CCCBDB calculation results Page

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

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-395.520977
Energy at 298.15K	-395.532540
HF Energy	-395.520977
Nuclear repulsion energy	386.642706

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3554	3247	19.49
2	A	3409	3114	1.50
3	A	3406	3111	2.32
4	A	3396	3103	0.41
5	A	3347	3058	4.74
6	A	3295	3010	1.96
7	A	3283	3000	2.22
8	A	3263	2982	2.10
9	A	3206	2929	14.83
10	A	1829	1671	49.70
11	A	1634	1493	1.91
12	A	1623	1483	2.63
13	A	1613	1474	1.05
14	A	1495	1366	3.96
15	A	1433	1309	12.03
16	A	1412	1290	3.11
17	A	1400	1279	14.18
18	A	1386	1267	1.36
19	A	1347	1230	5.21
20	A	1320	1206	4.44
21	A	1308	1195	3.86
22	A	1269	1160	4.86
23	A	1220	1115	6.61
24	A	1191	1088	6.78
25	A	1146	1047	72.37
26	A	1138	1040	31.83
27	A	1123	1026	15.45
28	A	1074	981	11.94
29	A	995	909	3.46
30	A	967	884	6.29
31	A	962	879	0.60
32	A	911	832	16.25
33	A	845	772	3.67
34	A	779	712	2.40
35	A	719	657	8.38
36	A	641	585	44.29
37	A	606	554	30.90
38	A	557	509	19.65
39	A	488	446	7.12
40	A	430	393	21.24
41	A	291	266	5.35
42	A	212	194	1.83
43	A	158	144	0.55
44	A	69	63	0.43
45	A	44	40	0.45

Unscaled Zero Point Vibrational Energy (zpe) 32897.4 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 30055.1 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 PBEPBE/STO-3G

A	B	C
0.11065	0.05491	0.04448

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.139	0.816
C2	0.928	1.268	0.349
C3	2.042	0.530	-0.473
C4	1.537	-0.937	-0.587
N5	0.755	-1.101	0.667
C6	-1.397	0.180	-0.005
O7	-1.969	1.203	-0.426
O8	-1.897	-1.114	-0.151
H9	-0.348	0.271	1.878
H10	1.361	1.779	1.223
H11	0.386	2.020	-0.247
H12	2.998	0.556	0.075
H13	2.206	0.989	-1.462
H14	2.358	-1.678	-0.636
H15	0.922	-1.055	-1.510
H16	0.162	-1.961	0.673
H17	-2.775	-1.001	-0.643

