CCCBDB calculation results Page

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

Energy calculated at M06-2X/STO-3G

	hartrees
Energy at 0K	-395.979411
Energy at 298.15K	-395.991400
HF Energy	-395.979411
Nuclear repulsion energy	392.016393

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 M06-2X/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3864	8.97
2	A	3643	3643	0.84
3	A	3552	3552	0.06
4	A	3544	3544	0.54
5	A	3506	3506	2.28
6	A	3438	3438	0.40
7	A	3431	3431	0.17
8	A	3422	3422	1.01
9	A	3370	3370	7.32
10	A	1971	1971	63.80
11	A	1698	1698	2.17
12	A	1686	1686	1.98
13	A	1672	1672	0.55
14	A	1576	1576	4.40
15	A	1523	1523	9.67
16	A	1507	1507	13.43
17	A	1473	1473	7.34
18	A	1456	1456	0.55
19	A	1414	1414	4.92
20	A	1391	1391	10.97
21	A	1363	1363	3.35
22	A	1336	1336	4.15
23	A	1277	1277	4.09
24	A	1263	1263	129.06
25	A	1240	1240	12.14
26	A	1203	1203	5.00
27	A	1176	1176	0.58
28	A	1113	1113	14.79
29	A	1048	1048	1.68
30	A	1011	1011	2.96
31	A	1004	1004	1.28
32	A	980	980	32.18
33	A	889	889	2.99
34	A	830	830	2.13
35	A	772	772	11.99
36	A	655	655	20.85
37	A	628	628	70.09
38	A	598	598	25.20
39	A	526	526	11.07
40	A	464	464	20.88
41	A	326	326	3.82
42	A	227	227	1.92
43	A	170	170	0.72
44	A	77	77	0.46
45	A	57	57	0.43

Unscaled Zero Point Vibrational Energy (zpe) 34684.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34684.1 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 M06-2X/STO-3G

A	B	C
0.11303	0.05670	0.04598

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

Geometric Data calculated at M06-2X/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.043	0.145	0.828
C2	0.933	1.263	0.352
C3	2.028	0.520	-0.480
C4	1.511	-0.941	-0.592
N5	0.742	-1.103	0.670
C6	-1.386	0.187	0.002
O7	-1.947	1.204	-0.435
O8	-1.883	-1.108	-0.149
H9	-0.334	0.282	1.889
H10	1.377	1.772	1.218
H11	0.391	2.013	-0.241
H12	2.987	0.539	0.054
H13	2.180	0.977	-1.467
H14	2.324	-1.684	-0.654
H15	0.884	-1.047	-1.501
H16	0.131	-1.955	0.672
H17	-2.754	-0.991	-0.656

