CCCBDB calculation results Page

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

Energy calculated at SVWN/TZVP

	hartrees
Energy at 0K	-399.207121
Energy at 298.15K	-399.219499
HF Energy	-399.207121
Nuclear repulsion energy	401.698884

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 SVWN/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3580	69.13
2	A	3468	3428	12.11
3	A	3070	3035	10.66
4	A	3053	3017	6.09
5	A	3026	2991	24.37
6	A	3017	2982	18.64
7	A	3004	2970	14.56
8	A	2957	2923	14.74
9	A	2839	2806	75.77
10	A	1803	1782	245.68
11	A	1451	1434	1.75
12	A	1436	1420	13.42
13	A	1417	1400	2.17
14	A	1399	1382	28.70
15	A	1330	1315	43.76
16	A	1317	1302	3.27
17	A	1282	1267	9.97
18	A	1270	1255	9.32
19	A	1262	1247	4.42
20	A	1212	1198	1.74
21	A	1199	1185	4.21
22	A	1183	1170	21.94
23	A	1160	1147	4.47
24	A	1133	1120	20.97
25	A	1120	1107	193.30
26	A	1071	1059	0.70
27	A	1063	1051	2.29
28	A	999	987	8.54
29	A	959	948	7.45
30	A	933	922	4.09
31	A	904	894	2.70
32	A	866	856	47.66
33	A	828	818	36.50
34	A	770	761	4.44
35	A	733	724	52.31
36	A	666	658	110.41
37	A	607	600	43.37
38	A	580	573	17.86
39	A	508	503	38.05
40	A	485	479	18.19
41	A	351	347	2.88
42	A	257	254	2.42
43	A	191	189	0.16
44	A	67	66	0.18
45	A	48	47	2.45

Unscaled Zero Point Vibrational Energy (zpe) 30955.6 cm^-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 30599.6 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 SVWN/TZVP

A	B	C
0.12089	0.05922	0.04760

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

Geometric Data calculated at SVWN/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.150	0.805
C2	0.899	1.244	0.322
C3	1.970	0.496	-0.482
C4	1.449	-0.928	-0.562
N5	0.720	-1.063	0.681
C6	-1.335	0.172	0.009
O7	-1.880	1.159	-0.410
O8	-1.817	-1.068	-0.168
H9	-0.351	0.308	1.854
H10	1.339	1.770	1.178
H11	0.344	1.978	-0.278
H12	2.930	0.514	0.049
H13	2.123	0.933	-1.478
H14	2.253	-1.675	-0.623
H15	0.801	-1.045	-1.458
H16	0.136	-1.899	0.722
H17	-2.657	-0.979	-0.660

