CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-401.037112
Energy at 298.15K	-401.049578
HF Energy	-401.037112
Nuclear repulsion energy	397.460175

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3733	3603	69.20
2	A	3551	3426	6.80
3	A	3148	3038	16.79
4	A	3124	3015	12.10
5	A	3097	2988	23.58
6	A	3090	2982	50.45
7	A	3072	2964	15.83
8	A	3032	2926	21.07
9	A	2939	2836	79.50
10	A	1846	1782	246.22
11	A	1498	1445	0.77
12	A	1479	1428	5.90
13	A	1459	1408	1.54
14	A	1444	1394	20.63
15	A	1371	1323	31.95
16	A	1359	1311	6.68
17	A	1324	1278	11.71
18	A	1314	1268	9.75
19	A	1301	1255	1.88
20	A	1249	1205	7.49
21	A	1235	1192	2.67
22	A	1212	1170	16.38
23	A	1193	1152	14.72
24	A	1172	1131	199.74
25	A	1156	1116	33.98
26	A	1100	1062	1.56
27	A	1082	1044	4.10
28	A	1008	972	4.12
29	A	972	938	6.98
30	A	939	906	3.91
31	A	923	891	2.49
32	A	895	863	55.77
33	A	845	815	26.32
34	A	786	759	3.18
35	A	748	722	37.32
36	A	676	652	91.96
37	A	624	602	47.58
38	A	590	569	13.41
39	A	510	492	31.99
40	A	495	478	14.13
41	A	350	338	2.13
42	A	260	251	3.12
43	A	187	181	0.18
44	A	62	60	0.29
45	A	44	42	1.70

Unscaled Zero Point Vibrational Energy (zpe) 31747.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 30636.0 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/cc-pVDZ

A	B	C
0.12068	0.05693	0.04575

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.145	0.797
C2	0.909	1.255	0.324
C3	2.005	0.508	-0.475
C4	1.492	-0.934	-0.563
N5	0.736	-1.072	0.677
C6	-1.363	0.170	0.004
O7	-1.914	1.161	-0.410
O8	-1.862	-1.073	-0.165
H9	-0.357	0.295	1.848
H10	1.338	1.780	1.189
H11	0.363	1.993	-0.278
H12	2.959	0.533	0.071
H13	2.173	0.947	-1.469
H14	2.304	-1.677	-0.606
H15	0.868	-1.064	-1.474
H16	0.155	-1.907	0.699
H17	-2.699	-0.965	-0.645

