CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-401.117097
Energy at 298.15K	-401.129549
HF Energy	-401.117097
Nuclear repulsion energy	397.946349

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3645	67.52
2	A	3573	3441	7.05
3	A	3139	3023	21.13
4	A	3113	2998	13.35
5	A	3091	2977	23.41
6	A	3084	2971	53.21
7	A	3067	2954	17.55
8	A	3031	2919	20.60
9	A	2940	2831	80.65
10	A	1838	1771	260.17
11	A	1523	1467	0.66
12	A	1506	1450	7.87
13	A	1485	1430	1.58
14	A	1452	1399	21.97
15	A	1369	1318	18.94
16	A	1363	1313	10.13
17	A	1331	1281	6.08
18	A	1325	1276	13.67
19	A	1314	1265	3.39
20	A	1257	1211	3.70
21	A	1242	1196	2.48
22	A	1216	1171	13.87
23	A	1203	1158	6.13
24	A	1168	1125	209.45
25	A	1152	1110	56.94
26	A	1106	1065	2.45
27	A	1082	1042	7.37
28	A	1004	967	5.46
29	A	967	931	7.53
30	A	935	900	3.35
31	A	921	887	3.08
32	A	887	855	50.81
33	A	844	813	33.96
34	A	786	757	2.28
35	A	746	718	44.42
36	A	676	651	100.07
37	A	626	603	52.89
38	A	592	570	16.30
39	A	511	492	35.04
40	A	494	476	14.12
41	A	349	336	2.35
42	A	259	250	3.01
43	A	185	178	0.23
44	A	58	56	0.21
45	A	41	39	1.99

Unscaled Zero Point Vibrational Energy (zpe) 31815.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 30641.4 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 B3PW91/6-311G**

A	B	C
0.12096	0.05697	0.04579

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.146	0.796
C2	0.907	1.255	0.321
C3	2.005	0.508	-0.474
C4	1.496	-0.935	-0.559
N5	0.734	-1.071	0.677
C6	-1.363	0.170	0.002
O7	-1.914	1.158	-0.407
O8	-1.863	-1.070	-0.169
H9	-0.356	0.300	1.839
H10	1.331	1.778	1.179
H11	0.368	1.987	-0.280
H12	2.952	0.536	0.070
H13	2.173	0.943	-1.461
H14	2.305	-1.670	-0.597
H15	0.879	-1.066	-1.466
H16	0.160	-1.904	0.704
H17	-2.698	-0.970	-0.643

