CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-401.164316
Energy at 298.15K	-401.176479
HF Energy	-401.164316
Nuclear repulsion energy	392.814852

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3586	3576	39.67
2	A	3441	3430	3.08
3	A	3045	3036	25.29
4	A	3018	3009	14.29
5	A	3008	2999	27.28
6	A	2995	2986	59.26
7	A	2983	2974	15.54
8	A	2939	2930	21.83
9	A	2853	2844	84.15
10	A	1726	1721	227.54
11	A	1489	1485	0.88
12	A	1478	1474	4.53
13	A	1462	1457	1.14
14	A	1406	1402	12.70
15	A	1324	1320	5.58
16	A	1307	1303	5.88
17	A	1299	1295	1.51
18	A	1283	1279	2.24
19	A	1281	1277	12.19
20	A	1224	1220	1.35
21	A	1195	1192	0.66
22	A	1174	1171	2.73
23	A	1166	1163	6.02
24	A	1092	1089	16.77
25	A	1084	1081	137.76
26	A	1062	1058	98.62
27	A	1032	1028	26.03
28	A	959	956	8.91
29	A	912	909	7.85
30	A	890	887	1.81
31	A	876	873	3.68
32	A	845	842	31.49
33	A	802	800	39.64
34	A	751	749	0.29
35	A	702	700	35.76
36	A	648	646	84.55
37	A	605	603	46.78
38	A	572	571	14.74
39	A	498	497	36.67
40	A	457	456	9.14
41	A	329	328	2.48
42	A	247	246	2.56
43	A	181	181	0.17
44	A	59	59	0.15
45	A	30	30	2.20

Unscaled Zero Point Vibrational Energy (zpe) 30656.6 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 30564.6 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-pVTZ

A	B	C
0.11963	0.05485	0.04406

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.057	0.140	0.790
C2	0.917	1.264	0.327
C3	2.042	0.520	-0.465
C4	1.546	-0.940	-0.561
N5	0.746	-1.085	0.669
C6	-1.389	0.170	-0.006
O7	-1.944	1.172	-0.407
O8	-1.914	-1.079	-0.166
H9	-0.364	0.286	1.836
H10	1.331	1.785	1.195
H11	0.387	2.003	-0.277
H12	2.984	0.556	0.092
H13	2.221	0.960	-1.451
H14	2.363	-1.671	-0.582
H15	0.950	-1.080	-1.484
H16	0.183	-1.931	0.692
H17	-2.766	-0.980	-0.632

