CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-401.167795
Energy at 298.15K	-401.180188
HF Energy	-401.167795
Nuclear repulsion energy	396.220217

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3604	53.37
2	A	3555	3415	3.61
3	A	3144	3021	19.99
4	A	3118	2995	15.37
5	A	3095	2974	25.05
6	A	3087	2966	54.94
7	A	3072	2952	16.42
8	A	3030	2911	22.11
9	A	2945	2830	78.22
10	A	1838	1766	228.84
11	A	1540	1480	1.25
12	A	1524	1465	4.42
13	A	1504	1445	0.49
14	A	1454	1397	17.48
15	A	1378	1324	12.43
16	A	1368	1315	13.08
17	A	1340	1287	5.57
18	A	1332	1279	22.57
19	A	1324	1272	1.89
20	A	1262	1213	2.86
21	A	1248	1199	2.79
22	A	1218	1170	13.98
23	A	1208	1161	3.90
24	A	1167	1121	225.82
25	A	1145	1101	39.18
26	A	1112	1069	5.06
27	A	1076	1033	8.43
28	A	999	960	5.67
29	A	959	922	5.15
30	A	930	894	2.40
31	A	913	877	3.78
32	A	888	853	54.03
33	A	843	810	31.48
34	A	785	754	1.90
35	A	743	714	41.84
36	A	678	651	100.86
37	A	625	601	51.17
38	A	592	569	18.09
39	A	504	484	27.94
40	A	493	474	16.05
41	A	349	335	2.32
42	A	261	251	3.17
43	A	182	175	0.31
44	A	56	54	0.38
45	A	37	36	1.62

Unscaled Zero Point Vibrational Energy (zpe) 31836.3 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 30588.3 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/6-31G**

A	B	C
0.11963	0.05651	0.04545

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	0.142	0.797
C2	0.913	1.258	0.328
C3	2.020	0.511	-0.470
C4	1.511	-0.938	-0.563
N5	0.735	-1.079	0.672
C6	-1.371	0.170	-0.002
O7	-1.920	1.167	-0.412
O8	-1.883	-1.072	-0.164
H9	-0.360	0.290	1.842
H10	1.335	1.779	1.190
H11	0.377	1.995	-0.273
H12	2.966	0.539	0.077
H13	2.193	0.949	-1.457
H14	2.319	-1.675	-0.598
H15	0.901	-1.068	-1.476
H16	0.161	-1.915	0.693
H17	-2.723	-0.969	-0.639

