CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-401.036894
Energy at 298.15K	-401.049278
HF Energy	-401.036894
Nuclear repulsion energy	396.922898

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3634	72.03
2	A	3588	3445	8.38
3	A	3156	3030	16.56
4	A	3130	3005	13.20
5	A	3105	2981	24.51
6	A	3101	2977	46.25
7	A	3081	2958	20.91
8	A	3044	2922	19.69
9	A	2955	2837	84.59
10	A	1828	1756	282.64
11	A	1528	1467	0.36
12	A	1510	1450	7.33
13	A	1490	1431	1.05
14	A	1451	1393	25.36
15	A	1370	1316	17.96
16	A	1362	1308	17.66
17	A	1332	1279	6.62
18	A	1321	1268	27.71
19	A	1316	1264	2.18
20	A	1258	1208	3.73
21	A	1245	1196	2.31
22	A	1218	1170	16.58
23	A	1204	1156	3.04
24	A	1166	1120	187.96
25	A	1153	1107	70.43
26	A	1109	1065	1.73
27	A	1084	1040	7.14
28	A	1003	963	5.31
29	A	969	930	8.22
30	A	936	899	3.24
31	A	921	885	2.63
32	A	884	848	48.84
33	A	843	809	36.78
34	A	785	754	1.69
35	A	743	714	44.07
36	A	670	643	100.85
37	A	623	598	60.13
38	A	589	566	19.92
39	A	505	485	32.89
40	A	492	473	17.08
41	A	346	333	2.63
42	A	256	246	2.85
43	A	182	174	0.22
44	A	56	54	0.32
45	A	35	33	2.35

Unscaled Zero Point Vibrational Energy (zpe) 31865.9 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 30594.5 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 B3PW91/6-31+G**

A	B	C
0.12053	0.05658	0.04549

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.140	0.791
C2	0.913	1.253	0.328
C3	2.017	0.511	-0.466
C4	1.511	-0.935	-0.562
N5	0.734	-1.078	0.666
C6	-1.366	0.169	-0.004
O7	-1.917	1.167	-0.408
O8	-1.888	-1.067	-0.163
H9	-0.360	0.285	1.836
H10	1.332	1.770	1.194
H11	0.379	1.993	-0.273
H12	2.963	0.537	0.083
H13	2.190	0.951	-1.452
H14	2.321	-1.671	-0.594
H15	0.901	-1.065	-1.475
H16	0.166	-1.917	0.692
H17	-2.732	-0.970	-0.628

