CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-398.804454
Energy at 298.15K	-398.816872
HF Energy	-398.804454
Nuclear repulsion energy	397.233601

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3526	3389	23.36
2	A	3480	3345	3.82
3	A	3173	3050	13.57
4	A	3149	3027	8.86
5	A	3122	3001	25.31
6	A	3114	2994	29.90
7	A	3099	2978	13.43
8	A	3071	2952	12.30
9	A	2971	2856	65.38
10	A	1786	1717	152.50
11	A	1565	1505	2.37
12	A	1552	1491	13.93
13	A	1531	1472	2.49
14	A	1471	1414	16.00
15	A	1377	1324	13.13
16	A	1375	1322	11.27
17	A	1363	1310	5.30
18	A	1349	1297	4.05
19	A	1340	1288	12.58
20	A	1286	1236	1.12
21	A	1251	1202	4.54
22	A	1227	1180	9.10
23	A	1209	1163	2.06
24	A	1143	1098	10.69
25	A	1116	1073	40.81
26	A	1102	1059	184.42
27	A	1081	1039	33.97
28	A	1011	971	15.91
29	A	959	921	4.60
30	A	929	893	0.34
31	A	908	872	4.24
32	A	872	838	37.80
33	A	848	815	28.35
34	A	773	743	7.79
35	A	727	699	50.16
36	A	674	648	111.26
37	A	623	599	75.10
38	A	578	555	41.63
39	A	505	485	20.49
40	A	498	478	42.46
41	A	354	340	4.20
42	A	266	256	3.07
43	A	175	168	0.64
44	A	66	63	0.76
45	A	39	38	0.67

Unscaled Zero Point Vibrational Energy (zpe) 31815.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 30580.9 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 B3PW91/3-21G

A	B	C
0.11407	0.05926	0.04771

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.059	0.148	0.826
C2	0.897	1.262	0.339
C3	1.995	0.513	-0.479
C4	1.483	-0.942	-0.577
N5	0.713	-1.091	0.677
C6	-1.346	0.183	0.004
O7	-1.892	1.187	-0.431
O8	-1.836	-1.085	-0.164
H9	-0.355	0.299	1.875
H10	1.335	1.780	1.196
H11	0.344	1.992	-0.259
H12	2.946	0.536	0.061
H13	2.146	0.955	-1.468
H14	2.296	-1.673	-0.627
H15	0.859	-1.053	-1.484
H16	0.134	-1.931	0.717
H17	-2.687	-1.066	-0.670