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5245	2.4166	2.2948	1.4394	1.5149	2.4204	2.3595	1.1045	2.1636	2.1604	3.0922	3.2444	3.2641	2.6948	2.0583	3.1998
C2	1.5245		1.5339	2.4091	2.3417	2.4975	2.8751	3.6008	2.1881	1.0966	1.0981	2.1758	2.1986	3.3539	2.9010	3.2591	4.3074
C3	2.4166	1.5339		1.5187	2.3120	3.3564	3.9073	4.1096	3.2989	2.1857	2.2091	1.0980	1.0976	2.1941	2.1664	3.2481	4.8596
C4	2.2948	2.4091	1.5187		1.4474	3.0471	3.9324	3.2932	3.2575	3.2126	3.1222	2.1560	2.1802	1.0992	1.1115	2.0775	4.1075
N5	1.4394	2.3417	2.3120	1.4474		2.4891	3.5895	2.6751	2.0989	2.9419	3.2104	2.7878	3.2569	2.1037	2.1396	1.0207	3.6340
C6	1.5149	2.4975	3.3564	3.0471	2.4891		1.2032	1.3422	2.0956	3.3269	2.4829	4.2789	3.8396	4.0844	2.8616	2.6376	1.8764
O7	2.4204	2.8751	3.9073	3.9324	3.5895	1.2032		2.2413	2.8612	3.6407	2.3742	4.8753	4.1492	5.0162	3.6251	3.8333	2.2889
O8	2.3595	3.6008	4.1096	3.2932	2.6751	1.3422	2.2413		2.8517	4.4527	3.7371	5.0091	4.6091	4.1407	2.9186	2.3010	0.9775
H9	1.1045	2.1881	3.2989	3.2575	2.0989	2.0956	2.8612	2.8517		2.3345	2.7960	3.7511	4.1969	4.1055	3.7586	2.5284	3.6464
H10	2.1636	1.0966	2.1857	3.2126	2.9419	3.3269	3.6407	4.4527	2.3345		1.7751	2.3205	2.8931	3.9933	3.8934	3.8879	5.1868
H11	2.1604	1.0981	2.2091	3.1222	3.2104	2.4829	2.3742	3.7371	2.7960	1.7751		2.9897	2.3868	4.1362	3.2771	4.0092	4.2310
H12	3.0922	2.1758	1.0980	2.1560	2.7878	4.2789	4.8753	5.0091	3.7511	2.3205	2.9897		1.7775	2.3878	3.0392	3.7530	5.8269
H13	3.2444	2.1986	1.0976	2.1802	3.2569	3.8396	4.1492	4.6091	4.1969	2.8931	2.3868	1.7775		2.7469	2.3787	4.0991	5.2124
H14	3.2641	3.3539	2.1941	1.0992	2.1037	4.0844	5.0162	4.1407	4.1055	3.9933	4.1362	2.3878	2.7469		1.7899	2.5185	4.9595
H15	2.6948	2.9010	2.1664	1.1115	2.1396	2.8616	3.6251	2.9186	3.7586	3.8934	3.2771	3.0392	2.3787	1.7899		2.4331	3.5490
H16	2.0583	3.2591	3.2481	2.0775	1.0207	2.6376	3.8333	2.3010	2.5284	3.8879	4.0092	3.7530	4.0991	2.5185	2.4331		3.2486
H17	3.1998	4.3074	4.8596	4.1075	3.6340	1.8764	2.2889	0.9775	3.6464	5.1868	4.2310	5.8269	5.2124	4.9595	3.5490	3.2486

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.397	C1	C2	H10	110.201
C1	C2	H11	109.863	C1	N5	C4	105.298
C1	N5	H16	112.466	C1	C6	O7	125.475
C1	C6	O8	111.198	C2	C1	N5	104.344
C2	C1	C6	110.510	C2	C1	H9	111.672
C2	C3	C4	104.223	C2	C3	H12	110.426
C2	C3	H13	112.273	C3	C2	H10	111.295
C3	C2	H11	113.100	C3	C4	N5	102.399
C3	C4	H14	112.905	C3	C4	H15	109.941
C4	C3	H12	109.920	C4	C3	H13	111.876
C4	N5	H16	113.525	N5	C1	C6	114.789
N5	C1	H9	110.505	N5	C4	H14	110.657
N5	C4	H15	112.819	C6	C1	H9	105.185
C6	O8	H17	106.923	O7	C6	O8	123.323
H10	C2	H11	107.962	H12	C3	H13	108.105
H14	C4	H15	108.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.199
2	C	-0.407
3	C	-0.316
4	C	-0.291
5	N	-0.299
6	C	0.125
7	O	-0.256
8	O	-0.259
9	H	0.247
10	H	0.193
11	H	0.215
12	H	0.179
13	H	0.173
14	H	0.184
15	H	0.157
16	H	0.250
17	H	0.303

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

	x	y	z	Total
	0.048	-1.434	-0.382	1.485
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.009	6.137	-1.230
y	6.137	-50.049	2.709
z	-1.230	2.709	-48.147

Traceless
	x	y	z
x	2.089	6.137	-1.230
y	6.137	-2.471	2.709
z	-1.230	2.709	0.382

Polar
3z²-r²	0.764
x²-y²	3.040
xy	6.137
xz	-1.230
yz	2.709

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

	x	y	z
x	11.526	0.037	0.167
y	0.037	10.881	0.198
z	0.167	0.198	9.314

<r²> (average value of r²) Å²

<r²>	252.364
(<r²>)^1/2	15.886

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: SVWN/TZVP

States and conformations

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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: SVWN/TZVP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)