CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-401.076207
Energy at 298.15K	-401.088711
HF Energy	-401.076207
Nuclear repulsion energy	400.875548

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3631	48.23
2	A	3589	3441	3.28
3	A	3166	3035	24.74
4	A	3139	3009	16.20
5	A	3118	2989	27.86
6	A	3113	2984	56.75
7	A	3093	2965	21.80
8	A	3066	2939	21.77
9	A	2959	2836	83.73
10	A	1865	1788	271.31
11	A	1544	1480	0.57
12	A	1523	1460	8.12
13	A	1501	1439	1.14
14	A	1469	1408	22.32
15	A	1387	1330	21.57
16	A	1381	1324	6.03
17	A	1345	1289	7.47
18	A	1337	1282	10.81
19	A	1325	1270	3.08
20	A	1269	1217	3.64
21	A	1262	1210	3.02
22	A	1231	1180	16.69
23	A	1220	1170	19.06
24	A	1189	1140	238.26
25	A	1164	1116	21.34
26	A	1116	1069	3.65
27	A	1092	1047	4.63
28	A	1016	974	5.87
29	A	979	938	7.82
30	A	948	909	5.66
31	A	931	893	3.09
32	A	905	867	71.67
33	A	855	820	25.33
34	A	787	754	2.46
35	A	762	730	45.45
36	A	698	669	122.94
37	A	628	602	42.57
38	A	595	570	12.69
39	A	520	498	39.45
40	A	498	478	15.08
41	A	355	340	2.07
42	A	249	238	2.99
43	A	186	178	0.25
44	A	67	64	0.34
45	A	43	41	1.74

Unscaled Zero Point Vibrational Energy (zpe) 32134.7 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 30804.4 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 B1B95/6-311G*

A	B	C
0.11971	0.05885	0.04747

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.045	0.159	0.805
C2	0.909	1.253	0.313
C3	1.981	0.493	-0.490
C4	1.453	-0.936	-0.560
N5	0.730	-1.057	0.694
C6	-1.348	0.173	0.011
O7	-1.901	1.151	-0.407
O8	-1.825	-1.070	-0.172
H9	-0.343	0.322	1.846
H10	1.348	1.777	1.159
H11	0.368	1.983	-0.284
H12	2.935	0.511	0.036
H13	2.138	0.920	-1.480
H14	2.248	-1.680	-0.617
H15	0.808	-1.061	-1.444
H16	0.150	-1.882	0.735
H17	-2.654	-0.987	-0.657

