CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-401.308709
Energy at 298.15K	-401.321099
HF Energy	-401.308709
Nuclear repulsion energy	396.611863

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3615	64.43
2	A	3556	3437	6.15
3	A	3122	3018	21.75
4	A	3094	2991	14.50
5	A	3081	2979	24.84
6	A	3071	2969	54.78
7	A	3056	2954	16.85
8	A	3016	2915	21.12
9	A	2931	2834	78.79
10	A	1809	1749	256.83
11	A	1530	1479	0.65
12	A	1515	1465	5.71
13	A	1496	1446	1.26
14	A	1455	1406	17.86
15	A	1370	1324	8.25
16	A	1357	1312	8.82
17	A	1338	1294	0.34
18	A	1329	1285	20.87
19	A	1322	1278	4.80
20	A	1261	1219	2.16
21	A	1240	1198	1.54
22	A	1215	1174	7.94
23	A	1205	1165	5.74
24	A	1152	1114	186.79
25	A	1139	1101	78.00
26	A	1110	1073	11.40
27	A	1071	1035	11.97
28	A	993	960	5.81
29	A	954	923	7.81
30	A	925	894	2.11
31	A	910	880	3.09
32	A	877	848	34.90
33	A	835	808	39.90
34	A	784	758	0.79
35	A	736	712	40.55
36	A	669	647	86.61
37	A	624	604	56.29
38	A	591	571	15.59
39	A	511	494	34.94
40	A	486	470	11.41
41	A	344	333	2.29
42	A	257	248	2.88
43	A	183	177	0.17
44	A	50	49	0.20
45	A	32	31	2.22

Unscaled Zero Point Vibrational Energy (zpe) 31670.3 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 30615.7 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/cc-pVTZ

A	B	C
0.12153	0.05608	0.04503

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	0.143	0.789
C2	0.911	1.256	0.322
C3	2.022	0.512	-0.466
C4	1.522	-0.936	-0.556
N5	0.735	-1.075	0.669
C6	-1.373	0.169	-0.002
O7	-1.923	1.160	-0.406
O8	-1.889	-1.068	-0.167
H9	-0.360	0.293	1.829
H10	1.326	1.777	1.182
H11	0.381	1.988	-0.281
H12	2.961	0.545	0.084
H13	2.196	0.947	-1.449
H14	2.331	-1.666	-0.580
H15	0.922	-1.074	-1.469
H16	0.169	-1.912	0.693
H17	-2.731	-0.971	-0.633

