CCCBDB calculation results Page

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

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-395.364959
Energy at 298.15K	-395.376807
HF Energy	-395.214480
Nuclear repulsion energy	388.115336

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 B2PLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3778	3778	15.88
2	A	3611	3611	1.03
3	A	3518	3518	1.52
4	A	3510	3510	0.21
5	A	3467	3467	4.97
6	A	3403	3403	2.11
7	A	3395	3395	1.48
8	A	3387	3387	1.33
9	A	3332	3332	11.68
10	A	1859	1859	50.46
11	A	1705	1705	2.34
12	A	1694	1694	1.54
13	A	1683	1683	0.50
14	A	1573	1573	2.74
15	A	1507	1507	5.15
16	A	1491	1491	10.45
17	A	1475	1475	13.12
18	A	1456	1456	0.58
19	A	1418	1418	6.95
20	A	1386	1386	7.36
21	A	1369	1369	3.98
22	A	1334	1334	3.16
23	A	1278	1278	5.19
24	A	1243	1243	15.77
25	A	1219	1219	115.42
26	A	1196	1196	4.08
27	A	1175	1175	2.55
28	A	1105	1105	13.69
29	A	1038	1038	2.86
30	A	1003	1003	1.45
31	A	996	996	4.36
32	A	967	967	21.54
33	A	881	881	2.85
34	A	816	816	1.03
35	A	758	758	9.35
36	A	650	650	22.36
37	A	625	625	60.97
38	A	581	581	22.26
39	A	512	512	8.05
40	A	449	449	20.36
41	A	309	309	4.24
42	A	221	221	1.68
43	A	163	163	0.56
44	A	68	68	0.43
45	A	46	46	0.38

Unscaled Zero Point Vibrational Energy (zpe) 34324.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34324.6 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 B2PLYP/STO-3G

A	B	C
0.11178	0.05509	0.04469

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.142	0.821
C2	0.934	1.270	0.351
C3	2.044	0.527	-0.476
C4	1.533	-0.942	-0.590
N5	0.751	-1.104	0.670
C6	-1.397	0.182	-0.003
O7	-1.966	1.204	-0.431
O8	-1.901	-1.111	-0.150
H9	-0.343	0.277	1.882
H10	1.371	1.780	1.221
H11	0.396	2.022	-0.245
H12	3.000	0.549	0.067
H13	2.206	0.984	-1.463
H14	2.349	-1.684	-0.642
H15	0.914	-1.057	-1.506
H16	0.152	-1.960	0.672
H17	-2.772	-0.995	-0.645

