CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-400.741363
Energy at 298.15K	-400.753547
HF Energy	-400.741363
Nuclear repulsion energy	394.178138

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 PBEPBEultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3590	47.19
2	A	3458	3437	4.66
3	A	3076	3058	19.61
4	A	3052	3034	10.90
5	A	3027	3008	23.98
6	A	3022	3004	43.83
7	A	3004	2986	19.85
8	A	2959	2941	20.01
9	A	2869	2851	84.62
10	A	1739	1728	241.59
11	A	1458	1449	0.89
12	A	1445	1436	6.28
13	A	1426	1417	1.24
14	A	1389	1381	19.51
15	A	1306	1298	12.93
16	A	1301	1293	5.30
17	A	1272	1265	8.27
18	A	1267	1260	8.92
19	A	1255	1247	1.65
20	A	1206	1199	1.76
21	A	1190	1183	1.48
22	A	1162	1155	16.17
23	A	1153	1146	2.76
24	A	1114	1107	50.18
25	A	1102	1096	186.76
26	A	1064	1058	5.81
27	A	1050	1043	10.85
28	A	971	965	3.67
29	A	938	932	10.50
30	A	909	903	3.77
31	A	893	888	1.94
32	A	855	850	45.62
33	A	809	804	25.54
34	A	757	752	0.56
35	A	713	709	34.85
36	A	654	650	89.21
37	A	604	600	39.85
38	A	570	567	16.72
39	A	493	490	32.48
40	A	469	466	11.58
41	A	334	332	2.28
42	A	246	244	2.65
43	A	177	176	0.15
44	A	54	54	0.22
45	A	30	30	2.33

Unscaled Zero Point Vibrational Energy (zpe) 30725.5 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 30538.1 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.11903	0.05583	0.04484

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.053	0.139	0.794
C2	0.916	1.258	0.332
C3	2.027	0.516	-0.468
C4	1.522	-0.936	-0.566
N5	0.743	-1.083	0.670
C6	-1.376	0.170	-0.005
O7	-1.930	1.176	-0.410
O8	-1.897	-1.079	-0.163
H9	-0.364	0.283	1.849
H10	1.337	1.779	1.207
H11	0.376	2.005	-0.273
H12	2.981	0.545	0.085
H13	2.198	0.963	-1.462
H14	2.341	-1.677	-0.600
H15	0.907	-1.068	-1.488
H16	0.172	-1.930	0.692
H17	-2.748	-0.974	-0.631

