CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-398.826154
Energy at 298.15K	-398.838971
HF Energy	-398.826154
Nuclear repulsion energy	399.139270

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4110	3743	124.71
2	A	3799	3459	10.71
3	A	3289	2995	22.36
4	A	3248	2957	42.11
5	A	3233	2944	24.76
6	A	3230	2941	68.47
7	A	3202	2916	36.05
8	A	3192	2907	21.42
9	A	3102	2824	81.67
10	A	1975	1798	359.45
11	A	1642	1495	0.66
12	A	1622	1477	3.72
13	A	1600	1457	2.27
14	A	1584	1442	31.06
15	A	1500	1366	30.34
16	A	1487	1354	9.17
17	A	1443	1314	7.64
18	A	1434	1306	16.89
19	A	1429	1302	4.24
20	A	1377	1254	18.21
21	A	1355	1234	0.52
22	A	1326	1207	12.58
23	A	1302	1186	81.73
24	A	1290	1175	209.34
25	A	1238	1128	15.17
26	A	1197	1090	0.72
27	A	1150	1048	6.94
28	A	1060	965	5.27
29	A	1037	944	12.29
30	A	997	908	5.74
31	A	972	886	6.06
32	A	952	866	51.28
33	A	914	832	26.53
34	A	841	766	2.57
35	A	813	740	39.48
36	A	719	655	64.30
37	A	663	603	96.22
38	A	631	575	24.47
39	A	555	506	18.99
40	A	524	477	26.99
41	A	378	344	2.59
42	A	281	256	3.68
43	A	185	168	0.43
44	A	44	40	0.39
45	A	29	26	2.35

Unscaled Zero Point Vibrational Energy (zpe) 33973.7 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 30936.5 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/aug-cc-pVDZ

A	B	C
0.12162	0.05695	0.04619

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	0.137	0.781
C2	0.927	1.244	0.338
C3	2.032	0.497	-0.450
C4	1.511	-0.940	-0.564
N5	0.715	-1.085	0.648
C6	-1.361	0.173	-0.015
O7	-1.888	1.158	-0.422
O8	-1.926	-1.029	-0.145
H9	-0.371	0.273	1.817
H10	1.342	1.741	1.212
H11	0.417	1.994	-0.258
H12	2.966	0.507	0.108
H13	2.219	0.943	-1.426
H14	2.308	-1.682	-0.591
H15	0.910	-1.059	-1.475
H16	0.146	-1.907	0.654
H17	-2.756	-0.919	-0.589

