CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-398.919136
Energy at 298.15K	-398.931909
HF Energy	-398.919136
Nuclear repulsion energy	400.099659

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4097	3706	125.76
2	A	3801	3438	11.44
3	A	3272	2960	21.85
4	A	3231	2923	40.68
5	A	3220	2913	24.94
6	A	3215	2908	68.99
7	A	3191	2887	28.11
8	A	3176	2873	24.16
9	A	3086	2792	79.81
10	A	1981	1792	368.10
11	A	1656	1498	0.57
12	A	1636	1480	4.05
13	A	1615	1461	0.68
14	A	1594	1442	29.99
15	A	1506	1362	21.91
16	A	1495	1353	17.46
17	A	1457	1318	1.63
18	A	1444	1306	16.28
19	A	1438	1301	24.13
20	A	1382	1250	12.56
21	A	1364	1234	0.89
22	A	1333	1206	11.64
23	A	1308	1183	14.17
24	A	1290	1167	273.61
25	A	1241	1123	20.01
26	A	1205	1090	1.34
27	A	1150	1040	7.85
28	A	1062	961	6.67
29	A	1034	935	10.11
30	A	996	901	4.57
31	A	969	876	5.52
32	A	946	856	41.23
33	A	914	827	36.84
34	A	843	762	2.62
35	A	811	734	44.50
36	A	719	651	63.47
37	A	663	600	98.59
38	A	632	571	22.76
39	A	551	498	17.28
40	A	528	477	29.57
41	A	376	340	2.43
42	A	280	254	3.54
43	A	185	167	0.37
44	A	42	38	0.35
45	A	27	24	2.45

Unscaled Zero Point Vibrational Energy (zpe) 33979.3 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 30737.7 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 HF/daug-cc-pVTZ

A	B	C
0.12277	0.05703	0.04615

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	0.130	0.778
C2	0.929	1.234	0.349
C3	2.034	0.493	-0.435
C4	1.508	-0.935	-0.572
N5	0.704	-1.091	0.628
C6	-1.361	0.179	-0.013
O7	-1.869	1.159	-0.437
O8	-1.935	-1.014	-0.129
H9	-0.368	0.253	1.810
H10	1.337	1.725	1.221
H11	0.428	1.984	-0.242
H12	2.957	0.490	0.129
H13	2.236	0.948	-1.395
H14	2.294	-1.677	-0.605
H15	0.917	-1.037	-1.484
H16	0.138	-1.910	0.630
H17	-2.761	-0.908	-0.578

