CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-398.800421
Energy at 298.15K	-398.813299
HF Energy	-398.800421
Nuclear repulsion energy	399.580935

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4085	3709	136.50
2	A	3794	3445	12.45
3	A	3293	2990	22.64
4	A	3254	2955	34.46
5	A	3241	2943	27.82
6	A	3235	2937	69.03
7	A	3207	2912	30.24
8	A	3194	2900	24.20
9	A	3103	2818	85.93
10	A	2015	1829	359.45
11	A	1636	1485	1.37
12	A	1616	1467	2.59
13	A	1596	1449	15.80
14	A	1584	1438	19.03
15	A	1508	1369	42.88
16	A	1492	1354	10.99
17	A	1450	1316	14.18
18	A	1441	1308	20.74
19	A	1428	1297	2.86
20	A	1380	1253	20.45
21	A	1349	1225	2.57
22	A	1327	1205	15.23
23	A	1313	1192	211.48
24	A	1294	1175	64.94
25	A	1246	1131	16.07
26	A	1199	1088	1.17
27	A	1151	1045	5.77
28	A	1067	969	5.72
29	A	1038	943	13.37
30	A	999	907	6.45
31	A	977	887	13.00
32	A	960	872	44.65
33	A	917	832	36.75
34	A	849	771	2.22
35	A	814	739	42.74
36	A	723	656	88.26
37	A	670	608	84.44
38	A	635	576	13.18
39	A	548	497	15.14
40	A	541	491	33.77
41	A	381	346	1.78
42	A	285	258	3.95
43	A	196	178	0.30
44	A	48	44	0.21
45	A	38	35	2.20

Unscaled Zero Point Vibrational Energy (zpe) 34055.9 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 30922.7 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/cc-pVDZ

A	B	C
0.12277	0.05704	0.04597

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.150	0.790
C2	0.921	1.250	0.322
C3	2.014	0.491	-0.467
C4	1.487	-0.944	-0.557
N5	0.715	-1.070	0.670
C6	-1.358	0.173	-0.001
O7	-1.892	1.148	-0.416
O8	-1.884	-1.040	-0.158
H9	-0.363	0.301	1.827
H10	1.348	1.763	1.184
H11	0.401	1.993	-0.279
H12	2.956	0.505	0.083
H13	2.197	0.925	-1.451
H14	2.283	-1.689	-0.590
H15	0.871	-1.071	-1.460
H16	0.138	-1.890	0.690
H17	-2.708	-0.938	-0.622