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5670	2.4907	2.3798	1.4880	1.5820	2.5258	2.4396	1.1091	2.2023	2.2062	3.1650	3.3169	3.3492	2.7896	2.1167	3.2974
C2	1.5670		1.5708	2.4773	2.4025	2.5963	3.0048	3.7358	2.2274	1.0990	1.1004	2.2058	2.2334	3.4222	2.9773	3.3384	4.4567
C3	2.4907	1.5708		1.5599	2.3761	3.4902	4.0672	4.2836	3.3645	2.2145	2.2376	1.0993	1.0997	2.2378	2.2015	3.3287	5.0541
C4	2.3798	2.4773	1.5599		1.4913	3.1925	4.1078	3.4655	3.3336	3.2735	3.1941	2.1929	2.2198	1.1039	1.1118	2.1290	4.3059
N5	1.4880	2.4025	2.3761	1.4913		2.5927	3.7315	2.7759	2.1384	3.0009	3.2771	2.8557	3.3207	2.1472	2.1831	1.0443	3.7626
C6	1.5820	2.5963	3.4902	3.1925	2.5927		1.2453	1.3961	2.1612	3.4215	2.5801	4.4123	3.9689	4.2335	3.0231	2.7282	1.9215
O7	2.5258	3.0048	4.0672	4.1078	3.7315	1.2453		2.3326	2.9740	3.7678	2.5068	5.0336	4.3031	5.1965	3.8164	3.9638	2.3517
O8	2.4396	3.7358	4.2836	3.4655	2.7759	1.3961	2.3326		2.9125	4.5759	3.8860	5.1786	4.7931	4.3162	3.1251	2.3687	1.0090
H9	1.1091	2.2274	3.3645	3.3336	2.1384	2.1612	2.9740	2.9125		2.3731	2.8487	3.8134	4.2642	4.1785	3.8523	2.5904	3.7290
H10	2.2023	1.0990	2.2145	3.2735	3.0009	3.4215	3.7678	4.5759	2.3731		1.7770	2.3453	2.9215	4.0528	3.9618	3.9711	5.3242
H11	2.2062	1.1004	2.2376	3.1941	3.2771	2.5801	2.5068	3.8860	2.8487	1.7770		3.0078	2.4162	4.2082	3.3681	4.0935	4.3936
H12	3.1650	2.2058	1.0993	2.1929	2.8557	4.4123	5.0336	5.1786	3.8134	2.3453	3.0078		1.7776	2.4318	3.0667	3.8433	6.0175
H13	3.3169	2.2334	1.0997	2.2198	3.3207	3.9689	4.3031	4.7931	4.2642	2.9215	2.4162	1.7776		2.7951	2.4157	4.1763	5.4192
H14	3.3492	3.4222	2.2378	1.1039	2.1472	4.2335	5.1965	4.3162	4.1785	4.0528	4.2082	2.4318	2.7951		1.7883	2.5747	5.1675
H15	2.7896	2.9773	2.2015	1.1118	2.1831	3.0231	3.8164	3.1251	3.8523	3.9618	3.3681	3.0667	2.4157	1.7883		2.4782	3.7867
H16	2.1167	3.3384	3.3287	2.1290	1.0443	2.7282	3.9638	2.3687	2.5904	3.9711	4.0935	3.8433	4.1763	2.5747	2.4782		3.3493
H17	3.2974	4.4567	5.0541	4.3059	3.7626	1.9215	2.3517	1.0090	3.7290	5.3242	4.3936	6.0175	5.4192	5.1675	3.7867	3.3493

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.080	C1	C2	H10	110.158
C1	C2	H11	110.376	C1	N5	C4	106.030
C1	N5	H16	112.230	C1	C6	O7	126.180
C1	C6	O8	109.850	C2	C1	N5	103.674
C2	C1	C6	111.069	C2	C1	H9	111.533
C2	C3	C4	104.613	C2	C3	H12	110.152
C2	C3	H13	112.311	C3	C2	H10	110.849
C3	C2	H11	112.600	C3	C4	N5	102.270
C3	C4	H14	113.187	C3	C4	H15	109.843
C4	C3	H12	109.891	C4	C3	H13	111.993
C4	N5	H16	113.027	N5	C1	C6	115.209
N5	C1	H9	109.997	N5	C4	H14	110.776
N5	C4	H15	113.196	C6	C1	H9	105.505
C6	O8	H17	104.916	O7	C6	O8	123.937
H10	C2	H11	107.786	H12	C3	H13	107.873
H14	C4	H15	107.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.000
2	C	-0.125
3	C	-0.121
4	C	-0.055
5	N	-0.295
6	C	0.203
7	O	-0.213
8	O	-0.234
9	H	0.079
10	H	0.072
11	H	0.076
12	H	0.071
13	H	0.067
14	H	0.071
15	H	0.052
16	H	0.157
17	H	0.195

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

	x	y	z	Total
	-0.715	-0.198	-0.984	1.233
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.541	3.746	-0.863
y	3.746	-47.278	3.605
z	-0.863	3.605	-44.160

Traceless
	x	y	z
x	4.177	3.746	-0.863
y	3.746	-4.427	3.605
z	-0.863	3.605	0.250

Polar
3z²-r²	0.499
x²-y²	5.736
xy	3.746
xz	-0.863
yz	3.605

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

	x	y	z
x	5.959	0.203	0.303
y	0.203	5.525	0.029
z	0.303	0.029	4.266

<r²> (average value of r²) Å²

<r²>	265.009
(<r²>)^1/2	16.279

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP/STO-3G

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: B2PLYP/STO-3G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)