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5451	2.4536	2.3367	1.4570	1.5376	2.4394	2.3973	1.0943	2.1745	2.1765	3.1228	3.2738	3.2924	2.7443	2.0702	3.2286
C2	1.5451		1.5515	2.4390	2.3635	2.5497	2.9272	3.6716	2.1938	1.0877	1.0866	2.1828	2.2095	3.3714	2.9380	3.2747	4.3737
C3	2.4536	1.5515		1.5345	2.3375	3.4431	3.9978	4.2286	3.3145	2.1906	2.2145	1.0889	1.0887	2.2025	2.1745	3.2633	4.9808
C4	2.3367	2.4390	1.5345		1.4630	3.1480	4.0355	3.4359	3.2774	3.2279	3.1508	2.1619	2.1901	1.0899	1.1010	2.0835	4.2534
N5	1.4570	2.3635	2.3375	1.4630		2.5381	3.6353	2.7538	2.1016	2.9578	3.2268	2.8151	3.2727	2.1116	2.1462	1.0101	3.7034
C6	1.5376	2.5497	3.4431	3.1480	2.5381		1.2030	1.3511	2.0961	3.3570	2.5420	4.3510	3.9289	4.1742	2.9937	2.6825	1.8817
O7	2.4394	2.9272	3.9978	4.0355	3.6353	1.2030		2.2416	2.8611	3.6679	2.4512	4.9467	4.2545	5.1103	3.7700	3.8763	2.2901
O8	2.3973	3.6716	4.2286	3.4359	2.7538	1.3511	2.2416		2.8590	4.5000	3.8089	5.1176	4.7324	4.2827	3.0981	2.3853	0.9670
H9	1.0943	2.1938	3.3145	3.2774	2.1016	2.0961	2.8611	2.8590		2.3372	2.8060	3.7600	4.2075	4.1092	3.7929	2.5370	3.6439
H10	2.1745	1.0877	2.1906	3.2279	2.9578	3.3570	3.6679	4.5000	2.3372		1.7543	2.3231	2.8922	3.9959	3.9132	3.8971	5.2247
H11	2.1765	1.0866	2.2145	3.1508	3.2268	2.5420	2.4512	3.8089	2.8060	1.7543		2.9785	2.3962	4.1524	3.3279	4.0256	4.3079
H12	3.1228	2.1828	1.0889	2.1619	2.8151	4.3510	4.9467	5.1176	3.7600	2.3231	2.9785		1.7591	2.3925	3.0311	3.7684	5.9333
H13	3.2738	2.2095	1.0887	2.1901	3.2727	3.9289	4.2545	4.7324	4.2075	2.8922	2.3962	1.7591		2.7563	2.3887	4.1069	5.3493
H14	3.2924	3.3714	2.2025	1.0899	2.1116	4.1742	5.1103	4.2827	4.1092	3.9959	4.1524	2.3925	2.7563		1.7685	2.5208	5.1098
H15	2.7443	2.9380	2.1745	1.1010	2.1462	2.9937	3.7700	3.0981	3.7929	3.9132	3.3279	3.0311	2.3887	1.7685		2.4376	3.7482
H16	2.0702	3.2747	3.2633	2.0835	1.0101	2.6825	3.8763	2.3853	2.5370	3.8971	4.0256	3.7684	4.1069	2.5208	2.4376		3.3251
H17	3.2286	4.3737	4.9808	4.2534	3.7034	1.8817	2.2901	0.9670	3.6439	5.2247	4.3079	5.9333	5.3493	5.1098	3.7482	3.3251

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.811	C1	C2	H10	110.149
C1	C2	H11	110.372	C1	N5	C4	106.301
C1	N5	H16	112.845	C1	C6	O7	125.330
C1	C6	O8	112.015	C2	C1	N5	103.823
C2	C1	C6	111.604	C2	C1	H9	111.292
C2	C3	C4	104.431	C2	C3	H12	110.289
C2	C3	H13	112.440	C3	C2	H10	110.974
C3	C2	H11	112.972	C3	C4	N5	102.461
C3	C4	H14	113.026	C3	C4	H15	110.107
C4	C3	H12	109.822	C4	C3	H13	112.093
C4	N5	H16	113.540	N5	C1	C6	115.866
N5	C1	H9	110.111	N5	C4	H14	110.765
N5	C4	H15	112.899	C6	C1	H9	104.310
C6	O8	H17	107.372	O7	C6	O8	122.623
H10	C2	H11	107.574	H12	C3	H13	107.760
H14	C4	H15	107.640

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.035
2	C	-0.181
3	C	-0.171
4	C	-0.080
5	N	-0.219
6	C	0.279
7	O	-0.302
8	O	-0.272
9	H	0.113
10	H	0.100
11	H	0.108
12	H	0.088
13	H	0.094
14	H	0.093
15	H	0.057
16	H	0.113
17	H	0.214

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

	x	y	z	Total
	0.270	-1.349	-0.385	1.428
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.913	5.955	-1.035
y	5.955	-49.816	2.414
z	-1.035	2.414	-47.797

Traceless
	x	y	z
x	1.894	5.955	-1.035
y	5.955	-2.461	2.414
z	-1.035	2.414	0.567

Polar
3z²-r²	1.134
x²-y²	2.903
xy	5.955
xz	-1.035
yz	2.414

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

	x	y	z
x	11.267	0.042	0.037
y	0.042	10.525	0.206
z	0.037	0.206	8.801

<r²> (average value of r²) Å²

<r²>	261.872
(<r²>)^1/2	16.182

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYPultrafine/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)