CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-401.098929
Energy at 298.15K	-401.111386
HF Energy	-401.098929
Nuclear repulsion energy	397.834947

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3754	3614	42.46
2	A	3572	3439	3.53
3	A	3141	3023	26.39
4	A	3113	2997	16.19
5	A	3095	2979	26.32
6	A	3087	2972	61.56
7	A	3069	2954	20.51
8	A	3033	2920	23.40
9	A	2943	2833	87.46
10	A	1841	1772	265.37
11	A	1538	1481	0.75
12	A	1521	1465	7.51
13	A	1499	1443	1.80
14	A	1467	1412	22.84
15	A	1378	1327	15.52
16	A	1373	1322	6.90
17	A	1342	1291	6.28
18	A	1337	1287	10.27
19	A	1324	1274	3.20
20	A	1269	1222	4.17
21	A	1251	1204	2.83
22	A	1224	1178	14.72
23	A	1214	1169	7.14
24	A	1179	1135	238.48
25	A	1159	1116	42.36
26	A	1115	1074	3.64
27	A	1088	1047	8.36
28	A	1009	971	5.33
29	A	971	935	8.02
30	A	939	904	3.63
31	A	927	892	3.85
32	A	896	863	58.01
33	A	850	818	36.69
34	A	791	762	2.73
35	A	749	721	45.05
36	A	690	664	120.37
37	A	631	608	45.33
38	A	595	573	16.59
39	A	514	495	36.78
40	A	494	476	13.31
41	A	349	336	2.33
42	A	259	249	2.97
43	A	187	180	0.23
44	A	57	54	0.16
45	A	39	37	2.02

Unscaled Zero Point Vibrational Energy (zpe) 31933.2 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 30742.1 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 B3PW91/6-311G*

A	B	C
0.12141	0.05680	0.04563

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.148	0.795
C2	0.909	1.255	0.319
C3	2.006	0.506	-0.475
C4	1.495	-0.935	-0.558
N5	0.733	-1.069	0.678
C6	-1.363	0.171	0.002
O7	-1.919	1.156	-0.406
O8	-1.862	-1.070	-0.168
H9	-0.352	0.301	1.839
H10	1.334	1.780	1.177
H11	0.374	1.990	-0.282
H12	2.954	0.534	0.068
H13	2.176	0.940	-1.463
H14	2.302	-1.672	-0.594
H15	0.878	-1.069	-1.464
H16	0.160	-1.903	0.704
H17	-2.699	-0.980	-0.642