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5509	2.4616	2.3426	1.4637	1.5455	2.4588	2.4080	1.1092	2.1895	2.1916	3.1421	3.2918	3.3123	2.7535	2.0841	3.2454
C2	1.5509		1.5571	2.4479	2.3724	2.5594	2.9417	3.6904	2.2112	1.1022	1.1017	2.1991	2.2248	3.3937	2.9531	3.2941	4.3972
C3	2.4616	1.5571		1.5409	2.3456	3.4517	4.0115	4.2466	3.3370	2.2079	2.2313	1.1035	1.1033	2.2199	2.1917	3.2818	5.0048
C4	2.3426	2.4479	1.5409		1.4688	3.1529	4.0501	3.4461	3.2981	3.2484	3.1704	2.1786	2.2062	1.1047	1.1161	2.0961	4.2713
N5	1.4637	2.3724	2.3456	1.4688		2.5523	3.6622	2.7680	2.1171	2.9724	3.2495	2.8290	3.2941	2.1257	2.1638	1.0214	3.7269
C6	1.5455	2.5594	3.4517	3.1529	2.5523		1.2177	1.3622	2.1147	3.3793	2.5512	4.3743	3.9407	4.1933	2.9903	2.7008	1.8931
O7	2.4588	2.9417	4.0115	4.0501	3.6622	1.2177		2.2683	2.8896	3.6949	2.4540	4.9760	4.2653	5.1397	3.7735	3.9092	2.3112
O8	2.4080	3.6904	4.2466	3.4461	2.7680	1.3622	2.2683		2.8728	4.5283	3.8323	5.1473	4.7569	4.3025	3.1009	2.3957	0.9768
H9	1.1092	2.2112	3.3370	3.2981	2.1171	2.1147	2.8896	2.8728		2.3543	2.8305	3.7903	4.2411	4.1417	3.8172	2.5547	3.6626
H10	2.1895	1.1022	2.2079	3.2484	2.9724	3.3793	3.6949	4.5283	2.3543		1.7791	2.3417	2.9207	4.0269	3.9434	3.9220	5.2583
H11	2.1916	1.1017	2.2313	3.1704	3.2495	2.5512	2.4540	3.8323	2.8305	1.7791		3.0078	2.4125	4.1864	3.3462	4.0569	4.3316
H12	3.1421	2.1991	1.1035	2.1786	2.8290	4.3743	4.9760	5.1473	3.7903	2.3417	3.0078		1.7839	2.4116	3.0624	3.7926	5.9704
H13	3.2918	2.2248	1.1033	2.2062	3.2941	3.9407	4.2653	4.7569	4.2411	2.9207	2.4125	1.7839		2.7814	2.4067	4.1372	5.3769
H14	3.3123	3.3937	2.2199	1.1047	2.1257	4.1933	5.1397	4.3025	4.1417	4.0269	4.1864	2.4116	2.7814		1.7942	2.5367	5.1378
H15	2.7535	2.9531	2.1917	1.1161	2.1638	2.9903	3.7735	3.1009	3.8172	3.9434	3.3462	3.0624	2.4067	1.7942		2.4567	3.7551
H16	2.0841	3.2941	3.2818	2.0961	1.0214	2.7008	3.9092	2.3957	2.5547	3.9220	4.0569	3.7926	4.1372	2.5367	2.4567		3.3458
H17	3.2454	4.3972	5.0048	4.2713	3.7269	1.8931	2.3112	0.9768	3.6626	5.2583	4.3316	5.9704	5.3769	5.1378	3.7551	3.3458

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.751	C1	C2	H10	110.078
C1	C2	H11	110.271	C1	N5	C4	106.042
C1	N5	H16	112.777	C1	C6	O7	125.289
C1	C6	O8	111.664	C2	C1	N5	103.767
C2	C1	C6	111.494	C2	C1	H9	111.367
C2	C3	C4	104.395	C2	C3	H12	110.328
C2	C3	H13	112.375	C3	C2	H10	111.093
C3	C2	H11	112.994	C3	C4	N5	102.375
C3	C4	H14	113.056	C3	C4	H15	110.123
C4	C3	H12	109.838	C4	C3	H13	112.030
C4	N5	H16	113.432	N5	C1	C6	116.001
N5	C1	H9	109.973	N5	C4	H14	110.581
N5	C4	H15	112.966	C6	C1	H9	104.404
C6	O8	H17	106.915	O7	C6	O8	122.996
H10	C2	H11	107.655	H12	C3	H13	107.866
H14	C4	H15	107.786

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.418
2	C	0.875
3	C	0.893
4	C	1.065
5	N	-0.319
6	C	0.907
7	O	-0.574
8	O	-0.521
9	H	-0.411
10	H	-0.349
11	H	-0.451
12	H	-0.397
13	H	-0.353
14	H	-0.441
15	H	-0.443
16	H	-0.072
17	H	0.172

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

	x	y	z	Total
	0.318	-1.296	-0.381	1.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.755	5.988	-1.287
y	5.988	-50.360	2.524
z	-1.287	2.524	-48.606

Traceless
	x	y	z
x	1.728	5.988	-1.287
y	5.988	-2.179	2.524
z	-1.287	2.524	0.452

Polar
3z²-r²	0.904
x²-y²	2.605
xy	5.988
xz	-1.287
yz	2.524

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

	x	y	z
x	12.849	0.011	0.185
y	0.011	11.920	0.157
z	0.185	0.157	10.206

<r²> (average value of r²) Å²

<r²>	264.051
(<r²>)^1/2	16.250

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)