CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-401.004326
Energy at 298.15K	-401.016743
HF Energy	-401.004326
Nuclear repulsion energy	397.386811

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3719	3558	57.30
2	A	3558	3404	3.87
3	A	3161	3024	19.25
4	A	3136	3000	13.37
5	A	3111	2976	24.10
6	A	3105	2970	52.95
7	A	3088	2955	16.40
8	A	3045	2913	21.21
9	A	2960	2831	78.02
10	A	1856	1776	236.20
11	A	1551	1484	1.07
12	A	1534	1467	5.67
13	A	1513	1448	0.86
14	A	1466	1402	20.61
15	A	1388	1328	19.87
16	A	1380	1321	10.96
17	A	1348	1289	9.17
18	A	1340	1282	17.08
19	A	1329	1272	2.08
20	A	1270	1215	4.37
21	A	1258	1203	2.74
22	A	1228	1175	16.94
23	A	1215	1163	5.57
24	A	1182	1131	218.82
25	A	1163	1113	39.92
26	A	1119	1071	2.60
27	A	1092	1045	6.83
28	A	1012	969	5.26
29	A	975	932	6.21
30	A	942	902	3.69
31	A	928	888	3.55
32	A	899	860	60.25
33	A	851	814	31.93
34	A	792	758	2.44
35	A	750	718	41.77
36	A	684	655	110.14
37	A	627	600	47.10
38	A	594	568	17.45
39	A	508	486	32.32
40	A	494	473	15.61
41	A	349	334	2.33
42	A	259	248	3.10
43	A	184	176	0.27
44	A	58	56	0.31
45	A	39	38	1.79

Unscaled Zero Point Vibrational Energy (zpe) 32029.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 30642.5 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 B3PW91/6-31G*

A	B	C
0.12035	0.05692	0.04576

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.143	0.796
C2	0.910	1.255	0.326
C3	2.009	0.509	-0.472
C4	1.498	-0.934	-0.563
N5	0.735	-1.074	0.674
C6	-1.363	0.170	-0.001
O7	-1.917	1.164	-0.409
O8	-1.869	-1.072	-0.164
H9	-0.355	0.290	1.843
H10	1.335	1.776	1.188
H11	0.372	1.992	-0.274
H12	2.958	0.535	0.073
H13	2.179	0.947	-1.460
H14	2.306	-1.673	-0.601
H15	0.881	-1.063	-1.473
H16	0.160	-1.909	0.695
H17	-2.710	-0.967	-0.639

