CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-400.989481
Energy at 298.15K	-401.001943
HF Energy	-400.496414
Nuclear repulsion energy	398.081711

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3756	3603	72.13
2	A	3567	3423	6.60
3	A	3154	3026	19.68
4	A	3127	3000	13.32
5	A	3108	2982	23.58
6	A	3103	2977	45.41
7	A	3084	2959	19.54
8	A	3055	2931	18.11
9	A	2966	2846	70.79
10	A	1802	1729	232.41
11	A	1540	1478	0.55
12	A	1524	1462	6.30
13	A	1505	1444	1.04
14	A	1458	1398	17.71
15	A	1378	1322	11.32
16	A	1367	1312	9.56
17	A	1343	1288	0.99
18	A	1333	1279	19.98
19	A	1328	1274	3.88
20	A	1267	1216	1.39
21	A	1251	1200	1.83
22	A	1222	1172	11.86
23	A	1213	1164	3.13
24	A	1158	1111	170.22
25	A	1147	1101	83.52
26	A	1116	1070	10.60
27	A	1081	1037	10.98
28	A	1001	960	5.44
29	A	965	926	9.47
30	A	934	896	2.28
31	A	918	881	3.66
32	A	891	855	49.02
33	A	847	813	28.98
34	A	786	754	1.11
35	A	746	716	38.77
36	A	673	646	85.77
37	A	624	599	53.09
38	A	594	570	15.21
39	A	510	490	33.81
40	A	495	475	12.65
41	A	353	339	2.10
42	A	261	251	2.70
43	A	185	178	0.24
44	A	57	55	0.17
45	A	34	32	1.97

Unscaled Zero Point Vibrational Energy (zpe) 31912.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 30616.8 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 B2PLYP/cc-pVTZ

A	B	C
0.11989	0.05732	0.04613

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.148	0.799
C2	0.911	1.253	0.324
C3	2.005	0.504	-0.477
C4	1.490	-0.936	-0.563
N5	0.733	-1.071	0.679
C6	-1.361	0.171	0.002
O7	-1.908	1.163	-0.410
O8	-1.865	-1.070	-0.167
H9	-0.356	0.301	1.837
H10	1.338	1.770	1.180
H11	0.377	1.986	-0.272
H12	2.950	0.526	0.061
H13	2.169	0.939	-1.459
H14	2.290	-1.672	-0.608
H15	0.866	-1.062	-1.460
H16	0.161	-1.902	0.707
H17	-2.701	-0.970	-0.641