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5637	2.4856	2.3742	1.4837	1.5797	2.5239	2.4347	1.1120	2.2003	2.2042	3.1615	3.3146	3.3453	2.7883	2.1148	3.2964
C2	1.5637		1.5682	2.4720	2.3960	2.5912	3.0003	3.7296	2.2271	1.1013	1.1025	2.2053	2.2336	3.4191	2.9757	3.3342	4.4547
C3	2.4856	1.5682		1.5563	2.3697	3.4878	4.0673	4.2808	3.3624	2.2136	2.2389	1.1018	1.1021	2.2364	2.2013	3.3245	5.0570
C4	2.3742	2.4720	1.5563		1.4873	3.1930	4.1113	3.4667	3.3307	3.2694	3.1921	2.1912	2.2184	1.1063	1.1158	2.1276	4.3130
N5	1.4837	2.3960	2.3697	1.4873		2.5925	3.7316	2.7760	2.1368	2.9949	3.2730	2.8504	3.3169	2.1449	2.1844	1.0448	3.7669
C6	1.5797	2.5912	3.4878	3.1930	2.5925		1.2460	1.3954	2.1566	3.4162	2.5739	4.4110	3.9695	4.2363	3.0278	2.7337	1.9237
O7	2.5239	3.0003	4.0673	4.1113	3.7316	1.2460		2.3346	2.9672	3.7609	2.4997	5.0338	4.3072	5.2026	3.8252	3.9703	2.3560
O8	2.4347	3.7296	4.2808	3.4667	2.7760	1.3954	2.3346		2.9047	4.5694	3.8795	5.1771	4.7935	4.3198	3.1300	2.3748	1.0125
H9	1.1120	2.2271	3.3624	3.3307	2.1368	2.1566	2.9672	2.9047		2.3715	2.8484	3.8116	4.2652	4.1764	3.8540	2.5877	3.7232
H10	2.2003	1.1013	2.2136	3.2694	2.9949	3.4162	3.7609	4.5694	2.3715		1.7804	2.3438	2.9236	4.0497	3.9624	3.9659	5.3214
H11	2.2042	1.1025	2.2389	3.1921	3.2730	2.5739	2.4997	3.8795	2.8484	1.7804		3.0112	2.4192	4.2089	3.3680	4.0925	4.3903
H12	3.1615	2.2053	1.1018	2.1912	2.8504	4.4110	5.0338	5.1771	3.8116	2.3438	3.0112		1.7814	2.4298	3.0690	3.8383	6.0217
H13	3.3146	2.2336	1.1021	2.2184	3.3169	3.9695	4.3072	4.7935	4.2652	2.9236	2.4192	1.7814		2.7953	2.4146	4.1754	5.4255
H14	3.3453	3.4191	2.2364	1.1063	2.1449	4.2363	5.2026	4.3198	4.1764	4.0497	4.2089	2.4298	2.7953		1.7930	2.5719	5.1774
H15	2.7883	2.9757	2.2013	1.1158	2.1844	3.0278	3.8252	3.1300	3.8540	3.9624	3.3680	3.0690	2.4146	1.7930		2.4828	3.7972
H16	2.1148	3.3342	3.3245	2.1276	1.0448	2.7337	3.9703	2.3748	2.5877	3.9659	4.0925	3.8383	4.1754	2.5719	2.4828		3.3592
H17	3.2964	4.4547	5.0570	4.3130	3.7669	1.9237	2.3560	1.0125	3.7232	5.3214	4.3903	6.0217	5.4255	5.1774	3.7972	3.3592

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.056	C1	C2	H10	110.097
C1	C2	H11	110.333	C1	N5	C4	106.091
C1	N5	H16	112.358	C1	C6	O7	126.143
C1	C6	O8	109.690	C2	C1	N5	103.643
C2	C1	C6	111.045	C2	C1	H9	111.574
C2	C3	C4	104.588	C2	C3	H12	110.148
C2	C3	H13	112.365	C3	C2	H10	110.820
C3	C2	H11	112.760	C3	C4	N5	102.236
C3	C4	H14	113.187	C3	C4	H15	109.842
C4	C3	H12	109.870	C4	C3	H13	111.997
C4	N5	H16	113.166	N5	C1	C6	115.585
N5	C1	H9	109.990	N5	C4	H14	110.720
N5	C4	H15	113.334	C6	C1	H9	105.164
C6	O8	H17	104.938	O7	C6	O8	124.124
H10	C2	H11	107.778	H12	C3	H13	107.863
H14	C4	H15	107.588

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.023
2	C	-0.149
3	C	-0.145
4	C	-0.087
5	N	-0.283
6	C	0.153
7	O	-0.197
8	O	-0.197
9	H	0.090
10	H	0.083
11	H	0.086
12	H	0.083
13	H	0.079
14	H	0.082
15	H	0.064
16	H	0.160
17	H	0.199

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

	x	y	z	Total
	-0.848	-0.322	-1.030	1.372
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.789	4.177	-0.673
y	4.177	-46.710	3.604
z	-0.673	3.604	-43.759

Traceless
	x	y	z
x	4.445	4.177	-0.673
y	4.177	-4.436	3.604
z	-0.673	3.604	-0.009

Polar
3z²-r²	-0.018
x²-y²	5.921
xy	4.177
xz	-0.673
yz	3.604

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

	x	y	z
x	6.324	0.165	0.346
y	0.165	5.674	0.046
z	0.346	0.046	4.379

<r²> (average value of r²) Å²

<r²>	265.793
(<r²>)^1/2	16.303

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBEPBE/STO-3G

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: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)