CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-401.251249
Energy at 298.15K	-401.263663
HF Energy	-401.251249
Nuclear repulsion energy	396.395810

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 B3LYPultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3600	38.09
2	A	3553	3433	2.72
3	A	3127	3021	30.00
4	A	3097	2993	19.44
5	A	3084	2980	28.87
6	A	3076	2972	65.00
7	A	3058	2955	21.27
8	A	3023	2921	24.77
9	A	2933	2834	90.76
10	A	1823	1762	259.75
11	A	1543	1491	0.92
12	A	1528	1477	6.35
13	A	1506	1456	1.72
14	A	1467	1418	19.61
15	A	1378	1332	10.01
16	A	1367	1321	5.28
17	A	1344	1299	0.99
18	A	1339	1294	11.90
19	A	1328	1284	4.01
20	A	1270	1227	3.48
21	A	1249	1207	2.27
22	A	1221	1180	10.68
23	A	1215	1174	4.36
24	A	1166	1126	245.07
25	A	1146	1107	41.68
26	A	1115	1078	10.54
27	A	1077	1041	11.78
28	A	999	966	6.33
29	A	958	926	7.42
30	A	930	899	2.41
31	A	915	884	4.80
32	A	888	858	52.58
33	A	844	815	39.05
34	A	788	761	1.76
35	A	744	718	44.30
36	A	688	665	117.70
37	A	632	610	45.69
38	A	597	576	17.20
39	A	512	494	35.68
40	A	491	474	11.92
41	A	347	335	2.47
42	A	258	250	2.94
43	A	185	179	0.27
44	A	51	49	0.16
45	A	37	35	1.96

Unscaled Zero Point Vibrational Energy (zpe) 31810.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 30738.2 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 B3LYPultrafine/6-311G*

A	B	C
0.12077	0.05625	0.04518

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	0.149	0.795
C2	0.913	1.260	0.320
C3	2.019	0.509	-0.473
C4	1.511	-0.940	-0.557
N5	0.733	-1.074	0.677
C6	-1.373	0.172	0.001
O7	-1.927	1.159	-0.408
O8	-1.876	-1.071	-0.168
H9	-0.355	0.301	1.839
H10	1.335	1.785	1.178
H11	0.382	1.995	-0.283
H12	2.964	0.540	0.073
H13	2.193	0.942	-1.460
H14	2.319	-1.675	-0.586
H15	0.903	-1.077	-1.468
H16	0.162	-1.909	0.702
H17	-2.716	-0.985	-0.641