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5440	2.4496	2.3302	1.4546	1.5364	2.4440	2.3952	1.0991	2.1762	2.1798	3.1222	3.2740	3.2902	2.7378	2.0712	3.2296
C2	1.5440		1.5500	2.4364	2.3620	2.5451	2.9253	3.6695	2.1980	1.0925	1.0920	2.1854	2.2118	3.3734	2.9366	3.2773	4.3749
C3	2.4496	1.5500		1.5342	2.3351	3.4317	3.9893	4.2227	3.3171	2.1938	2.2177	1.0938	1.0936	2.2060	2.1786	3.2654	4.9774
C4	2.3302	2.4364	1.5342		1.4609	3.1316	4.0240	3.4249	3.2773	3.2299	3.1520	2.1655	2.1931	1.0946	1.1056	2.0850	4.2438
N5	1.4546	2.3620	2.3351	1.4609		2.5325	3.6361	2.7497	2.1028	2.9576	3.2305	2.8135	3.2750	2.1110	2.1478	1.0140	3.7015
C6	1.5364	2.5451	3.4317	3.1316	2.5325		1.2094	1.3510	2.1010	3.3584	2.5386	4.3453	3.9186	4.1620	2.9706	2.6803	1.8850
O7	2.4440	2.9253	3.9893	4.0240	3.6361	1.2094		2.2475	2.8710	3.6728	2.4443	4.9449	4.2435	5.1034	3.7497	3.8809	2.2975
O8	2.3952	3.6695	4.2227	3.4249	2.7497	1.3510	2.2475		2.8564	4.5009	3.8099	5.1149	4.7294	4.2732	3.0820	2.3813	0.9690
H9	1.0991	2.1980	3.3171	3.2773	2.1028	2.1010	2.8710	2.8564		2.3411	2.8127	3.7652	4.2143	4.1125	3.7916	2.5371	3.6440
H10	2.1762	1.0925	2.1938	3.2299	2.9576	3.3584	3.6728	4.5009	2.3411		1.7630	2.3269	2.8997	4.0016	3.9176	3.9001	5.2294
H11	2.1798	1.0920	2.2177	3.1520	3.2305	2.5386	2.4443	3.8099	2.8127	1.7630		2.9867	2.3991	4.1586	3.3270	4.0330	4.3112
H12	3.1222	2.1854	1.0938	2.1655	2.8135	4.3453	4.9449	5.1149	3.7652	2.3269	2.9867		1.7677	2.3968	3.0406	3.7705	5.9337
H13	3.2740	2.2118	1.0936	2.1931	3.2750	3.9186	4.2435	4.7294	4.2143	2.8997	2.3991	1.7677		2.7621	2.3935	4.1136	5.3479
H14	3.2902	3.3734	2.2060	1.0946	2.1110	4.1620	5.1034	4.2732	4.1125	4.0016	4.1586	2.3968	2.7621		1.7774	2.5208	5.1010
H15	2.7378	2.9366	2.1786	1.1056	2.1478	2.9706	3.7497	3.0820	3.7916	3.9176	3.3270	3.0406	2.3935	1.7774		2.4413	3.7314
H16	2.0712	3.2773	3.2654	2.0850	1.0140	2.6803	3.8809	2.3813	2.5371	3.9001	4.0330	3.7705	4.1136	2.5208	2.4413		3.3223
H17	3.2296	4.3749	4.9774	4.2438	3.7015	1.8850	2.2975	0.9690	3.6440	5.2294	4.3112	5.9337	5.3479	5.1010	3.7314	3.3223

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.697	C1	C2	H10	110.078
C1	C2	H11	110.390	C1	N5	C4	106.118
C1	N5	H16	112.856	C1	C6	O7	125.342
C1	C6	O8	111.945	C2	C1	N5	103.898
C2	C1	C6	111.422	C2	C1	H9	111.416
C2	C3	C4	104.365	C2	C3	H12	110.317
C2	C3	H13	112.432	C3	C2	H10	111.059
C3	C2	H11	113.007	C3	C4	N5	102.427
C3	C4	H14	113.038	C3	C4	H15	110.177
C4	C3	H12	109.842	C4	C3	H13	112.051
C4	N5	H16	113.576	N5	C1	C6	115.688
N5	C1	H9	110.082	N5	C4	H14	110.580
N5	C4	H15	112.896	C6	C1	H9	104.504
C6	O8	H17	107.535	O7	C6	O8	122.657
H10	C2	H11	107.614	H12	C3	H13	107.826
H14	C4	H15	107.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	-0.288
3	C	-0.366
4	C	-0.184
5	N	-0.337
6	C	0.240
7	O	-0.429
8	O	-0.445
9	H	0.188
10	H	0.165
11	H	0.191
12	H	0.171
13	H	0.163
14	H	0.155
15	H	0.143
16	H	0.309
17	H	0.380

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

	x	y	z	Total
	0.220	-1.328	-0.445	1.417
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.491	6.220	-1.416
y	6.220	-50.016	2.913
z	-1.416	2.913	-47.971

Traceless
	x	y	z
x	2.502	6.220	-1.416
y	6.220	-2.785	2.913
z	-1.416	2.913	0.283

Polar
3z²-r²	0.565
x²-y²	3.524
xy	6.220
xz	-1.416
yz	2.913

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

	x	y	z
x	11.219	-0.105	0.182
y	-0.105	10.609	0.073
z	0.182	0.073	9.024

<r²> (average value of r²) Å²

<r²>	260.511
(<r²>)^1/2	16.140

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)