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5411	2.4457	2.3250	1.4547	1.5329	2.4366	2.3889	1.0926	2.1699	2.1709	3.1134	3.2644	3.2826	2.7218	2.0628	3.2160
C2	1.5411		1.5487	2.4324	2.3583	2.5374	2.9147	3.6542	2.1913	1.0864	1.0857	2.1801	2.2051	3.3659	2.9234	3.2661	4.3503
C3	2.4457	1.5487		1.5317	2.3309	3.4156	3.9681	4.1896	3.3116	2.1884	2.2107	1.0876	1.0874	2.1985	2.1714	3.2542	4.9337
C4	2.3250	2.4324	1.5317		1.4612	3.1100	3.9964	3.3812	3.2709	3.2223	3.1405	2.1583	2.1863	1.0883	1.0995	2.0770	4.1914
N5	1.4547	2.3583	2.3309	1.4612		2.5276	3.6267	2.7332	2.0999	2.9476	3.2221	2.8005	3.2675	2.1079	2.1438	1.0095	3.6810
C6	1.5329	2.5374	3.4156	3.1100	2.5276		1.2049	1.3510	2.0959	3.3509	2.5282	4.3254	3.8968	4.1354	2.9356	2.6668	1.8741
O7	2.4366	2.9147	3.9681	3.9964	3.6267	1.2049		2.2468	2.8633	3.6651	2.4330	4.9216	4.2155	5.0693	3.7074	3.8626	2.2871
O8	2.3889	3.6542	4.1896	3.3812	2.7332	1.3510	2.2468		2.8589	4.4884	3.7929	5.0778	4.6888	4.2222	3.0223	2.3582	0.9661
H9	1.0926	2.1913	3.3116	3.2709	2.0999	2.0959	2.8633	2.8589		2.3371	2.7980	3.7591	4.2011	4.1079	3.7711	2.5291	3.6407
H10	2.1699	1.0864	2.1884	3.2223	2.9476	3.3509	3.6651	4.4884	2.3371		1.7546	2.3225	2.8887	3.9936	3.8999	3.8851	5.2095
H11	2.1709	1.0857	2.2107	3.1405	3.2221	2.5282	2.4330	3.7929	2.7980	1.7546		2.9768	2.3907	4.1419	3.3075	4.0159	4.2840
H12	3.1134	2.1801	1.0876	2.1583	2.8005	4.3254	4.9216	5.0778	3.7591	2.3225	2.9768		1.7589	2.3901	3.0292	3.7534	5.8871
H13	3.2644	2.2051	1.0874	2.1863	3.2675	3.8968	4.2155	4.6888	4.2011	2.8887	2.3907	1.7589		2.7488	2.3873	4.0986	5.2941
H14	3.2826	3.3659	2.1985	1.0883	2.1079	4.1354	5.0693	4.2222	4.1079	3.9936	4.1419	2.3901	2.7488		1.7682	2.5137	5.0404
H15	2.7218	2.9234	2.1714	1.0995	2.1438	2.9356	3.7074	3.0223	3.7711	3.8999	3.3075	3.0292	2.3873	1.7682		2.4294	3.6609
H16	2.0628	3.2661	3.2542	2.0770	1.0095	2.6668	3.8626	2.3582	2.5291	3.8851	4.0159	3.7534	4.0986	2.5137	2.4294		3.2980
H17	3.2160	4.3503	4.9337	4.1914	3.6810	1.8741	2.2871	0.9661	3.6407	5.2095	4.2840	5.8871	5.2941	5.0404	3.6609	3.2980

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.659	C1	C2	H10	110.147
C1	C2	H11	110.265	C1	N5	C4	105.759
C1	N5	H16	112.412	C1	C6	O7	125.319
C1	C6	O8	111.705	C2	C1	N5	103.813
C2	C1	C6	111.262	C2	C1	H9	111.477
C2	C3	C4	104.299	C2	C3	H12	110.354
C2	C3	H13	112.365	C3	C2	H10	111.079
C3	C2	H11	112.928	C3	C4	N5	102.280
C3	C4	H14	112.996	C3	C4	H15	110.140
C4	C3	H12	109.812	C4	C3	H13	112.058
C4	N5	H16	113.152	N5	C1	C6	115.540
N5	C1	H9	110.240	N5	C4	H14	110.687
N5	C4	H15	112.938	C6	C1	H9	104.683
C6	O8	H17	106.782	O7	C6	O8	122.959
H10	C2	H11	107.762	H12	C3	H13	107.939
H14	C4	H15	107.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.044
2	C	-0.218
3	C	-0.202
4	C	-0.117
5	N	-0.225
6	C	0.256
7	O	-0.290
8	O	-0.273
9	H	0.130
10	H	0.117
11	H	0.124
12	H	0.104
13	H	0.111
14	H	0.111
15	H	0.072
16	H	0.124
17	H	0.222

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

	x	y	z	Total
	0.139	-1.306	-0.377	1.367
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.855	5.701	-1.139
y	5.701	-50.034	2.574
z	-1.139	2.574	-47.898

Traceless
	x	y	z
x	2.111	5.701	-1.139
y	5.701	-2.657	2.574
z	-1.139	2.574	0.547

Polar
3z²-r²	1.094
x²-y²	3.179
xy	5.701
xz	-1.139
yz	2.574

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

	x	y	z
x	11.033	0.049	0.043
y	0.049	10.442	0.175
z	0.043	0.175	8.776

<r²> (average value of r²) Å²

<r²>	258.157
(<r²>)^1/2	16.067

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP/cc-pVTZ

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: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)