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5416	2.4429	2.3196	1.4468	1.5265	2.4152	2.3812	1.0934	2.1718	2.1772	3.1106	3.2684	3.2774	2.7215	2.0519	3.1985
C2	1.5416		1.5473	2.4303	2.3551	2.5416	2.9105	3.6534	2.1942	1.0894	1.0876	2.1801	2.2086	3.3653	2.9271	3.2573	4.3421
C3	2.4429	1.5473		1.5312	2.3274	3.4189	3.9613	4.1998	3.3093	2.1882	2.2119	1.0908	1.0908	2.2000	2.1755	3.2447	4.9362
C4	2.3196	2.4303	1.5312		1.4544	3.1064	3.9764	3.3962	3.2643	3.2212	3.1430	2.1597	2.1903	1.0906	1.1005	2.0661	4.1955
N5	1.4468	2.3551	2.3274	1.4544		2.5086	3.5910	2.7281	2.0936	2.9482	3.2213	2.8008	3.2672	2.1042	2.1350	1.0030	3.6611
C6	1.5265	2.5416	3.4189	3.1064	2.5086		1.1864	1.3316	2.0859	3.3545	2.5457	4.3274	3.9122	4.1313	2.9401	2.6405	1.8557
O7	2.4152	2.9105	3.9613	3.9764	3.5910	1.1864		2.2030	2.8443	3.6653	2.4475	4.9158	4.2237	5.0502	3.6942	3.8175	2.2495
O8	2.3812	3.6534	4.1998	3.3962	2.7281	1.3316	2.2030		2.8381	4.4836	3.7991	5.0864	4.7109	4.2393	3.0477	2.3517	0.9510
H9	1.0934	2.1942	3.3093	3.2643	2.0936	2.0859	2.8443	2.8381		2.3403	2.8069	3.7547	4.2060	4.0994	3.7699	2.5194	3.6107
H10	2.1718	1.0894	2.1882	3.2212	2.9482	3.3545	3.6653	4.4836	2.3403		1.7569	2.3200	2.8922	3.9925	3.9051	3.8799	5.1969
H11	2.1772	1.0876	2.2119	3.1430	3.2213	2.5457	2.4475	3.7991	2.8069	1.7569		2.9787	2.3957	4.1463	3.3172	4.0102	4.2865
H12	3.1106	2.1801	1.0908	2.1597	2.8008	4.3274	4.9158	5.0864	3.7547	2.3200	2.9787		1.7624	2.3914	3.0348	3.7474	5.8872
H13	3.2684	2.2086	1.0908	2.1903	3.2672	3.9122	4.2237	4.7109	4.2060	2.8922	2.3957	1.7624		2.7537	2.3969	4.0926	5.3123
H14	3.2774	3.3653	2.2000	1.0906	2.1042	4.1313	5.0502	4.2393	4.0994	3.9925	4.1463	2.3914	2.7537		1.7690	2.5056	5.0468
H15	2.7215	2.9271	2.1755	1.1005	2.1350	2.9401	3.6942	3.0477	3.7699	3.9051	3.3172	3.0348	2.3969	1.7690		2.4141	3.6782
H16	2.0519	3.2573	3.2447	2.0661	1.0030	2.6405	3.8175	2.3517	2.5194	3.8799	4.0102	3.7474	4.0926	2.5056	2.4141		3.2751
H17	3.1985	4.3421	4.9362	4.1955	3.6611	1.8557	2.2495	0.9510	3.6107	5.1969	4.2865	5.8872	5.3123	5.0468	3.6782	3.2751

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.531	C1	C2	H10	110.086
C1	C2	H11	110.623	C1	N5	C4	106.167
C1	N5	H16	112.502	C1	C6	O7	125.348
C1	C6	O8	112.665	C2	C1	N5	103.968
C2	C1	C6	111.866	C2	C1	H9	111.626
C2	C3	C4	104.265	C2	C3	H12	110.259
C2	C3	H13	112.538	C3	C2	H10	110.984
C3	C2	H11	113.006	C3	C4	N5	102.406
C3	C4	H14	113.020	C3	C4	H15	110.443
C4	C3	H12	109.773	C4	C3	H13	112.220
C4	N5	H16	113.161	N5	C1	C6	115.036
N5	C1	H9	110.229	N5	C4	H14	110.724
N5	C4	H15	112.626	C6	C1	H9	104.310
C6	O8	H17	107.605	O7	C6	O8	121.960
H10	C2	H11	107.617	H12	C3	H13	107.774
H14	C4	H15	107.672

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.030
2	C	-0.003
3	C	-0.043
4	C	0.103
5	N	-0.333
6	C	0.409
7	O	-0.360
8	O	-0.285
9	H	0.058
10	H	0.038
11	H	0.057
12	H	0.038
13	H	0.030
14	H	0.031
15	H	0.010
16	H	0.104
17	H	0.174

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

	x	y	z	Total
	0.181	-1.434	-0.301	1.476
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.128	5.899	-1.262
y	5.899	-50.233	2.881
z	-1.262	2.881	-47.437

Traceless
	x	y	z
x	2.707	5.899	-1.262
y	5.899	-3.451	2.881
z	-1.262	2.881	0.743

Polar
3z²-r²	1.487
x²-y²	4.105
xy	5.899
xz	-1.262
yz	2.881

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

	x	y	z
x	9.346	-0.018	-0.017
y	-0.018	8.940	0.131
z	-0.017	0.131	7.531

<r²> (average value of r²) Å²

<r²>	257.960
(<r²>)^1/2	16.061

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HF/cc-pVDZ

States and conformations

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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)