CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-401.315178
Energy at 298.15K	-401.327533
HF Energy	-401.315178
Nuclear repulsion energy	396.483445

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3735	3614	68.07
2	A	3557	3441	7.54
3	A	3122	3021	19.36
4	A	3094	2993	14.14
5	A	3081	2981	23.50
6	A	3072	2972	49.56
7	A	3055	2956	17.75
8	A	3016	2918	20.10
9	A	2932	2837	77.50
10	A	1798	1740	277.90
11	A	1529	1479	0.35
12	A	1514	1465	6.32
13	A	1496	1447	1.08
14	A	1454	1407	19.02
15	A	1368	1324	7.05
16	A	1355	1311	9.46
17	A	1339	1295	0.24
18	A	1324	1281	17.25
19	A	1322	1279	9.55
20	A	1262	1221	1.68
21	A	1241	1200	1.40
22	A	1215	1176	8.92
23	A	1205	1166	5.01
24	A	1149	1111	169.37
25	A	1137	1100	98.62
26	A	1109	1073	12.33
27	A	1070	1036	12.71
28	A	990	958	5.92
29	A	954	923	8.60
30	A	925	895	2.31
31	A	910	880	2.92
32	A	874	845	33.42
33	A	834	806	37.29
34	A	780	755	0.57
35	A	735	711	40.54
36	A	666	644	79.92
37	A	623	603	63.46
38	A	589	570	16.94
39	A	508	491	34.24
40	A	486	471	11.86
41	A	343	332	2.43
42	A	255	247	2.73
43	A	179	173	0.19
44	A	47	46	0.22
45	A	27	27	2.44

Unscaled Zero Point Vibrational Energy (zpe) 31637.5 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 30609.3 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/aug-cc-pVTZ

A	B	C
0.12123	0.05606	0.04503

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	0.141	0.786
C2	0.913	1.254	0.325
C3	2.025	0.513	-0.463
C4	1.528	-0.936	-0.557
N5	0.734	-1.079	0.664
C6	-1.374	0.170	-0.005
O7	-1.921	1.163	-0.406
O8	-1.899	-1.065	-0.164
H9	-0.362	0.288	1.826
H10	1.326	1.771	1.188
H11	0.386	1.989	-0.277
H12	2.964	0.545	0.088
H13	2.201	0.950	-1.444
H14	2.337	-1.665	-0.578
H15	0.931	-1.073	-1.471
H16	0.172	-1.917	0.687
H17	-2.743	-0.968	-0.627