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5491	2.4580	2.3375	1.4591	1.5406	2.4488	2.3972	1.0991	2.1821	2.1824	3.1298	3.2828	3.2987	2.7467	2.0712	3.2287
C2	1.5491		1.5555	2.4443	2.3690	2.5509	2.9296	3.6731	2.2028	1.0921	1.0912	2.1899	2.2175	3.3823	2.9438	3.2815	4.3725
C3	2.4580	1.5555		1.5394	2.3419	3.4398	3.9949	4.2234	3.3259	2.1982	2.2227	1.0933	1.0931	2.2106	2.1816	3.2704	4.9719
C4	2.3375	2.4443	1.5394		1.4652	3.1377	4.0281	3.4199	3.2854	3.2385	3.1583	2.1705	2.1970	1.0947	1.1057	2.0862	4.2345
N5	1.4591	2.3690	2.3419	1.4652		2.5394	3.6429	2.7488	2.1078	2.9658	3.2359	2.8196	3.2818	2.1165	2.1549	1.0144	3.7001
C6	1.5406	2.5509	3.4398	3.1377	2.5394		1.2100	1.3537	2.1058	3.3658	2.5414	4.3533	3.9272	4.1686	2.9780	2.6791	1.8800
O7	2.4488	2.9296	3.9949	4.0281	3.6429	1.2100		2.2531	2.8780	3.6792	2.4460	4.9509	4.2493	5.1075	3.7534	3.8798	2.2937
O8	2.3972	3.6731	4.2234	3.4199	2.7488	1.3537	2.2531		2.8634	4.5077	3.8118	5.1159	4.7300	4.2679	3.0782	2.3718	0.9702
H9	1.0991	2.2028	3.3259	3.2854	2.1078	2.1058	2.8780	2.8634		2.3488	2.8148	3.7742	4.2232	4.1230	3.8010	2.5408	3.6502
H10	2.1821	1.0921	2.1982	3.2385	2.9658	3.3658	3.6792	4.5077	2.3488		1.7615	2.3319	2.9032	4.0124	3.9247	3.9079	5.2314
H11	2.1824	1.0912	2.2227	3.1583	3.2359	2.5414	2.4460	3.8118	2.8148	1.7615		2.9911	2.4070	4.1654	3.3328	4.0335	4.3053
H12	3.1298	2.1899	1.0933	2.1705	2.8196	4.3533	4.9509	5.1159	3.7742	2.3319	2.9911		1.7658	2.4036	3.0431	3.7776	5.9294
H13	3.2828	2.2175	1.0931	2.1970	3.2818	3.9272	4.2493	4.7300	4.2232	2.9032	2.4070	1.7658		2.7640	2.3956	4.1173	5.3403
H14	3.2987	3.3823	2.2106	1.0947	2.1165	4.1686	5.1075	4.2679	4.1230	4.0124	4.1654	2.4036	2.7640		1.7749	2.5263	5.0917
H15	2.7467	2.9438	2.1816	1.1057	2.1549	2.9780	3.7534	3.0782	3.8010	3.9247	3.3328	3.0431	2.3956	1.7749		2.4433	3.7210
H16	2.0712	3.2815	3.2704	2.0862	1.0144	2.6791	3.8798	2.3718	2.5408	3.9079	4.0335	3.7776	4.1173	2.5263	2.4433		3.3147
H17	3.2287	4.3725	4.9719	4.2345	3.7001	1.8800	2.2937	0.9702	3.6502	5.2314	4.3053	5.9294	5.3403	5.0917	3.7210	3.3147

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.692	C1	C2	H10	110.208
C1	C2	H11	110.288	C1	N5	C4	106.134
C1	N5	H16	112.478	C1	C6	O7	125.382
C1	C6	O8	111.678	C2	C1	N5	103.867
C2	C1	C6	111.302	C2	C1	H9	111.438
C2	C3	C4	104.332	C2	C3	H12	110.316
C2	C3	H13	112.526	C3	C2	H10	111.037
C3	C2	H11	113.064	C3	C4	N5	102.397
C3	C4	H14	113.039	C3	C4	H15	110.053
C4	C3	H12	109.906	C4	C3	H13	112.030
C4	N5	H16	113.311	N5	C1	C6	115.651
N5	C1	H9	110.168	N5	C4	H14	110.715
N5	C4	H15	113.162	C6	C1	H9	104.586
C6	O8	H17	106.834	O7	C6	O8	122.909
H10	C2	H11	107.563	H12	C3	H13	107.729
H14	C4	H15	107.544

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.014
2	C	-0.200
3	C	-0.186
4	C	-0.051
5	N	-0.497
6	C	0.563
7	O	-0.460
8	O	-0.492
9	H	0.131
10	H	0.108
11	H	0.132
12	H	0.112
13	H	0.100
14	H	0.102
15	H	0.081
16	H	0.249
17	H	0.324

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

	x	y	z	Total
	0.014	-1.285	-0.424	1.353
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.407	5.790	-1.133
y	5.790	-49.096	2.713
z	-1.133	2.713	-47.056

Traceless
	x	y	z
x	2.669	5.790	-1.133
y	5.790	-2.865	2.713
z	-1.133	2.713	0.195

Polar
3z²-r²	0.390
x²-y²	3.689
xy	5.790
xz	-1.133
yz	2.713

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

	x	y	z
x	10.004	0.031	0.119
y	0.031	9.375	0.167
z	0.119	0.167	7.765

<r²> (average value of r²) Å²

<r²>	260.342
(<r²>)^1/2	16.135

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)