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5441	2.4490	2.3283	1.4500	1.5302	2.4190	2.3916	1.0913	2.1697	2.1794	3.1165	3.2696	3.2821	2.7294	2.0581	3.2081
C2	1.5441		1.5490	2.4338	2.3586	2.5505	2.9174	3.6794	2.1942	1.0873	1.0853	2.1799	2.2071	3.3657	2.9304	3.2616	4.3709
C3	2.4490	1.5490		1.5323	2.3328	3.4353	3.9752	4.2524	3.3112	2.1875	2.2098	1.0886	1.0889	2.2004	2.1738	3.2488	4.9946
C4	2.3283	2.4338	1.5323		1.4573	3.1289	3.9975	3.4640	3.2683	3.2198	3.1462	2.1589	2.1891	1.0886	1.0980	2.0693	4.2677
N5	1.4500	2.3586	2.3328	1.4573		2.5159	3.5985	2.7577	2.0950	2.9489	3.2229	2.8095	3.2677	2.1047	2.1319	0.9999	3.6883
C6	1.5302	2.5505	3.4353	3.1289	2.5159		1.1888	1.3348	2.0841	3.3567	2.5565	4.3412	3.9243	4.1511	2.9675	2.6544	1.8629
O7	2.4190	2.9174	3.9752	3.9975	3.5985	1.1888		2.2046	2.8450	3.6665	2.4581	4.9262	4.2340	5.0695	3.7221	3.8327	2.2575
O8	2.3916	3.6794	4.2524	3.4640	2.7577	1.3348	2.2046		2.8210	4.4935	3.8265	5.1336	4.7661	4.3072	3.1329	2.3879	0.9478
H9	1.0913	2.1942	3.3112	3.2683	2.0950	2.0841	2.8450	2.8210		2.3361	2.8084	3.7565	4.2040	4.0984	3.7748	2.5244	3.5908
H10	2.1697	1.0873	2.1875	3.2198	2.9489	3.3567	3.6665	4.4935	2.3361		1.7545	2.3187	2.8914	3.9870	3.9038	3.8795	5.2071
H11	2.1794	1.0853	2.2098	3.1462	3.2229	2.5565	2.4581	3.8265	2.8084	1.7545		2.9730	2.3904	4.1466	3.3228	4.0154	4.3207
H12	3.1165	2.1799	1.0886	2.1589	2.8095	4.3412	4.9262	5.1336	3.7565	2.3187	2.9730		1.7606	2.3900	3.0302	3.7522	5.9382
H13	3.2696	2.2071	1.0889	2.1891	3.2677	3.9243	4.2340	4.7661	4.2040	2.8914	2.3904	1.7606		2.7559	2.3925	4.0927	5.3783
H14	3.2821	3.3657	2.2004	1.0886	2.1047	4.1511	5.0695	4.3072	4.0984	3.9870	4.1466	2.3900	2.7559		1.7670	2.5050	5.1211
H15	2.7294	2.9304	2.1738	1.0980	2.1319	2.9675	3.7221	3.1329	3.7748	3.9038	3.3228	3.0302	2.3925	1.7670		2.4157	3.7745
H16	2.0581	3.2616	3.2488	2.0693	0.9999	2.6544	3.8327	2.3879	2.5244	3.8795	4.0154	3.7522	4.0927	2.5050	2.4157		3.3078
H17	3.2081	4.3709	4.9946	4.2677	3.6883	1.8629	2.2575	0.9478	3.5908	5.2071	4.3207	5.9382	5.3783	5.1211	3.7745	3.3078

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.701	C1	C2	H10	109.870
C1	C2	H11	110.755	C1	N5	C4	106.422
C1	N5	H16	113.007	C1	C6	O7	125.197
C1	C6	O8	113.006	C2	C1	N5	103.908
C2	C1	C6	112.117	C2	C1	H9	111.573
C2	C3	C4	104.345	C2	C3	H12	110.252
C2	C3	H13	112.412	C3	C2	H10	110.937
C3	C2	H11	112.858	C3	C4	N5	102.552
C3	C4	H14	113.099	C3	C4	H15	110.380
C4	C3	H12	109.755	C4	C3	H13	112.154
C4	N5	H16	113.427	N5	C1	C6	115.143
N5	C1	H9	110.249	N5	C4	H14	110.696
N5	C4	H15	112.326	C6	C1	H9	104.050
C6	O8	H17	108.203	O7	C6	O8	121.655
H10	C2	H11	107.719	H12	C3	H13	107.907
H14	C4	H15	107.824

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.050
2	C	0.581
3	C	0.316
4	C	0.901
5	N	-0.595
6	C	1.269
7	O	-0.742
8	O	-0.724
9	H	-0.129
10	H	-0.067
11	H	-0.249
12	H	-0.156
13	H	-0.106
14	H	-0.228
15	H	-0.231
16	H	-0.062
17	H	0.173

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

	x	y	z	Total
	0.219	-1.408	-0.217	1.442
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.221	5.881	-1.567
y	5.881	-50.914	3.414
z	-1.567	3.414	-48.159

Traceless
	x	y	z
x	3.316	5.881	-1.567
y	5.881	-3.724	3.414
z	-1.567	3.414	0.408

Polar
3z²-r²	0.816
x²-y²	4.694
xy	5.881
xz	-1.567
yz	3.414

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

	x	y	z
x	10.680	-0.036	0.004
y	-0.036	10.123	0.023
z	0.004	0.023	8.841

<r²> (average value of r²) Å²

<r²>	258.355
(<r²>)^1/2	16.073

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HF/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: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)