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5575	2.4744	2.3577	1.4694	1.5527	2.4616	2.4186	1.1006	2.1899	2.1924	3.1475	3.2988	3.3185	2.7702	2.0873	3.2579
C2	1.5575		1.5633	2.4578	2.3795	2.5746	2.9557	3.7081	2.2084	1.0935	1.0921	2.1971	2.2254	3.3949	2.9622	3.2985	4.4181
C3	2.4744	1.5633		1.5455	2.3539	3.4795	4.0396	4.2778	3.3376	2.2043	2.2299	1.0948	1.0945	2.2173	2.1890	3.2867	5.0391
C4	2.3577	2.4578	1.5455		1.4740	3.1868	4.0825	3.4854	3.3013	3.2489	3.1760	2.1756	2.2046	1.0959	1.1078	2.0996	4.3123
N5	1.4694	2.3795	2.3539	1.4740		2.5673	3.6727	2.7883	2.1154	2.9756	3.2495	2.8345	3.2942	2.1263	2.1631	1.0167	3.7463
C6	1.5527	2.5746	3.4795	3.1868	2.5673		1.2134	1.3642	2.1117	3.3839	2.5671	4.3916	3.9684	4.2187	3.0367	2.7159	1.8995
O7	2.4616	2.9557	4.0396	4.0825	3.6727	1.2134		2.2642	2.8830	3.6970	2.4786	4.9917	4.2998	5.1635	3.8225	3.9196	2.3147
O8	2.4186	3.7081	4.2778	3.4854	2.7883	1.3642	2.2642		2.8763	4.5371	3.8483	5.1705	4.7869	4.3378	3.1537	2.4210	0.9755
H9	1.1006	2.2084	3.3376	3.3013	2.1154	2.1117	2.8830	2.8763		2.3521	2.8248	3.7854	4.2362	4.1367	3.8238	2.5544	3.6688
H10	2.1899	1.0935	2.2043	3.2489	2.9756	3.3839	3.6970	4.5371	2.3521		1.7620	2.3367	2.9106	4.0202	3.9409	3.9217	5.2692
H11	2.1924	1.0921	2.2299	3.1760	3.2495	2.5671	2.4786	3.8483	2.8248	1.7620		2.9957	2.4144	4.1823	3.3585	4.0571	4.3551
H12	3.1475	2.1971	1.0948	2.1756	2.8345	4.3916	4.9917	5.1705	3.7854	2.3367	2.9957		1.7674	2.4078	3.0490	3.7936	5.9953
H13	3.2988	2.2254	1.0945	2.2046	3.2942	3.9684	4.2998	4.7869	4.2362	2.9106	2.4144	1.7674		2.7742	2.4039	4.1359	5.4137
H14	3.3185	3.3949	2.2173	1.0959	2.1263	4.2187	5.1635	4.3378	4.1367	4.0202	4.1823	2.4078	2.7742		1.7772	2.5379	5.1749
H15	2.7702	2.9622	2.1890	1.1078	2.1631	3.0367	3.8225	3.1537	3.8238	3.9409	3.3585	3.0490	2.4039	1.7772		2.4598	3.8140
H16	2.0873	3.2985	3.2867	2.0996	1.0167	2.7159	3.9196	2.4210	2.5544	3.9217	4.0571	3.7936	4.1359	2.5379	2.4598		3.3693
H17	3.2579	4.4181	5.0391	4.3123	3.7463	1.8995	2.3147	0.9755	3.6688	5.2692	4.3551	5.9953	5.4137	5.1749	3.8140	3.3693

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.903	C1	C2	H10	110.159
C1	C2	H11	110.436	C1	N5	C4	106.453
C1	N5	H16	112.928	C1	C6	O7	125.289
C1	C6	O8	111.864	C2	C1	N5	103.610
C2	C1	C6	111.748	C2	C1	H9	111.202
C2	C3	C4	104.478	C2	C3	H12	110.253
C2	C3	H13	112.518	C3	C2	H10	110.890
C3	C2	H11	113.024	C3	C4	N5	102.413
C3	C4	H14	113.057	C3	C4	H15	110.084
C4	C3	H12	109.799	C4	C3	H13	112.119
C4	N5	H16	113.635	N5	C1	C6	116.291
N5	C1	H9	109.967	N5	C4	H14	110.800
N5	C4	H15	113.057	C6	C1	H9	104.181
C6	O8	H17	107.389	O7	C6	O8	122.794
H10	C2	H11	107.447	H12	C3	H13	107.671
H14	C4	H15	107.500

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.026
2	C	-0.152
3	C	-0.145
4	C	-0.058
5	N	-0.200
6	C	0.255
7	O	-0.280
8	O	-0.260
9	H	0.100
10	H	0.086
11	H	0.093
12	H	0.075
13	H	0.081
14	H	0.079
15	H	0.045
16	H	0.103
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
	0.335	-1.280	-0.424	1.390
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.731	5.908	-0.941
y	5.908	-49.961	2.157
z	-0.941	2.157	-48.261

Traceless
	x	y	z
x	1.380	5.908	-0.941
y	5.908	-1.965	2.157
z	-0.941	2.157	0.585

Polar
3z²-r²	1.170
x²-y²	2.230
xy	5.908
xz	-0.941
yz	2.157

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

	x	y	z
x	11.954	0.068	0.063
y	0.068	11.055	0.269
z	0.063	0.269	9.157

<r²> (average value of r²) Å²

<r²>	266.897
(<r²>)^1/2	16.337

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: BLYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)