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5396	2.4429	2.3235	1.4455	1.5280	2.4139	2.3812	1.0850	2.1620	2.1707	3.1017	3.2618	3.2703	2.7251	2.0543	3.1999
C2	1.5396		1.5453	2.4271	2.3528	2.5471	2.9069	3.6727	2.1857	1.0800	1.0781	2.1716	2.1987	3.3540	2.9191	3.2540	4.3660
C3	2.4429	1.5453		1.5281	2.3256	3.4361	3.9597	4.2572	3.2965	2.1788	2.2001	1.0815	1.0814	2.1915	2.1653	3.2405	4.9977
C4	2.3235	2.4271	1.5281		1.4525	3.1281	3.9757	3.4722	3.2558	3.2122	3.1298	2.1504	2.1804	1.0813	1.0916	2.0661	4.2686
N5	1.4455	2.3528	2.3256	1.4525		2.5078	3.5801	2.7467	2.0859	2.9463	3.2077	2.7974	3.2553	2.0956	2.1237	0.9951	3.6730
C6	1.5280	2.5471	3.4361	3.1281	2.5078		1.1824	1.3298	2.0770	3.3449	2.5520	4.3316	3.9295	4.1420	2.9726	2.6505	1.8603
O7	2.4139	2.9069	3.9597	3.9757	3.5801	1.1824		2.1966	2.8501	3.6528	2.4485	4.9047	4.2204	5.0399	3.6990	3.8191	2.2561
O8	2.3812	3.6727	4.2572	3.4722	2.7467	1.3298	2.1966		2.7969	4.4756	3.8199	5.1249	4.7805	4.3072	3.1583	2.3826	0.9455
H9	1.0850	2.1857	3.2965	3.2558	2.0859	2.0770	2.8501	2.7969		2.3277	2.8004	3.7327	4.1873	4.0791	3.7638	2.5149	3.5741
H10	2.1620	1.0800	2.1788	3.2122	2.9463	3.3449	3.6528	4.4756	2.3277		1.7415	2.3109	2.8733	3.9775	3.8885	3.8723	5.1919
H11	2.1707	1.0781	2.2001	3.1298	3.2077	2.5520	2.4485	3.8199	2.8004	1.7415		2.9602	2.3812	4.1247	3.3027	4.0008	4.3184
H12	3.1017	2.1716	1.0815	2.1504	2.7974	4.3316	4.9047	5.1249	3.7327	2.3109	2.9602		1.7473	2.3822	3.0160	3.7357	5.9286
H13	3.2618	2.1987	1.0814	2.1804	3.2553	3.9295	4.2204	4.7805	4.1873	2.8733	2.3812	1.7473		2.7415	2.3845	4.0824	5.3927
H14	3.2703	3.3540	2.1915	1.0813	2.0956	4.1420	5.0399	4.3072	4.0791	3.9775	4.1247	2.3822	2.7415		1.7544	2.4953	5.1130
H15	2.7251	2.9191	2.1653	1.0916	2.1237	2.9726	3.6990	3.1583	3.7638	3.8885	3.3027	3.0160	2.3845	1.7544		2.4163	3.7905
H16	2.0543	3.2540	3.2405	2.0661	0.9951	2.6505	3.8191	2.3826	2.5149	3.8723	4.0008	3.7357	4.0824	2.4953	2.4163		3.2963
H17	3.1999	4.3660	4.9977	4.2686	3.6730	1.8603	2.2561	0.9455	3.5741	5.1919	4.3184	5.9286	5.3927	5.1130	3.7905	3.2963

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.725	C1	C2	H10	110.002
C1	C2	H11	110.807	C1	N5	C4	106.599
C1	N5	H16	113.361	C1	C6	O7	125.412
C1	C6	O8	112.675	C2	C1	N5	103.990
C2	C1	C6	112.261	C2	C1	H9	111.595
C2	C3	C4	104.315	C2	C3	H12	110.270
C2	C3	H13	112.458	C3	C2	H10	110.932
C3	C2	H11	112.783	C3	C4	N5	102.537
C3	C4	H14	113.127	C3	C4	H15	110.379
C4	C3	H12	109.796	C4	C3	H13	112.216
C4	N5	H16	113.851	N5	C1	C6	114.966
N5	C1	H9	110.229	N5	C4	H14	110.747
N5	C4	H15	112.414	C6	C1	H9	103.998
C6	O8	H17	108.508	O7	C6	O8	121.827
H10	C2	H11	107.603	H12	C3	H13	107.775
H14	C4	H15	107.684

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.722
2	C	-0.575
3	C	-0.688
4	C	-0.806
5	N	-0.577
6	C	1.668
7	O	-1.469
8	O	-0.794
9	H	0.727
10	H	0.268
11	H	0.238
12	H	0.251
13	H	0.325
14	H	0.451
15	H	0.492
16	H	-0.334
17	H	0.103

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

	x	y	z	Total
	0.255	-1.442	-0.249	1.485
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.168	5.992	-1.492
y	5.992	-50.523	3.221
z	-1.492	3.221	-47.892

Traceless
	x	y	z
x	3.039	5.992	-1.492
y	5.992	-3.492	3.221
z	-1.492	3.221	0.453

Polar
3z²-r²	0.907
x²-y²	4.354
xy	5.992
xz	-1.492
yz	3.221

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

	x	y	z
x	10.619	-0.046	0.002
y	-0.046	10.061	0.039
z	0.002	0.039	8.763

<r²> (average value of r²) Å²

<r²>	257.752
(<r²>)^1/2	16.055

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)