CCCBDB calculation results Page

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

Energy calculated at SVWN/6-311G**

	hartrees
Energy at 0K	-399.172234
Energy at 298.15K	-399.184655
HF Energy	-399.172234
Nuclear repulsion energy	402.156570

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3636	3599	67.44
2	A	3464	3428	10.92
3	A	3066	3034	12.84
4	A	3049	3017	5.85
5	A	3020	2989	25.77
6	A	3013	2981	21.18
7	A	3001	2969	13.16
8	A	2957	2926	14.19
9	A	2835	2805	78.08
10	A	1818	1799	230.03
11	A	1448	1433	2.30
12	A	1433	1418	13.92
13	A	1412	1397	3.10
14	A	1396	1382	27.97
15	A	1335	1321	38.72
16	A	1313	1299	4.59
17	A	1279	1266	8.68
18	A	1264	1251	6.34
19	A	1255	1242	4.59
20	A	1208	1195	2.04
21	A	1198	1185	4.77
22	A	1182	1169	20.94
23	A	1157	1145	13.07
24	A	1131	1119	116.84
25	A	1124	1113	91.42
26	A	1067	1056	0.78
27	A	1059	1048	1.34
28	A	999	988	8.25
29	A	958	948	6.02
30	A	931	921	3.98
31	A	903	893	3.28
32	A	871	862	59.78
33	A	830	821	30.54
34	A	770	762	5.75
35	A	738	730	49.20
36	A	677	670	110.78
37	A	608	601	38.95
38	A	581	575	14.97
39	A	511	506	38.85
40	A	487	482	17.47
41	A	355	351	2.41
42	A	260	257	2.81
43	A	194	192	0.18
44	A	73	72	0.10
45	A	53	52	2.13

Unscaled Zero Point Vibrational Energy (zpe) 30957.8 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 30635.8 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/6-311G**

A	B	C
0.12025	0.05972	0.04802

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

Geometric Data calculated at SVWN/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.153	0.811
C2	0.897	1.247	0.321
C3	1.962	0.496	-0.489
C4	1.437	-0.929	-0.563
N5	0.719	-1.060	0.688
C6	-1.333	0.172	0.013
O7	-1.879	1.156	-0.412
O8	-1.799	-1.072	-0.169
H9	-0.349	0.314	1.862
H10	1.341	1.777	1.174
H11	0.335	1.978	-0.277
H12	2.927	0.512	0.038
H13	2.110	0.930	-1.487
H14	2.240	-1.678	-0.630
H15	0.782	-1.044	-1.455
H16	0.128	-1.892	0.727
H17	-2.632	-0.981	-0.669