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5328	2.4287	2.3042	1.4464	1.5254	2.4286	2.3733	1.0946	2.1650	2.1648	3.0976	3.2511	3.2656	2.6980	2.0517	3.2027
C2	1.5328		1.5404	2.4185	2.3477	2.5201	2.9029	3.6201	2.1866	1.0880	1.0875	2.1749	2.1993	3.3554	2.9078	3.2530	4.3192
C3	2.4287	1.5404		1.5250	2.3177	3.3821	3.9388	4.1275	3.3000	2.1844	2.2055	1.0892	1.0890	2.1931	2.1687	3.2401	4.8692
C4	2.3042	2.4185	1.5250		1.4532	3.0663	3.9535	3.3045	3.2558	3.2139	3.1263	2.1547	2.1816	1.0901	1.1015	2.0668	4.1091
N5	1.4464	2.3477	2.3177	1.4532		2.5094	3.6072	2.6985	2.0931	2.9379	3.2141	2.7838	3.2586	2.1003	2.1401	1.0097	3.6449
C6	1.5254	2.5201	3.3821	3.0663	2.5094		1.1992	1.3434	2.0970	3.3409	2.5122	4.2958	3.8646	4.0936	2.8796	2.6439	1.8704
O7	2.4286	2.9029	3.9388	3.9535	3.6072	1.1992		2.2340	2.8619	3.6614	2.4207	4.8981	4.1858	5.0272	3.6485	3.8356	2.2804
O8	2.3733	3.6201	4.1275	3.3045	2.6985	1.3434	2.2340		2.8648	4.4664	3.7610	5.0198	4.6239	4.1429	2.9251	2.3207	0.9638
H9	1.0946	2.1866	3.3000	3.2558	2.0931	2.0970	2.8619	2.8648		2.3341	2.7930	3.7486	4.1921	4.0975	3.7506	2.5178	3.6498
H10	2.1650	1.0880	2.1844	3.2139	2.9379	3.3409	3.6614	4.4664	2.3341		1.7565	2.3198	2.8851	3.9897	3.8897	3.8742	5.1924
H11	2.1648	1.0875	2.2055	3.1263	3.2141	2.5122	2.4207	3.7610	2.7930	1.7565		2.9758	2.3857	4.1306	3.2878	4.0035	4.2543
H12	3.0976	2.1749	1.0892	2.1547	2.7838	4.2958	4.8981	5.0198	3.7486	2.3198	2.9758		1.7610	2.3869	3.0308	3.7373	5.8275
H13	3.2511	2.1993	1.0890	2.1816	3.2586	3.8646	4.1858	4.6239	4.1921	2.8851	2.3857	1.7610		2.7418	2.3869	4.0880	5.2234
H14	3.2656	3.3554	2.1931	1.0901	2.1003	4.0936	5.0272	4.1429	4.0975	3.9897	4.1306	2.3869	2.7418		1.7718	2.5039	4.9511
H15	2.6980	2.9078	2.1687	1.1015	2.1401	2.8796	3.6485	2.9251	3.7506	3.8897	3.2878	3.0308	2.3869	1.7718		2.4199	3.5518
H16	2.0517	3.2530	3.2401	2.0668	1.0097	2.6439	3.8356	2.3207	2.5178	3.8742	4.0035	3.7373	4.0880	2.5039	2.4199		3.2561
H17	3.2027	4.3192	4.8692	4.1091	3.6449	1.8704	2.2804	0.9638	3.6498	5.1924	4.2543	5.8275	5.2234	4.9511	3.5518	3.2561

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.424	C1	C2	H10	110.240
C1	C2	H11	110.256	C1	N5	C4	105.250
C1	N5	H16	112.082	C1	C6	O7	125.670
C1	C6	O8	111.479	C2	C1	N5	103.964
C2	C1	C6	110.985	C2	C1	H9	111.572
C2	C3	C4	104.174	C2	C3	H12	110.420
C2	C3	H13	112.393	C3	C2	H10	111.248
C3	C2	H11	112.988	C3	C4	N5	102.172
C3	C4	H14	112.930	C3	C4	H15	110.273
C4	C3	H12	109.892	C4	C3	H13	112.064
C4	N5	H16	112.877	N5	C1	C6	115.186
N5	C1	H9	110.150	N5	C4	H14	110.534
N5	C4	H15	113.081	C6	C1	H9	105.146
C6	O8	H17	107.181	O7	C6	O8	122.851
H10	C2	H11	107.688	H12	C3	H13	107.888
H14	C4	H15	107.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.231
2	C	-0.452
3	C	-0.426
4	C	-0.315
5	N	-0.515
6	C	0.432
7	O	-0.333
8	O	-0.518
9	H	0.256
10	H	0.237
11	H	0.253
12	H	0.231
13	H	0.225
14	H	0.222
15	H	0.203
16	H	0.325
17	H	0.407

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

	x	y	z	Total
	-0.083	-1.354	-0.445	1.427
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.058	5.882	-1.108
y	5.882	-49.336	2.635
z	-1.108	2.635	-47.186

Traceless
	x	y	z
x	2.203	5.882	-1.108
y	5.882	-2.715	2.635
z	-1.108	2.635	0.512

Polar
3z²-r²	1.023
x²-y²	3.279
xy	5.882
xz	-1.108
yz	2.635

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

	x	y	z
x	10.169	0.038	0.085
y	0.038	9.735	0.192
z	0.085	0.192	8.128

<r²> (average value of r²) Å²

<r²>	252.825
(<r²>)^1/2	15.900

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)