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5412	2.4437	2.3219	1.4529	1.5345	2.4421	2.3855	1.1050	2.1802	2.1782	3.1204	3.2740	3.2901	2.7319	2.0638	3.2142
C2	1.5412		1.5483	2.4329	2.3593	2.5381	2.9177	3.6514	2.2007	1.0985	1.0980	2.1888	2.2153	3.3772	2.9348	3.2715	4.3459
C3	2.4437	1.5483		1.5332	2.3308	3.4183	3.9727	4.1886	3.3192	2.1976	2.2222	1.0999	1.0996	2.2092	2.1821	3.2602	4.9322
C4	2.3219	2.4329	1.5332		1.4590	3.1130	4.0014	3.3803	3.2775	3.2339	3.1505	2.1700	2.1963	1.1009	1.1120	2.0797	4.1922
N5	1.4529	2.3593	2.3308	1.4590		2.5299	3.6314	2.7309	2.1056	2.9588	3.2319	2.8088	3.2780	2.1142	2.1557	1.0173	3.6824
C6	1.5345	2.5381	3.4183	3.1130	2.5299		1.2072	1.3492	2.1047	3.3603	2.5270	4.3384	3.9082	4.1503	2.9470	2.6646	1.8693
O7	2.4421	2.9177	3.9727	4.0014	3.6314	1.2072		2.2478	2.8760	3.6754	2.4278	4.9367	4.2265	5.0869	3.7177	3.8629	2.2793
O8	2.3855	3.6514	4.1886	3.3803	2.7309	1.3492	2.2478		2.8616	4.4952	3.7901	5.0874	4.6965	4.2321	3.0279	2.3476	0.9711
H9	1.1050	2.2007	3.3192	3.2775	2.1056	2.1047	2.8760	2.8616		2.3472	2.8143	3.7702	4.2218	4.1217	3.7929	2.5360	3.6457
H10	2.1802	1.0985	2.1976	3.2339	2.9588	3.3603	3.6754	4.4952	2.3472		1.7736	2.3313	2.9074	4.0127	3.9241	3.9023	5.2150
H11	2.1782	1.0980	2.2222	3.1505	3.2319	2.5270	2.4278	3.7901	2.8143	1.7736		2.9988	2.4054	4.1644	3.3216	4.0259	4.2742
H12	3.1204	2.1888	1.0999	2.1700	2.8088	4.3384	4.9367	5.0874	3.7702	2.3313	2.9988		1.7775	2.4027	3.0514	3.7700	5.8975
H13	3.2740	2.2153	1.0996	2.1963	3.2780	3.9082	4.2265	4.6965	4.2218	2.9074	2.4054	1.7775		2.7655	2.3971	4.1127	5.2984
H14	3.2901	3.3772	2.2092	1.1009	2.1142	4.1503	5.0869	4.2321	4.1217	4.0127	4.1644	2.4027	2.7655		1.7862	2.5240	5.0534
H15	2.7319	2.9348	2.1821	1.1120	2.1557	2.9470	3.7177	3.0279	3.7929	3.9241	3.3216	3.0514	2.3971	1.7862		2.4377	3.6640
H16	2.0638	3.2715	3.2602	2.0797	1.0173	2.6646	3.8629	2.3476	2.5360	3.9023	4.0259	3.7700	4.1127	2.5240	2.4377		3.2926
H17	3.2142	4.3459	4.9322	4.1922	3.6824	1.8693	2.2793	0.9711	3.6457	5.2150	4.2742	5.8975	5.2984	5.0534	3.6640	3.2926

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.550	C1	C2	H10	110.235
C1	C2	H11	110.112	C1	N5	C4	105.762
C1	N5	H16	112.123	C1	C6	O7	125.507
C1	C6	O8	111.467	C2	C1	N5	103.958
C2	C1	C6	111.216	C2	C1	H9	111.473
C2	C3	C4	104.281	C2	C3	H12	110.334
C2	C3	H13	112.469	C3	C2	H10	111.121
C3	C2	H11	113.126	C3	C4	N5	102.301
C3	C4	H14	112.975	C3	C4	H15	110.137
C4	C3	H12	109.902	C4	C3	H13	112.016
C4	N5	H16	113.037	N5	C1	C6	115.711
N5	C1	H9	110.063	N5	C4	H14	110.582
N5	C4	H15	113.268	C6	C1	H9	104.589
C6	O8	H17	106.195	O7	C6	O8	123.016
H10	C2	H11	107.697	H12	C3	H13	107.833
H14	C4	H15	107.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	C	-0.012
3	C	-0.052
4	C	0.026
5	N	-0.206
6	C	0.216
7	O	-0.250
8	O	-0.188
9	H	0.056
10	H	0.041
11	H	0.052
12	H	0.044
13	H	0.033
14	H	0.035
15	H	0.020
16	H	0.095
17	H	0.162

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

	x	y	z	Total
	0.026	-1.358	-0.351	1.403
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.578	5.661	-0.920
y	5.661	-48.955	2.467
z	-0.920	2.467	-46.915

Traceless
	x	y	z
x	2.357	5.661	-0.920
y	5.661	-2.709	2.467
z	-0.920	2.467	0.352

Polar
3z²-r²	0.704
x²-y²	3.378
xy	5.661
xz	-0.920
yz	2.467

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

	x	y	z
x	10.257	0.068	0.057
y	0.068	9.634	0.216
z	0.057	0.216	8.017

<r²> (average value of r²) Å²

<r²>	258.724
(<r²>)^1/2	16.085

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)