	1.268	0.330
C3	2.037	0.517	-0.472
C4	1.527	-0.943	-0.567
N5	0.746	-1.085	0.676
C6	-1.387	0.172	-0.002
O7	-1.944	1.175	-0.414
O8	-1.898	-1.085	-0.163
H9	-0.363	0.290	1.856
H10	1.346	1.793	1.203
H11	0.379	2.015	-0.276
H12	2.994	0.546	0.083
H13	2.213	0.960	-1.470
H14	2.346	-1.688	-0.601
H15	0.913	-1.077	-1.493
H16	0.169	-1.931	0.698
H17	-2.749	-0.983	-0.641

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5602	2.4757	2.3550	1.4706	1.5555	2.4714	2.4153	1.1114	2.2015	2.2011	3.1565	3.3099	3.3275	2.7706	2.0882	3.2559
C2	1.5602		1.5668	2.4623	2.3845	2.5758	2.9604	3.7042	2.2213	1.1046	1.1035	2.2093	2.2375	3.4112	2.9703	3.3063	4.4122
C3	2.4757	1.5668		1.5501	2.3566	3.4736	4.0355	4.2603	3.3521	2.2163	2.2432	1.1061	1.1058	2.2303	2.2021	3.2944	5.0182
C4	2.3550	2.4623	1.5501		1.4751	3.1710	4.0694	3.4520	3.3116	3.2641	3.1867	2.1890	2.2159	1.1073	1.1196	2.1023	4.2766
N5	1.4706	2.3845	2.3566	1.4751		2.5669	3.6784	2.7741	2.1241	2.9865	3.2631	2.8399	3.3078	2.1344	2.1758	1.0242	3.7360
C6	1.5555	2.5758	3.4736	3.1710	2.5669		1.2192	1.3661	2.1250	3.3989	2.5668	4.3974	3.9670	4.2135	3.0117	2.7078	1.8959
O7	2.4714	2.9604	4.0355	4.0694	3.6784	1.2192		2.2744	2.9045	3.7179	2.4734	5.0021	4.2944	5.1611	3.7942	3.9175	2.3142
O8	2.4153	3.7042	4.2603	3.4520	2.7741	1.3661	2.2744		2.8848	4.5470	3.8475	5.1624	4.7742	4.3094	3.1095	2.3937	0.9809
H9	1.1114	2.2213	3.3521	3.3116	2.1241	2.1250	2.9045	2.8848		2.3683	2.8410	3.8053	4.2605	4.1580	3.8359	2.5603	3.6802
H10	2.2015	1.1046	2.2163	3.2641	2.9865	3.3989	3.7179	4.5470	2.3683		1.7815	2.3501	2.9312	4.0459	3.9618	3.9379	5.2796
H11	2.2011	1.1035	2.2432	3.1867	3.2631	2.5668	2.4734	3.8475	2.8410	1.7815		3.0204	2.4298	4.2054	3.3655	4.0692	4.3471
H12	3.1565	2.2093	1.1061	2.1890	2.8399	4.3974	5.0021	5.1624	3.8053	2.3501	3.0204		1.7866	2.4242	3.0741	3.8070	5.9862
H13	3.3099	2.2375	1.1058	2.2159	3.3078	3.9670	4.2944	4.7742	4.2605	2.9312	2.4298	1.7866		2.7902	2.4172	4.1517	5.3926
H14	3.3275	3.4112	2.2303	1.1073	2.1344	4.2135	5.1611	4.3094	4.1580	4.0459	4.2054	2.4242	2.7902		1.7959	2.5469	5.1437
H15	2.7706	2.9703	2.2021	1.1196	2.1758	3.0117	3.7942	3.1095	3.8359	3.9618	3.3655	3.0741	2.4172	1.7959		2.4662	3.7602
H16	2.0882	3.3063	3.2944	2.1023	1.0242	2.7078	3.9175	2.3937	2.5603	3.9379	4.0692	3.8070	4.1517	2.5469	2.4662		3.3472
H17	3.2559	4.4122	5.0182	4.2766	3.7360	1.8959	2.3142	0.9809	3.6802	5.2796	4.3471	5.9862	5.3926	5.1437	3.7602	3.3472

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.693	C1	C2	H10	110.231
C1	C2	H11	110.271	C1	N5	C4	106.163
C1	N5	H16	112.423	C1	C6	O7	125.488
C1	C6	O8	111.363	C2	C1	N5	103.726
C2	C1	C6	111.527	C2	C1	H9	111.387
C2	C3	C4	104.368	C2	C3	H12	110.303
C2	C3	H13	112.550	C3	C2	H10	110.942
C3	C2	H11	113.149	C3	C4	N5	102.303
C3	C4	H14	113.071	C3	C4	H15	110.100
C4	C3	H12	109.866	C4	C3	H13	112.004
C4	N5	H16	113.286	N5	C1	C6	116.018
N5	C1	H9	109.927	N5	C4	H14	110.678
N5	C4	H15	113.263	C6	C1	H9	104.422
C6	O8	H17	106.615	O7	C6	O8	123.123
H10	C2	H11	107.565	H12	C3	H13	107.745
H14	C4	H15	107.499

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.010
2	C	0.070
3	C	0.036
4	C	0.083
5	N	-0.136
6	C	0.135
7	O	-0.202
8	O	-0.148
9	H	0.005
10	H	-0.003
11	H	0.005
12	H	0.001
13	H	-0.011
14	H	-0.009
15	H	-0.019
16	H	0.063
17	H	0.141

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

	x	y	z	Total
	0.030	-1.277	-0.331	1.320
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.475	5.486	-0.818
y	5.486	-49.398	2.245
z	-0.818	2.245	-47.629

Traceless
	x	y	z
x	2.039	5.486	-0.818
y	5.486	-2.346	2.245
z	-0.818	2.245	0.307

Polar
3z²-r²	0.615
x²-y²	2.923
xy	5.486
xz	-0.818
yz	2.245

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

	x	y	z
x	10.964	0.139	0.109
y	0.139	10.155	0.281
z	0.109	0.281	8.396

<r²> (average value of r²) Å²

<r²>	265.021
(<r²>)^1/2	16.279

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: BLYP/cc-pVDZ

States and conformations

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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)