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5247	2.4164	2.2931	1.4397	1.5146	2.4212	2.3528	1.1053	2.1657	2.1588	3.0925	3.2452	3.2644	2.6933	2.0541	3.1884
C2	1.5247		1.5351	2.4104	2.3429	2.4943	2.8723	3.5896	2.1900	1.0976	1.0989	2.1777	2.2003	3.3569	2.9015	3.2572	4.2890
C3	2.4164	1.5351		1.5203	2.3127	3.3490	3.8985	4.0873	3.3016	2.1883	2.2115	1.0989	1.0986	2.1962	2.1678	3.2471	4.8293
C4	2.2931	2.4104	1.5203		1.4479	3.0359	3.9199	3.2626	3.2581	3.2164	3.1223	2.1585	2.1824	1.1002	1.1127	2.0751	4.0708
N5	1.4397	2.3429	2.3127	1.4479		2.4869	3.5876	2.6597	2.0996	2.9443	3.2110	2.7872	3.2593	2.1051	2.1436	1.0214	3.6165
C6	1.5146	2.4943	3.3490	3.0359	2.4869		1.2029	1.3413	2.0988	3.3277	2.4760	4.2735	3.8314	4.0746	2.8472	2.6273	1.8660
O7	2.4212	2.8723	3.8985	3.9199	3.5876	1.2029		2.2431	2.8669	3.6430	2.3661	4.8697	4.1375	5.0045	3.6066	3.8228	2.2799
O8	2.3528	3.5896	4.0873	3.2626	2.6597	1.3413	2.2431		2.8543	4.4474	3.7247	4.9885	4.5853	4.1095	2.8831	2.2771	0.9763
H9	1.1053	2.1900	3.3016	3.2581	2.0996	2.0988	2.8669	2.8543		2.3389	2.7952	3.7549	4.2000	4.1089	3.7583	2.5258	3.6458
H10	2.1657	1.0976	2.1883	3.2164	2.9443	3.3277	3.6430	4.4474	2.3389		1.7769	2.3241	2.8955	3.9997	3.8960	3.8895	5.1756
H11	2.1588	1.0989	2.2115	3.1223	3.2110	2.4760	2.3661	3.7247	2.7952	1.7769		2.9941	2.3900	4.1381	3.2746	4.0038	4.2091
H12	3.0925	2.1777	1.0989	2.1585	2.7872	4.2735	4.8697	4.9885	3.7549	2.3241	2.9941		1.7792	2.3913	3.0420	3.7538	5.7993
H13	3.2452	2.2003	1.0986	2.1824	3.2593	3.8314	4.1375	4.5853	4.2000	2.8955	2.3900	1.7792		2.7485	2.3799	4.0981	5.1778
H14	3.2644	3.3569	2.1962	1.1002	2.1051	4.0746	5.0045	4.1095	4.1089	3.9997	4.1381	2.3913	2.7485		1.7911	2.5198	4.9217
H15	2.6933	2.9015	2.1678	1.1127	2.1436	2.8472	3.6066	2.8831	3.7583	3.8960	3.2746	3.0420	2.3799	1.7911		2.4308	3.5038
H16	2.0541	3.2572	3.2471	2.0751	1.0214	2.6273	3.8228	2.2771	2.5258	3.8895	4.0038	3.7538	4.0981	2.5198	2.4308		3.2244
H17	3.1884	4.2890	4.8293	4.0708	3.6165	1.8660	2.2799	0.9763	3.6458	5.1756	4.2091	5.7993	5.1778	4.9217	3.5038	3.2244

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.319	C1	C2	H10	110.296
C1	C2	H11	109.677	C1	N5	C4	105.142
C1	N5	H16	112.032	C1	C6	O7	125.606
C1	C6	O8	110.802	C2	C1	N5	104.400
C2	C1	C6	110.308	C2	C1	H9	111.765
C2	C3	C4	104.164	C2	C3	H12	110.444
C2	C3	H13	112.269	C3	C2	H10	111.364
C3	C2	H11	113.161	C3	C4	N5	102.341
C3	C4	H14	112.894	C3	C4	H15	109.862
C4	C3	H12	109.948	C4	C3	H13	111.876
C4	N5	H16	113.223	N5	C1	C6	114.638
N5	C1	H9	110.489	N5	C4	H14	110.665
N5	C4	H15	113.031	C6	C1	H9	105.400
C6	O8	H17	106.184	O7	C6	O8	123.592
H10	C2	H11	107.997	H12	C3	H13	108.123
H14	C4	H15	108.067

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.220
2	C	-0.293
3	C	-0.296
4	C	-0.202
5	N	-0.349
6	C	0.290
7	O	-0.287
8	O	-0.297
9	H	0.201
10	H	0.168
11	H	0.180
12	H	0.164
13	H	0.160
14	H	0.160
15	H	0.135
16	H	0.219
17	H	0.265

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

	x	y	z	Total
	-0.124	-1.408	-0.363	1.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.507	5.819	-1.038
y	5.819	-49.591	2.587
z	-1.038	2.587	-47.589

Traceless
	x	y	z
x	2.083	5.819	-1.038
y	5.819	-2.543	2.587
z	-1.038	2.587	0.461

Polar
3z²-r²	0.922
x²-y²	3.084
xy	5.819
xz	-1.038
yz	2.587

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

	x	y	z
x	10.855	0.135	0.137
y	0.135	10.232	0.243
z	0.137	0.243	8.667

<r²> (average value of r²) Å²

<r²>	250.700
(<r²>)^1/2	15.834

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: SVWN/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: SVWN/6-311G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)