CCCBDB calculation results Page

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

Energy calculated at PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-400.833837
Energy at 298.15K	-400.846037
HF Energy	-400.833837
Nuclear repulsion energy	395.331324

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 PBEPBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3592	48.28
2	A	3461	3439	5.27
3	A	3060	3041	18.30
4	A	3036	3016	9.82
5	A	3016	2997	21.30
6	A	3008	2988	46.39
7	A	2993	2974	15.23
8	A	2947	2928	18.86
9	A	2859	2840	80.17
10	A	1741	1730	249.12
11	A	1470	1460	0.47
12	A	1456	1447	7.16
13	A	1439	1430	1.24
14	A	1398	1389	17.53
15	A	1314	1306	6.45
16	A	1303	1295	9.51
17	A	1284	1275	1.65
18	A	1278	1269	17.56
19	A	1270	1261	3.93
20	A	1215	1207	0.87
21	A	1192	1185	0.63
22	A	1166	1159	12.27
23	A	1161	1153	2.92
24	A	1112	1105	38.64
25	A	1095	1088	193.88
26	A	1068	1061	14.46
27	A	1047	1041	14.82
28	A	971	964	5.15
29	A	934	928	9.69
30	A	905	899	3.71
31	A	892	886	2.44
32	A	852	846	39.83
33	A	810	804	30.90
34	A	755	750	0.74
35	A	712	707	37.35
36	A	649	645	85.05
37	A	602	599	45.22
38	A	571	567	14.41
39	A	499	495	36.90
40	A	464	461	11.33
41	A	333	330	2.39
42	A	247	245	2.40
43	A	179	178	0.14
44	A	61	60	0.19
45	A	31	31	2.42

Unscaled Zero Point Vibrational Energy (zpe) 30734.2 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 30534.4 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 PBEPBE/aug-cc-pVTZ

A	B	C
0.11993	0.05605	0.04504

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.139	0.792
C2	0.912	1.256	0.328
C3	2.020	0.516	-0.469
C4	1.520	-0.934	-0.563
N5	0.743	-1.079	0.671
C6	-1.374	0.169	-0.004
O7	-1.926	1.170	-0.406
O8	-1.891	-1.077	-0.166
H9	-0.361	0.287	1.841
H10	1.332	1.776	1.196
H11	0.374	1.996	-0.274
H12	2.969	0.547	0.080
H13	2.190	0.958	-1.458
H14	2.336	-1.669	-0.596
H15	0.908	-1.067	-1.479
H16	0.176	-1.924	0.696
H17	-2.739	-0.975	-0.635