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5591	2.4785	2.3690	1.4825	1.5774	2.5188	2.4315	1.1079	2.1941	2.1957	3.1517	3.3016	3.3383	2.7756	2.1129	3.2925
C2	1.5591		1.5632	2.4668	2.3954	2.5810	2.9871	3.7162	2.2203	1.0972	1.0993	2.1977	2.2235	3.4108	2.9619	3.3322	4.4376
C3	2.4785	1.5632		1.5542	2.3696	3.4641	4.0344	4.2499	3.3536	2.2072	2.2286	1.0974	1.0978	2.2311	2.1927	3.3247	5.0181
C4	2.3690	2.4668	1.5542		1.4873	3.1651	4.0732	3.4273	3.3244	3.2636	3.1789	2.1870	2.2119	1.1027	1.1097	2.1283	4.2658
N5	1.4825	2.3954	2.3696	1.4873		2.5761	3.7116	2.7495	2.1347	2.9945	3.2654	2.8487	3.3112	2.1437	2.1767	1.0481	3.7400
C6	1.5774	2.5810	3.4641	3.1651	2.5761		1.2415	1.3955	2.1626	3.4094	2.5594	4.3870	3.9365	4.2061	2.9883	2.7086	1.9208
O7	2.5188	2.9871	4.0344	4.0732	3.7116	1.2415		2.3313	2.9756	3.7556	2.4817	5.0028	4.2605	5.1608	3.7708	3.9402	2.3489
O8	2.4315	3.7162	4.2499	3.4273	2.7495	1.3955	2.3313		2.9129	4.5597	3.8630	5.1447	4.7534	4.2759	3.0800	2.3338	1.0143
H9	1.1079	2.2203	3.3536	3.3244	2.1347	2.1626	2.9756	2.9129		2.3659	2.8387	3.8021	4.2497	4.1703	3.8386	2.5882	3.7350
H10	2.1941	1.0972	2.2072	3.2636	2.9945	3.4094	3.7556	4.5597	2.3659		1.7771	2.3377	2.9121	4.0425	3.9467	3.9672	5.3107
H11	2.1957	1.0993	2.2286	3.1789	3.2654	2.5594	2.4817	3.8630	2.8387	1.7771		3.0000	2.4033	4.1924	3.3454	4.0798	4.3683
H12	3.1517	2.1977	1.0974	2.1870	2.8487	4.3870	5.0028	5.1447	3.8021	2.3377	3.0000		1.7766	2.4252	3.0584	3.8410	5.9828
H13	3.3016	2.2235	1.0978	2.2119	3.3112	3.9365	4.2605	4.7534	4.2497	2.9121	2.4033	1.7766		2.7865	2.4038	4.1676	5.3732
H14	3.3383	3.4108	2.2311	1.1027	2.1437	4.2061	5.1608	4.2759	4.1703	4.0425	4.1924	2.4252	2.7865		1.7880	2.5766	5.1245
H15	2.7756	2.9619	2.1927	1.1097	2.1767	2.9883	3.7708	3.0800	3.8386	3.9467	3.3454	3.0584	2.4038	1.7880		2.4721	3.7346
H16	2.1129	3.3322	3.3247	2.1283	1.0481	2.7086	3.9402	2.3338	2.5882	3.9672	4.0798	3.8410	4.1676	2.5766	2.4721		3.3187
H17	3.2925	4.4376	5.0181	4.2658	3.7400	1.9208	2.3489	1.0143	3.7350	5.3107	4.3683	5.9828	5.3732	5.1245	3.7346	3.3187

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.084	C1	C2	H10	110.169
C1	C2	H11	110.167	C1	N5	C4	105.821
C1	N5	H16	112.079	C1	C6	O7	126.225
C1	C6	O8	109.593	C2	C1	N5	103.883
C2	C1	C6	110.744	C2	C1	H9	111.595
C2	C3	C4	104.613	C2	C3	H12	110.157
C2	C3	H13	112.174	C3	C2	H10	110.911
C3	C2	H11	112.489	C3	C4	N5	102.327
C3	C4	H14	113.122	C3	C4	H15	109.664
C4	C3	H12	109.940	C4	C3	H13	111.885
C4	N5	H16	113.017	N5	C1	C6	114.643
N5	C1	H9	110.151	N5	C4	H14	110.851
N5	C4	H15	113.084	C6	C1	H9	105.958
C6	O8	H17	104.598	O7	C6	O8	124.168
H10	C2	H11	108.018	H12	C3	H13	108.058
H14	C4	H15	107.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.006
2	C	-0.133
3	C	-0.129
4	C	-0.061
5	N	-0.310
6	C	0.222
7	O	-0.228
8	O	-0.252
9	H	0.086
10	H	0.077
11	H	0.081
12	H	0.076
13	H	0.072
14	H	0.077
15	H	0.056
16	H	0.166
17	H	0.207

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

	x	y	z	Total
	-0.739	-0.240	-0.978	1.249
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.398	3.876	-0.884
y	3.876	-47.213	3.665
z	-0.884	3.665	-43.984

Traceless
	x	y	z
x	4.200	3.876	-0.884
y	3.876	-4.522	3.665
z	-0.884	3.665	0.322

Polar
3z²-r²	0.643
x²-y²	5.815
xy	3.876
xz	-0.884
yz	3.665

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

	x	y	z
x	5.809	0.173	0.294
y	0.173	5.416	0.032
z	0.294	0.032	4.231

<r²> (average value of r²) Å²

<r²>	259.159
(<r²>)^1/2	16.098

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: M06-2X/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: M06-2X/STO-3G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)