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5430	2.4471	2.3254	1.4537	1.5356	2.4443	2.3882	1.0999	2.1771	2.1780	3.1193	3.2727	3.2871	2.7337	2.0652	3.2194
C2	1.5430		1.5495	2.4347	2.3606	2.5400	2.9218	3.6574	2.1982	1.0931	1.0925	2.1854	2.2122	3.3733	2.9341	3.2724	4.3559
C3	2.4471	1.5495		1.5342	2.3326	3.4222	3.9804	4.1998	3.3162	2.1941	2.2179	1.0942	1.0941	2.2061	2.1786	3.2607	4.9478
C4	2.3254	2.4347	1.5342		1.4596	3.1178	4.0103	3.3935	3.2744	3.2305	3.1487	2.1666	2.1929	1.0955	1.1063	2.0795	4.2087
N5	1.4537	2.3606	2.3326	1.4596		2.5307	3.6344	2.7359	2.1015	2.9567	3.2293	2.8084	3.2743	2.1096	2.1513	1.0148	3.6885
C6	1.5356	2.5400	3.4222	3.1178	2.5307		1.2086	1.3505	2.1051	3.3573	2.5309	4.3371	3.9090	4.1494	2.9538	2.6691	1.8747
O7	2.4443	2.9218	3.9804	4.0103	3.6344	1.2086		2.2494	2.8764	3.6736	2.4371	4.9383	4.2334	5.0904	3.7308	3.8692	2.2857
O8	2.3882	3.6574	4.1998	3.3935	2.7359	1.3505	2.2494		2.8594	4.4946	3.7974	5.0929	4.7057	4.2408	3.0463	2.3569	0.9715
H9	1.0999	2.1982	3.3162	3.2744	2.1015	2.1051	2.8764	2.8594		2.3433	2.8120	3.7639	4.2146	4.1118	3.7888	2.5336	3.6457
H10	2.1771	1.0931	2.1941	3.2305	2.9567	3.3573	3.6736	4.4946	2.3433		1.7642	2.3275	2.9001	4.0045	3.9171	3.8988	5.2177
H11	2.1780	1.0925	2.2179	3.1487	3.2293	2.5309	2.4371	3.7974	2.8120	1.7642		2.9887	2.4005	4.1569	3.3212	4.0252	4.2881
H12	3.1193	2.1854	1.0942	2.1666	2.8084	4.3371	4.9383	5.0929	3.7639	2.3275	2.9887		1.7685	2.3986	3.0420	3.7669	5.9066
H13	3.2727	2.2122	1.0941	2.1929	3.2743	3.9090	4.2334	4.7057	4.2146	2.9001	2.4005	1.7685		2.7606	2.3929	4.1087	5.3141
H14	3.2871	3.3733	2.2061	1.0955	2.1096	4.1494	5.0904	4.2408	4.1118	4.0045	4.1569	2.3986	2.7606		1.7779	2.5184	5.0654
H15	2.7337	2.9341	2.1786	1.1063	2.1513	2.9538	3.7308	3.0463	3.7888	3.9171	3.3212	3.0420	2.3929	1.7779		2.4365	3.6881
H16	2.0652	3.2724	3.2607	2.0795	1.0148	2.6691	3.8692	2.3569	2.5336	3.8988	4.0252	3.7669	4.1087	2.5184	2.4365		3.3018
H17	3.2194	4.3559	4.9478	4.2087	3.6885	1.8747	2.2857	0.9715	3.6457	5.2177	4.2881	5.9066	5.3141	5.0654	3.6881	3.3018

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.611	C1	C2	H10	110.180
C1	C2	H11	110.294	C1	N5	C4	105.918
C1	N5	H16	112.349	C1	C6	O7	125.503
C1	C6	O8	111.524	C2	C1	N5	103.906
C2	C1	C6	111.186	C2	C1	H9	111.455
C2	C3	C4	104.283	C2	C3	H12	110.323
C2	C3	H13	112.475	C3	C2	H10	111.080
C3	C2	H11	113.036	C3	C4	N5	102.339
C3	C4	H14	112.993	C3	C4	H15	110.135
C4	C3	H12	109.904	C4	C3	H13	112.013
C4	N5	H16	113.142	N5	C1	C6	115.653
N5	C1	H9	109.988	N5	C4	H14	110.501
N5	C4	H15	113.231	C6	C1	H9	104.814
C6	O8	H17	106.535	O7	C6	O8	122.940
H10	C2	H11	107.645	H12	C3	H13	107.835
H14	C4	H15	107.699

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.105
2	C	-0.344
3	C	-0.323
4	C	-0.188
5	N	-0.568
6	C	0.573
7	O	-0.462
8	O	-0.587
9	H	0.203
10	H	0.178
11	H	0.202
12	H	0.178
13	H	0.169
14	H	0.172
15	H	0.145
16	H	0.334
17	H	0.424

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

	x	y	z	Total
	-0.011	-1.307	-0.462	1.386
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.131	5.890	-1.111
y	5.890	-48.741	2.697
z	-1.111	2.697	-46.776

Traceless
	x	y	z
x	2.628	5.890	-1.111
y	5.890	-2.787	2.697
z	-1.111	2.697	0.160

Polar
3z²-r²	0.319
x²-y²	3.610
xy	5.890
xz	-1.111
yz	2.697

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

	x	y	z
x	9.860	-0.003	0.123
y	-0.003	9.278	0.164
z	0.123	0.164	7.684

<r²> (average value of r²) Å²

<r²>	258.626
(<r²>)^1/2	16.082

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)