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5408	2.4442	2.3238	1.4529	1.5335	2.4367	2.3855	1.0974	2.1734	2.1734	3.1146	3.2678	3.2845	2.7295	2.0631	3.2127
C2	1.5408		1.5477	2.4322	2.3590	2.5369	2.9151	3.6498	2.1936	1.0909	1.0901	2.1818	2.2082	3.3685	2.9290	3.2686	4.3452
C3	2.4442	1.5477		1.5321	2.3314	3.4190	3.9731	4.1890	3.3118	2.1910	2.2145	1.0921	1.0918	2.2014	2.1743	3.2575	4.9332
C4	2.3238	2.4322	1.5321		1.4594	3.1166	4.0038	3.3847	3.2719	3.2263	3.1441	2.1625	2.1901	1.0931	1.1043	2.0789	4.1956
N5	1.4529	2.3590	2.3314	1.4594		2.5283	3.6263	2.7310	2.1009	2.9539	3.2249	2.8056	3.2712	2.1098	2.1482	1.0120	3.6785
C6	1.5335	2.5369	3.4190	3.1166	2.5283		1.2026	1.3477	2.0990	3.3518	2.5262	4.3315	3.9046	4.1469	2.9517	2.6675	1.8701
O7	2.4367	2.9151	3.9731	4.0038	3.6263	1.2026		2.2413	2.8647	3.6648	2.4315	4.9284	4.2260	5.0818	3.7240	3.8615	2.2801
O8	2.3855	3.6498	4.1890	3.3847	2.7310	1.3477	2.2413		2.8598	4.4872	3.7866	5.0814	4.6918	4.2322	3.0337	2.3560	0.9658
H9	1.0974	2.1936	3.3118	3.2719	2.1009	2.0990	2.8647	2.8598		2.3385	2.8042	3.7587	4.2072	4.1097	3.7830	2.5318	3.6413
H10	2.1734	1.0909	2.1910	3.2263	2.9539	3.3518	3.6648	4.4872	2.3385		1.7610	2.3240	2.8945	3.9986	3.9100	3.8932	5.2069
H11	2.1734	1.0901	2.2145	3.1441	3.2249	2.5262	2.4315	3.7866	2.8042	1.7610		2.9837	2.3960	4.1496	3.3144	4.0192	4.2756
H12	3.1146	2.1818	1.0921	2.1625	2.8056	4.3315	4.9284	5.0814	3.7587	2.3240	2.9837		1.7654	2.3932	3.0361	3.7617	5.8907
H13	3.2678	2.2082	1.0918	2.1901	3.2712	3.9046	4.2260	4.6918	4.2072	2.8945	2.3960	1.7654		2.7549	2.3891	4.1045	5.2969
H14	3.2845	3.3685	2.2014	1.0931	2.1098	4.1469	5.0818	4.2322	4.1097	3.9986	4.1496	2.3932	2.7549		1.7749	2.5194	5.0518
H15	2.7295	2.9290	2.1743	1.1043	2.1482	2.9517	3.7240	3.0337	3.7830	3.9100	3.3144	3.0361	2.3891	1.7749		2.4351	3.6723
H16	2.0631	3.2686	3.2575	2.0789	1.0120	2.6675	3.8615	2.3560	2.5318	3.8932	4.0192	3.7617	4.1045	2.5194	2.4351		3.2953
H17	3.2127	4.3452	4.9332	4.1956	3.6785	1.8701	2.2801	0.9658	3.6413	5.2069	4.2756	5.8907	5.2969	5.0518	3.6723	3.2953

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.629	C1	C2	H10	110.176
C1	C2	H11	110.219	C1	N5	C4	105.867
C1	N5	H16	112.416	C1	C6	O7	125.461
C1	C6	O8	111.620	C2	C1	N5	103.955
C2	C1	C6	111.216	C2	C1	H9	111.391
C2	C3	C4	104.317	C2	C3	H12	110.294
C2	C3	H13	112.417	C3	C2	H10	111.096
C3	C2	H11	113.030	C3	C4	N5	102.372
C3	C4	H14	112.915	C3	C4	H15	110.063
C4	C3	H12	109.857	C4	C3	H13	112.073
C4	N5	H16	113.292	N5	C1	C6	115.666
N5	C1	H9	110.150	N5	C4	H14	110.674
N5	C4	H15	113.117	C6	C1	H9	104.628
C6	O8	H17	106.699	O7	C6	O8	122.905
H10	C2	H11	107.692	H12	C3	H13	107.872
H14	C4	H15	107.749

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.145
2	C	-0.239
3	C	-0.246
4	C	-0.109
5	N	-0.398
6	C	0.381
7	O	-0.343
8	O	-0.339
9	H	0.167
10	H	0.139
11	H	0.157
12	H	0.135
13	H	0.131
14	H	0.127
15	H	0.110
16	H	0.210
17	H	0.260

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

	x	y	z	Total
	0.065	-1.334	-0.418	1.399
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.963	5.845	-1.119
y	5.845	-49.399	2.626
z	-1.119	2.626	-47.212

Traceless
	x	y	z
x	2.343	5.845	-1.119
y	5.845	-2.812	2.626
z	-1.119	2.626	0.469

Polar
3z²-r²	0.938
x²-y²	3.436
xy	5.845
xz	-1.119
yz	2.626

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

	x	y	z
x	10.488	0.043	0.057
y	0.043	9.898	0.183
z	0.057	0.183	8.215

<r²> (average value of r²) Å²

<r²>	258.650
(<r²>)^1/2	16.083

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)