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5407	2.4436	2.3227	1.4529	1.5332	2.4386	2.3852	1.0978	2.1738	2.1756	3.1150	3.2683	3.2832	2.7289	2.0635	3.2170
C2	1.5407		1.5473	2.4313	2.3588	2.5379	2.9212	3.6500	2.1936	1.0912	1.0901	2.1824	2.2088	3.3681	2.9296	3.2684	4.3521
C3	2.4436	1.5473		1.5316	2.3308	3.4193	3.9787	4.1880	3.3103	2.1911	2.2140	1.0923	1.0922	2.2017	2.1755	3.2562	4.9372
C4	2.3227	2.4313	1.5316		1.4588	3.1157	4.0064	3.3825	3.2697	3.2261	3.1448	2.1625	2.1902	1.0933	1.1045	2.0771	4.1954
N5	1.4529	2.3588	2.3308	1.4588		2.5279	3.6279	2.7296	2.0988	2.9541	3.2267	2.8056	3.2715	2.1082	2.1476	1.0120	3.6785
C6	1.5332	2.5379	3.4193	3.1157	2.5279		1.2026	1.3477	2.1010	3.3530	2.5315	4.3324	3.9067	4.1455	2.9510	2.6665	1.8771
O7	2.4386	2.9212	3.9787	4.0064	3.6279	1.2026		2.2394	2.8680	3.6705	2.4426	4.9347	4.2342	5.0842	3.7269	3.8611	2.2865
O8	2.3852	3.6500	4.1880	3.3825	2.7296	1.3477	2.2394		2.8613	4.4878	3.7913	5.0808	4.6925	4.2289	3.0311	2.3537	0.9663
H9	1.0978	2.1936	3.3103	3.2697	2.0988	2.1010	2.8680	2.8613		2.3382	2.8071	3.7575	4.2073	4.1064	3.7821	2.5314	3.6476
H10	2.1738	1.0912	2.1911	3.2261	2.9541	3.3530	3.6705	4.4878	2.3382		1.7592	2.3250	2.8950	3.9987	3.9111	3.8939	5.2142
H11	2.1756	1.0901	2.2140	3.1448	3.2267	2.5315	2.4426	3.7913	2.8071	1.7592		2.9830	2.3963	4.1504	3.3175	4.0214	4.2887
H12	3.1150	2.1824	1.0923	2.1625	2.8056	4.3324	4.9347	5.0808	3.7575	2.3250	2.9830		1.7645	2.3934	3.0372	3.7611	5.8947
H13	3.2683	2.2088	1.0922	2.1902	3.2715	3.9067	4.2342	4.6925	4.2073	2.8950	2.3963	1.7645		2.7555	2.3916	4.1038	5.3034
H14	3.2832	3.3681	2.2017	1.0933	2.1082	4.1455	5.0842	4.2289	4.1064	3.9987	4.1504	2.3934	2.7555		1.7747	2.5160	5.0490
H15	2.7289	2.9296	2.1755	1.1045	2.1476	2.9510	3.7269	3.0311	3.7821	3.9111	3.3175	3.0372	2.3916	1.7747		2.4320	3.6714
H16	2.0635	3.2684	3.2562	2.0771	1.0120	2.6665	3.8611	2.3537	2.5314	3.8939	4.0214	3.7611	4.1038	2.5160	2.4320		3.2916
H17	3.2170	4.3521	4.9372	4.1954	3.6785	1.8771	2.2865	0.9663	3.6476	5.2142	4.2887	5.8947	5.3034	5.0490	3.6714	3.2916

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.614	C1	C2	H10	110.200
C1	C2	H11	110.400	C1	N5	C4	105.826
C1	N5	H16	112.457	C1	C6	O7	125.650
C1	C6	O8	111.610	C2	C1	N5	103.951
C2	C1	C6	111.301	C2	C1	H9	111.368
C2	C3	C4	104.308	C2	C3	H12	110.347
C2	C3	H13	112.467	C3	C2	H10	111.111
C3	C2	H11	113.022	C3	C4	N5	102.388
C3	C4	H14	112.957	C3	C4	H15	110.180
C4	C3	H12	109.870	C4	C3	H13	112.096
C4	N5	H16	113.177	N5	C1	C6	115.649
N5	C1	H9	109.961	N5	C4	H14	110.574
N5	C4	H15	113.099	C6	C1	H9	104.767
C6	O8	H17	107.270	O7	C6	O8	122.722
H10	C2	H11	107.509	H12	C3	H13	107.748
H14	C4	H15	107.697

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.207
2	C	-0.458
3	C	-0.431
4	C	-0.299
5	N	-0.531
6	C	0.434
7	O	-0.338
8	O	-0.521
9	H	0.256
10	H	0.236
11	H	0.252
12	H	0.229
13	H	0.225
14	H	0.222
15	H	0.198
16	H	0.327
17	H	0.405

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

	x	y	z	Total
	-0.018	-1.320	-0.492	1.409
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.857	5.991	-1.033
y	5.991	-49.484	2.684
z	-1.033	2.684	-47.347

Traceless
	x	y	z
x	2.558	5.991	-1.033
y	5.991	-2.881	2.684
z	-1.033	2.684	0.324

Polar
3z²-r²	0.648
x²-y²	3.626
xy	5.991
xz	-1.033
yz	2.684

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

	x	y	z
x	10.375	0.033	0.070
y	0.033	9.808	0.190
z	0.070	0.190	8.095

<r²> (average value of r²) Å²

<r²>	259.155
(<r²>)^1/2	16.098

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)