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5478	2.4562	2.3368	1.4588	1.5393	2.4449	2.3950	1.0971	2.1797	2.1819	3.1276	3.2800	3.2957	2.7455	2.0714	3.2301
C2	1.5478		1.5541	2.4425	2.3679	2.5518	2.9343	3.6681	2.1987	1.0906	1.0892	2.1879	2.2150	3.3780	2.9429	3.2796	4.3743
C3	2.4562	1.5541		1.5376	2.3410	3.4414	4.0001	4.2149	3.3199	2.1958	2.2194	1.0918	1.0917	2.2073	2.1804	3.2677	4.9680
C4	2.3368	2.4425	1.5376		1.4647	3.1407	4.0309	3.4123	3.2803	3.2350	3.1568	2.1672	2.1955	1.0927	1.1042	2.0845	4.2282
N5	1.4588	2.3679	2.3410	1.4647		2.5384	3.6388	2.7429	2.1033	2.9639	3.2349	2.8186	3.2800	2.1143	2.1516	1.0125	3.6937
C6	1.5393	2.5518	3.4414	3.1407	2.5384		1.2038	1.3517	2.1044	3.3640	2.5465	4.3532	3.9295	4.1695	2.9827	2.6791	1.8853
O7	2.4449	2.9343	4.0001	4.0309	3.6388	1.2038		2.2433	2.8735	3.6810	2.4594	4.9541	4.2577	5.1081	3.7592	3.8743	2.2955
O8	2.3950	3.6681	4.2149	3.4123	2.7429	1.3517	2.2433		2.8676	4.5031	3.8101	5.1072	4.7201	4.2593	3.0681	2.3693	0.9679
H9	1.0971	2.1987	3.3199	3.2803	2.1033	2.1044	2.8735	2.8676		2.3435	2.8132	3.7671	4.2168	4.1149	3.7967	2.5386	3.6575
H10	2.1797	1.0906	2.1958	3.2350	2.9639	3.3640	3.6810	4.5031	2.3435		1.7569	2.3298	2.8994	4.0062	3.9219	3.9049	5.2333
H11	2.1819	1.0892	2.2194	3.1568	3.2349	2.5465	2.4594	3.8101	2.8132	1.7569		2.9857	2.4030	4.1611	3.3343	4.0330	4.3134
H12	3.1276	2.1879	1.0918	2.1672	2.8186	4.3532	4.9541	5.1072	3.7671	2.3298	2.9857		1.7625	2.3986	3.0397	3.7743	5.9244
H13	3.2800	2.2150	1.0917	2.1955	3.2800	3.9295	4.2577	4.7201	4.2168	2.8994	2.4030	1.7625		2.7616	2.3962	4.1142	5.3364
H14	3.2957	3.3780	2.2073	1.0927	2.1143	4.1695	5.1081	4.2593	4.1149	4.0062	4.1611	2.3986	2.7616		1.7725	2.5233	5.0825
H15	2.7455	2.9429	2.1804	1.1042	2.1516	2.9827	3.7592	3.0681	3.7967	3.9219	3.3343	3.0397	2.3962	1.7725		2.4392	3.7130
H16	2.0714	3.2796	3.2677	2.0845	1.0125	2.6791	3.8743	2.3693	2.5386	3.9049	4.0330	3.7743	4.1142	2.5233	2.4392		3.3079
H17	3.2301	4.3743	4.9680	4.2282	3.6937	1.8853	2.2955	0.9679	3.6575	5.2333	4.3134	5.9244	5.3364	5.0825	3.7130	3.3079

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.715	C1	C2	H10	110.212
C1	C2	H11	110.463	C1	N5	C4	106.127
C1	N5	H16	112.651	C1	C6	O7	125.621
C1	C6	O8	111.709	C2	C1	N5	103.881
C2	C1	C6	111.504	C2	C1	H9	111.325
C2	C3	C4	104.371	C2	C3	H12	110.337
C2	C3	H13	112.508	C3	C2	H10	111.038
C3	C2	H11	113.021	C3	C4	N5	102.449
C3	C4	H14	113.014	C3	C4	H15	110.167
C4	C3	H12	109.858	C4	C3	H13	112.120
C4	N5	H16	113.336	N5	C1	C6	115.674
N5	C1	H9	109.948	N5	C4	H14	110.690
N5	C4	H15	113.014	C6	C1	H9	104.664
C6	O8	H17	107.584	O7	C6	O8	122.655
H10	C2	H11	107.412	H12	C3	H13	107.648
H14	C4	H15	107.571

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.168
2	C	-0.433
3	C	-0.401
4	C	-0.274
5	N	-0.516
6	C	0.409
7	O	-0.326
8	O	-0.512
9	H	0.242
10	H	0.221
11	H	0.235
12	H	0.213
13	H	0.210
14	H	0.209
15	H	0.182
16	H	0.313
17	H	0.395

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

	x	y	z	Total
	0.014	-1.280	-0.480	1.367
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.385	5.931	-1.034
y	5.931	-49.993	2.670
z	-1.034	2.670	-47.800

Traceless
	x	y	z
x	2.512	5.931	-1.034
y	5.931	-2.901	2.670
z	-1.034	2.670	0.389

Polar
3z²-r²	0.779
x²-y²	3.609
xy	5.931
xz	-1.034
yz	2.670

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

	x	y	z
x	10.488	0.057	0.082
y	0.057	9.887	0.203
z	0.082	0.203	8.151

<r²> (average value of r²) Å²

<r²>	261.488
(<r²>)^1/2	16.171

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)