CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-401.033272
Energy at 298.15K	-401.045435
HF Energy	-401.033272
Nuclear repulsion energy	393.054573

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3590	3570	31.20
2	A	3436	3417	1.81
3	A	3055	3038	23.04
4	A	3028	3011	13.44
5	A	3010	2993	28.36
6	A	2997	2980	59.00
7	A	2986	2969	12.63
8	A	2935	2919	22.80
9	A	2854	2838	75.69
10	A	1751	1742	197.14
11	A	1485	1477	1.09
12	A	1471	1462	3.10
13	A	1454	1446	0.27
14	A	1403	1395	11.27
15	A	1326	1319	6.53
16	A	1308	1301	5.71
17	A	1293	1286	0.41
18	A	1288	1281	19.06
19	A	1276	1269	2.02
20	A	1218	1211	0.97
21	A	1195	1188	0.87
22	A	1169	1163	1.30
23	A	1165	1159	8.88
24	A	1101	1095	59.93
25	A	1090	1084	135.35
26	A	1069	1063	48.94
27	A	1039	1033	18.12
28	A	967	961	7.45
29	A	918	913	4.91
30	A	892	887	1.51
31	A	881	876	3.30
32	A	853	848	43.92
33	A	808	804	28.30
34	A	752	748	1.03
35	A	710	706	32.62
36	A	655	652	83.98
37	A	604	600	39.10
38	A	573	570	14.15
39	A	492	489	30.57
40	A	465	463	9.57
41	A	334	333	1.84
42	A	249	248	2.70
43	A	179	178	0.22
44	A	61	60	0.25
45	A	33	33	1.69

Unscaled Zero Point Vibrational Energy (zpe) 30706.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 30537.9 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 BLYP/6-31G(2df,p)

A	B	C
0.11799	0.05553	0.04460

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.057	0.141	0.798
C2	0.916	1.267	0.329
C3	2.037	0.520	-0.470
C4	1.532	-0.943	-0.564
N5	0.744	-1.086	0.674
C6	-1.387	0.172	-0.003
O7	-1.939	1.173	-0.413
O8	-1.898	-1.082	-0.165
H9	-0.365	0.287	1.849
H10	1.335	1.792	1.197
H11	0.377	2.007	-0.274
H12	2.986	0.554	0.082
H13	2.213	0.960	-1.461
H14	2.348	-1.681	-0.593
H15	0.927	-1.079	-1.487
H16	0.172	-1.929	0.694
H17	-2.744	-0.983	-0.641