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5464	2.4605	2.3520	1.4668	1.5277	2.4534	2.3792	1.1004	2.1783	2.1768	3.1247	3.2826	3.3127	2.7606	2.0906	3.2588
C2	1.5464		1.5611	2.4576	2.3840	2.5114	2.8940	3.6378	2.2029	1.0933	1.0932	2.1920	2.2186	3.3926	2.9472	3.3048	4.3913
C3	2.4605	1.5611		1.5452	2.3562	3.3920	3.9452	4.1633	3.3331	2.2017	2.2272	1.0942	1.0939	2.2119	2.1799	3.2967	4.9448
C4	2.3520	2.4576	1.5452		1.4789	3.0997	3.9929	3.3482	3.3058	3.2516	3.1628	2.1748	2.1981	1.0950	1.1068	2.1150	4.1730
N5	1.4668	2.3840	2.3562	1.4789		2.5131	3.6331	2.6846	2.1229	2.9829	3.2423	2.8302	3.2925	2.1324	2.1665	1.0215	3.6572
C6	1.5277	2.5114	3.3920	3.0997	2.5131		1.2224	1.3702	2.1201	3.3410	2.4894	4.3071	3.8678	4.1368	2.9339	2.6773	1.9529
O7	2.4534	2.8940	3.9452	3.9929	3.6331	1.2224		2.2881	2.9096	3.6628	2.3828	4.9064	4.1757	5.0755	3.7008	3.8911	2.4011
O8	2.3792	3.6378	4.1633	3.3482	2.6846	1.3702	2.2881		2.8754	4.4857	3.7724	5.0547	4.6608	4.2000	3.0018	2.3180	0.9899
H9	1.1004	2.2029	3.3331	3.3058	2.1229	2.1201	2.9096	2.8754		2.3477	2.8119	3.7738	4.2264	4.1448	3.8191	2.5598	3.7120
H10	2.1783	1.0933	2.2017	3.2516	2.9829	3.3410	3.6628	4.4857	2.3477		1.7735	2.3303	2.9048	4.0216	3.9290	3.9301	5.2693
H11	2.1768	1.0932	2.2272	3.1628	3.2423	2.4894	2.3828	3.7724	2.8119	1.7735		2.9988	2.4051	4.1688	3.3221	4.0477	4.3253
H12	3.1247	2.1920	1.0942	2.1748	2.8302	4.3071	4.9064	5.0547	3.7738	2.3303	2.9988		1.7765	2.4032	3.0441	3.7978	5.9019
H13	3.2826	2.2186	1.0939	2.1981	3.2925	3.8678	4.1757	4.6608	4.2264	2.9048	2.4051	1.7765		2.7637	2.3848	4.1417	5.2991
H14	3.3127	3.3926	2.2119	1.0950	2.1324	4.1368	5.0755	4.2000	4.1448	4.0216	4.1688	2.4032	2.7637		1.7846	2.5593	5.0203
H15	2.7606	2.9472	2.1799	1.1068	2.1665	2.9339	3.7008	3.0018	3.8191	3.9290	3.3221	3.0441	2.3848	1.7846		2.4785	3.6386
H16	2.0906	3.3048	3.2967	2.1150	1.0215	2.6773	3.8911	2.3180	2.5598	3.9301	4.0477	3.7978	4.1417	2.5593	2.4785		3.2600
H17	3.2588	4.3913	4.9448	4.1730	3.6572	1.9529	2.4011	0.9899	3.7120	5.2693	4.3253	5.9019	5.2991	5.0203	3.6386	3.2600

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.702	C1	C2	H10	110.030
C1	C2	H11	109.920	C1	N5	C4	105.961
C1	N5	H16	113.097	C1	C6	O7	125.920
C1	C6	O8	110.256	C2	C1	N5	104.562
C2	C1	C6	109.558	C2	C1	H9	111.555
C2	C3	C4	104.589	C2	C3	H12	110.039
C2	C3	H13	112.162	C3	C2	H10	110.846
C3	C2	H11	112.898	C3	C4	N5	102.341
C3	C4	H14	112.698	C3	C4	H15	109.453
C4	C3	H12	109.791	C4	C3	H13	111.653
C4	N5	H16	114.286	N5	C1	C6	114.100
N5	C1	H9	110.755	N5	C4	H14	111.005
N5	C4	H15	113.046	C6	C1	H9	106.411
C6	O8	H17	110.648	O7	C6	O8	123.812
H10	C2	H11	108.404	H12	C3	H13	108.561
H14	C4	H15	108.287

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.214
2	C	-0.411
3	C	-0.421
4	C	-0.280
5	N	-0.557
6	C	0.653
7	O	-0.485
8	O	-0.571
9	H	0.265
10	H	0.230
11	H	0.245
12	H	0.232
13	H	0.216
14	H	0.225
15	H	0.194
16	H	0.301
17	H	0.379

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

	x	y	z	Total
	-0.440	-1.172	-0.552	1.368
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.726	5.766	-1.227
y	5.766	-49.388	3.445
z	-1.227	3.445	-46.759

Traceless
	x	y	z
x	3.347	5.766	-1.227
y	5.766	-3.645	3.445
z	-1.227	3.445	0.298

Polar
3z²-r²	0.596
x²-y²	4.662
xy	5.766
xz	-1.227
yz	3.445

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

	x	y	z
x	8.978	0.117	0.177
y	0.117	8.681	0.164
z	0.177	0.164	7.179

<r²> (average value of r²) Å²

<r²>	253.515
(<r²>)^1/2	15.922

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)