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5455	2.4545	2.3387	1.4574	1.5382	2.4394	2.4001	1.0941	2.1740	2.1774	3.1244	3.2737	3.2934	2.7462	2.0733	3.2334
C2	1.5455		1.5515	2.4397	2.3639	2.5521	2.9287	3.6780	2.1937	1.0876	1.0865	2.1826	2.2094	3.3712	2.9396	3.2770	4.3833
C3	2.4545	1.5515		1.5344	2.3386	3.4464	4.0000	4.2402	3.3148	2.1903	2.2139	1.0889	1.0886	2.2028	2.1743	3.2653	4.9957
C4	2.3387	2.4397	1.5344		1.4634	3.1536	4.0404	3.4520	3.2783	3.2270	3.1527	2.1613	2.1899	1.0897	1.1008	2.0857	4.2718
N5	1.4574	2.3639	2.3386	1.4634		2.5389	3.6357	2.7602	2.1018	2.9575	3.2276	2.8179	3.2726	2.1115	2.1444	1.0099	3.7103
C6	1.5382	2.5521	3.4464	3.1536	2.5389		1.2031	1.3516	2.0954	3.3582	2.5459	4.3544	3.9312	4.1793	3.0005	2.6877	1.8862
O7	2.4394	2.9287	4.0000	4.0404	3.6357	1.2031		2.2412	2.8606	3.6688	2.4545	4.9487	4.2560	5.1150	3.7769	3.8815	2.2948
O8	2.4001	3.6780	4.2402	3.4520	2.7602	1.3516	2.2412		2.8559	4.5032	3.8166	5.1288	4.7442	4.2990	3.1172	2.3961	0.9671
H9	1.0941	2.1937	3.3148	3.2783	2.1018	2.0954	2.8606	2.8559		2.3362	2.8067	3.7611	4.2072	4.1084	3.7941	2.5387	3.6422
H10	2.1740	1.0876	2.1903	3.2270	2.9575	3.3582	3.6688	4.5032	2.3362		1.7541	2.3223	2.8928	3.9934	3.9136	3.8974	5.2307
H11	2.1774	1.0865	2.2139	3.1527	3.2276	2.5459	2.4545	3.8166	2.8067	1.7541		2.9770	2.3951	4.1536	3.3316	4.0297	4.3202
H12	3.1244	2.1826	1.0889	2.1613	2.8179	4.3544	4.9487	5.1288	3.7611	2.3223	2.9770		1.7591	2.3917	3.0303	3.7706	5.9473
H13	3.2737	2.2094	1.0886	2.1899	3.2726	3.9312	4.2560	4.7442	4.2072	2.8928	2.3951	1.7591		2.7577	2.3881	4.1085	5.3656
H14	3.2934	3.3712	2.2028	1.0897	2.1115	4.1793	5.1150	4.2990	4.1084	3.9934	4.1536	2.3917	2.7577		1.7687	2.5208	5.1285
H15	2.7462	2.9396	2.1743	1.1008	2.1444	3.0005	3.7769	3.1172	3.7941	3.9136	3.3316	3.0303	2.3881	1.7687		2.4391	3.7712
H16	2.0733	3.2770	3.2653	2.0857	1.0099	2.6877	3.8815	2.3961	2.5387	3.8974	4.0297	3.7706	4.1085	2.5208	2.4391		3.3354
H17	3.2334	4.3833	4.9957	4.2718	3.7103	1.8862	2.2948	0.9671	3.6422	5.2307	4.3202	5.9473	5.3656	5.1285	3.7712	3.3354

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.849	C1	C2	H10	110.101
C1	C2	H11	110.429	C1	N5	C4	106.391
C1	N5	H16	113.092	C1	C6	O7	125.272
C1	C6	O8	112.153	C2	C1	N5	103.813
C2	C1	C6	111.710	C2	C1	H9	111.273
C2	C3	C4	104.480	C2	C3	H12	110.271
C2	C3	H13	112.431	C3	C2	H10	110.962
C3	C2	H11	112.933	C3	C4	N5	102.515
C3	C4	H14	113.075	C3	C4	H15	110.117
C4	C3	H12	109.790	C4	C3	H13	112.087
C4	N5	H16	113.708	N5	C1	C6	115.863
N5	C1	H9	110.113	N5	C4	H14	110.745
N5	C4	H15	112.740	C6	C1	H9	104.237
C6	O8	H17	107.723	O7	C6	O8	122.527
H10	C2	H11	107.578	H12	C3	H13	107.774
H14	C4	H15	107.701

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.360
2	C	-0.299
3	C	-0.370
4	C	-0.147
5	N	-0.389
6	C	0.684
7	O	-0.758
8	O	-0.384
9	H	0.195
10	H	0.152
11	H	0.153
12	H	0.088
13	H	0.247
14	H	0.249
15	H	0.147
16	H	-0.076
17	H	0.148

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

	x	y	z	Total
	0.359	-1.328	-0.404	1.434
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.445	6.108	-1.273
y	6.108	-50.256	2.577
z	-1.273	2.577	-48.297

Traceless
	x	y	z
x	1.831	6.108	-1.273
y	6.108	-2.385	2.577
z	-1.273	2.577	0.553

Polar
3z²-r²	1.107
x²-y²	2.811
xy	6.108
xz	-1.273
yz	2.577

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

	x	y	z
x	12.066	-0.028	0.114
y	-0.028	11.276	0.127
z	0.114	0.127	9.637

<r²> (average value of r²) Å²

<r²>	262.315
(<r²>)^1/2	16.196

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYPultrafine/aug-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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)