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5599	2.4764	2.3566	1.4698	1.5532	2.4646	2.4117	1.1049	2.1960	2.1953	3.1528	3.3049	3.3220	2.7706	2.0850	3.2494
C2	1.5599		1.5666	2.4623	2.3842	2.5719	2.9513	3.6992	2.2159	1.0975	1.0963	2.2038	2.2320	3.4049	2.9670	3.3017	4.4048
C3	2.4764	1.5666		1.5499	2.3574	3.4731	4.0295	4.2595	3.3464	2.2117	2.2376	1.0989	1.0983	2.2257	2.1956	3.2905	5.0146
C4	2.3566	2.4623	1.5499		1.4747	3.1749	4.0680	3.4565	3.3065	3.2591	3.1816	2.1842	2.2108	1.1004	1.1122	2.0989	4.2776
N5	1.4698	2.3842	2.3574	1.4747		2.5650	3.6714	2.7722	2.1196	2.9842	3.2556	2.8399	3.3014	2.1292	2.1689	1.0190	3.7293
C6	1.5532	2.5719	3.4731	3.1749	2.5650		1.2147	1.3636	2.1180	3.3878	2.5604	4.3908	3.9634	4.2108	3.0202	2.7070	1.8926
O7	2.4646	2.9513	4.0295	4.0680	3.6714	1.2147		2.2689	2.8944	3.7008	2.4656	4.9886	4.2876	5.1531	3.7997	3.9118	2.3124
O8	2.4117	3.6992	4.2595	3.4565	2.7722	1.3636	2.2689		2.8778	4.5358	3.8384	5.1571	4.7699	4.3097	3.1194	2.3961	0.9758
H9	1.1049	2.2159	3.3464	3.3065	2.1196	2.1180	2.8944	2.8778		2.3623	2.8311	3.7975	4.2487	4.1466	3.8291	2.5555	3.6706
H10	2.1960	1.0975	2.2117	3.2591	2.9842	3.3878	3.7008	4.5358	2.3623		1.7687	2.3459	2.9204	4.0365	3.9515	3.9309	5.2652
H11	2.1953	1.0963	2.2376	3.1816	3.2556	2.5604	2.4656	3.8384	2.8311	1.7687		3.0080	2.4245	4.1940	3.3613	4.0586	4.3380
H12	3.1528	2.2038	1.0989	2.1842	2.8399	4.3908	4.9886	5.1571	3.7975	2.3459	3.0080		1.7729	2.4199	3.0606	3.8021	5.9769
H13	3.3049	2.2320	1.0983	2.2108	3.3014	3.9634	4.2876	4.7699	4.2487	2.9204	2.4245	1.7729		2.7826	2.4103	4.1416	5.3872
H14	3.3220	3.4049	2.2257	1.1004	2.1292	4.2108	5.1531	4.3097	4.1466	4.0365	4.1940	2.4199	2.7826		1.7835	2.5405	5.1403
H15	2.7706	2.9670	2.1956	1.1122	2.1689	3.0202	3.7997	3.1194	3.8291	3.9515	3.3613	3.0606	2.4103	1.7835		2.4598	3.7689
H16	2.0850	3.3017	3.2905	2.0989	1.0190	2.7070	3.9118	2.3961	2.5555	3.9309	4.0586	3.8021	4.1416	2.5405	2.4598		3.3441
H17	3.2494	4.4048	5.0146	4.2776	3.7293	1.8926	2.3124	0.9758	3.6706	5.2652	4.3380	5.9769	5.3872	5.1403	3.7689	3.3441

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.754	C1	C2	H10	110.238
C1	C2	H11	110.254	C1	N5	C4	106.326
C1	N5	H16	112.543	C1	C6	O7	125.412
C1	C6	O8	111.382	C2	C1	N5	103.757
C2	C1	C6	111.411	C2	C1	H9	111.370
C2	C3	C4	104.382	C2	C3	H12	110.303
C2	C3	H13	112.576	C3	C2	H10	111.005
C3	C2	H11	113.153	C3	C4	N5	102.383
C3	C4	H14	113.147	C3	C4	H15	110.040
C4	C3	H12	109.929	C4	C3	H13	112.065
C4	N5	H16	113.371	N5	C1	C6	116.064
N5	C1	H9	110.015	N5	C4	H14	110.717
N5	C4	H15	113.204	C6	C1	H9	104.390
C6	O8	H17	106.832	O7	C6	O8	123.182
H10	C2	H11	107.453	H12	C3	H13	107.590
H14	C4	H15	107.429

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.089
2	C	-0.183
3	C	-0.147
4	C	-0.150
5	N	-0.242
6	C	0.345
7	O	-0.304
8	O	-0.334
9	H	0.089
10	H	0.091
11	H	0.110
12	H	0.092
13	H	0.083
14	H	0.083
15	H	0.069
16	H	0.209
17	H	0.279

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

	x	y	z	Total
	0.133	-1.246	-0.412	1.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.129	5.665	-0.877
y	5.665	-48.871	2.266
z	-0.877	2.266	-47.132

Traceless
	x	y	z
x	1.873	5.665	-0.877
y	5.665	-2.241	2.266
z	-0.877	2.266	0.367

Polar
3z²-r²	0.735
x²-y²	2.743
xy	5.665
xz	-0.877
yz	2.266

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

	x	y	z
x	10.962	0.090	0.097
y	0.090	10.041	0.249
z	0.097	0.249	8.329

<r²> (average value of r²) Å²

<r²>	264.380
(<r²>)^1/2	16.260

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)