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5468	2.4553	2.3370	1.4604	1.5429	2.4513	2.4035	1.1029	2.1818	2.1830	3.1311	3.2804	3.3011	2.7452	2.0784	3.2399
C2	1.5468		1.5532	2.4417	2.3667	2.5528	2.9325	3.6801	2.2016	1.0956	1.0951	2.1906	2.2166	3.3815	2.9434	3.2851	4.3857
C3	2.4553	1.5532		1.5366	2.3400	3.4437	4.0009	4.2341	3.3251	2.1988	2.2227	1.0969	1.0965	2.2105	2.1825	3.2729	4.9903
C4	2.3370	2.4417	1.5366		1.4655	3.1475	4.0411	3.4373	3.2873	3.2367	3.1596	2.1695	2.1973	1.0980	1.1098	2.0910	4.2603
N5	1.4604	2.3667	2.3400	1.4655		2.5487	3.6532	2.7639	2.1103	2.9629	3.2384	2.8195	3.2826	2.1184	2.1564	1.0176	3.7207
C6	1.5429	2.5528	3.4437	3.1475	2.5487		1.2120	1.3586	2.1076	3.3682	2.5427	4.3606	3.9292	4.1821	2.9855	2.6975	1.8897
O7	2.4513	2.9325	4.0009	4.0411	3.6532	1.2120		2.2601	2.8772	3.6808	2.4472	4.9590	4.2537	5.1243	3.7670	3.9003	2.3053
O8	2.4035	3.6801	4.2341	3.4373	2.7639	1.3586	2.2601		2.8683	4.5148	3.8188	5.1304	4.7395	4.2897	3.0919	2.3951	0.9748
H9	1.1029	2.2016	3.3251	3.2873	2.1103	2.1076	2.8772	2.8683		2.3453	2.8165	3.7757	4.2234	4.1267	3.8031	2.5469	3.6577
H10	2.1818	1.0956	2.1988	3.2367	2.9629	3.3682	3.6808	4.5148	2.3453		1.7683	2.3319	2.9069	4.0106	3.9270	3.9090	5.2438
H11	2.1830	1.0951	2.2227	3.1596	3.2384	2.5427	2.4472	3.8188	2.8165	1.7683		2.9938	2.4038	4.1690	3.3347	4.0434	4.3181
H12	3.1311	2.1906	1.0969	2.1695	2.8195	4.3606	4.9590	5.1304	3.7757	2.3319	2.9938		1.7728	2.4011	3.0472	3.7797	5.9511
H13	3.2804	2.2166	1.0965	2.1973	3.2826	3.9292	4.2537	4.7395	4.2234	2.9069	2.4038	1.7728		2.7679	2.3965	4.1232	5.3579
H14	3.3011	3.3815	2.2105	1.0980	2.1184	4.1821	5.1243	4.2897	4.1267	4.0106	4.1690	2.4011	2.7679		1.7834	2.5293	5.1224
H15	2.7452	2.9434	2.1825	1.1098	2.1564	2.9855	3.7670	3.0919	3.8031	3.9270	3.3347	3.0472	2.3965	1.7834		2.4500	3.7448
H16	2.0784	3.2851	3.2729	2.0910	1.0176	2.6975	3.9003	2.3951	2.5469	3.9090	4.0434	3.7797	4.1232	2.5293	2.4500		3.3431
H17	3.2399	4.3857	4.9903	4.2603	3.7207	1.8897	2.3053	0.9748	3.6577	5.2438	4.3181	5.9511	5.3579	5.1224	3.7448	3.3431

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	110.148
C1	C2	H11	110.273	C1	N5	C4	106.018
C1	N5	H16	112.794	C1	C6	O7	125.263
C1	C6	O8	111.704	C2	C1	N5	103.779
C2	C1	C6	111.426	C2	C1	H9	111.275
C2	C3	C4	104.410	C2	C3	H12	110.313
C2	C3	H13	112.405	C3	C2	H10	111.040
C3	C2	H11	112.987	C3	C4	N5	102.394
C3	C4	H14	113.024	C3	C4	H15	110.072
C4	C3	H12	109.808	C4	C3	H13	112.042
C4	N5	H16	113.496	N5	C1	C6	116.102
N5	C1	H9	110.045	N5	C4	H14	110.644
N5	C4	H15	112.994	C6	C1	H9	104.374
C6	O8	H17	107.012	O7	C6	O8	122.990
H10	C2	H11	107.647	H12	C3	H13	107.852
H14	C4	H15	107.761

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.300
2	C	-0.331
3	C	-0.349
4	C	-0.182
5	N	-0.350
6	C	0.644
7	O	-0.704
8	O	-0.329
9	H	0.189
10	H	0.156
11	H	0.152
12	H	0.094
13	H	0.229
14	H	0.212
15	H	0.178
16	H	-0.056
17	H	0.146

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

	x	y	z	Total
	0.357	-1.318	-0.417	1.428
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.837	6.046	-1.192
y	6.046	-49.986	2.324
z	-1.192	2.324	-48.402

Traceless
	x	y	z
x	1.357	6.046	-1.192
y	6.046	-1.867	2.324
z	-1.192	2.324	0.510

Polar
3z²-r²	1.020
x²-y²	2.149
xy	6.046
xz	-1.192
yz	2.324

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

	x	y	z
x	12.776	-0.006	0.175
y	-0.006	11.856	0.183
z	0.175	0.183	10.139

<r²> (average value of r²) Å²

<r²>	262.788
(<r²>)^1/2	16.211

All results from a given calculation for C₅H₉NO₂ (Proline)

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

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)