CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-400.728762
Energy at 298.15K	-400.741231
HF Energy	-400.343717
Nuclear repulsion energy	397.419050

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3511	61.49
2	A	3553	3373	3.57
3	A	3181	3020	20.09
4	A	3156	2996	15.05
5	A	3133	2974	29.49
6	A	3129	2970	39.91
7	A	3110	2952	19.14
8	A	3077	2921	18.82
9	A	2992	2840	70.46
10	A	1832	1739	210.70
11	A	1575	1495	1.08
12	A	1559	1480	4.89
13	A	1539	1461	0.60
14	A	1478	1402	17.89
15	A	1402	1331	12.89
16	A	1390	1320	9.12
17	A	1364	1295	3.81
18	A	1352	1283	22.17
19	A	1348	1279	2.02
20	A	1283	1218	2.32
21	A	1275	1210	3.01
22	A	1241	1178	14.69
23	A	1229	1167	3.60
24	A	1181	1121	219.88
25	A	1164	1105	39.51
26	A	1131	1074	8.49
27	A	1097	1041	9.66
28	A	1015	963	7.63
29	A	977	927	7.68
30	A	947	899	3.02
31	A	930	883	7.49
32	A	911	865	63.71
33	A	859	816	24.01
34	A	796	755	2.72
35	A	756	717	37.06
36	A	690	655	110.10
37	A	631	599	45.66
38	A	600	570	17.55
39	A	510	484	31.18
40	A	501	475	15.36
41	A	357	339	2.11
42	A	265	252	2.93
43	A	186	177	0.40
44	A	56	53	0.17
45	A	38	36	1.67

Unscaled Zero Point Vibrational Energy (zpe) 32247.4 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 30609.2 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/6-31G*

A	B	C
0.11849	0.05750	0.04632

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.147	0.804
C2	0.913	1.256	0.328
C3	2.007	0.505	-0.477
C4	1.487	-0.937	-0.568
N5	0.734	-1.074	0.679
C6	-1.360	0.172	0.000
O7	-1.913	1.168	-0.414
O8	-1.863	-1.075	-0.163
H9	-0.354	0.295	1.848
H10	1.343	1.774	1.188
H11	0.377	1.995	-0.269
H12	2.957	0.525	0.061
H13	2.172	0.944	-1.464
H14	2.289	-1.679	-0.614
H15	0.862	-1.061	-1.469
H16	0.154	-1.907	0.703
H17	-2.703	-0.974	-0.643

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5447	2.4503	2.3286	1.4571	1.5359	2.4477	2.3899	1.0978	2.1766	2.1785	3.1213	3.2739	3.2896	2.7313	2.0667	3.2223
C2	1.5447		1.5519	2.4378	2.3634	2.5399	2.9234	3.6587	2.1998	1.0913	1.0906	2.1868	2.2124	3.3756	2.9333	3.2744	4.3585
C3	2.4503	1.5519		1.5358	2.3350	3.4167	3.9758	4.1919	3.3205	2.1958	2.2177	1.0923	1.0924	2.2063	2.1790	3.2625	4.9394
C4	2.3286	2.4378	1.5358		1.4632	3.1080	4.0022	3.3775	3.2781	3.2328	3.1492	2.1663	2.1930	1.0934	1.1043	2.0813	4.1912
N5	1.4571	2.3634	2.3350	1.4632		2.5294	3.6371	2.7300	2.1038	2.9565	3.2315	2.8074	3.2761	2.1114	2.1525	1.0150	3.6840
C6	1.5359	2.5399	3.4167	3.1080	2.5294		1.2123	1.3549	2.1077	3.3589	2.5320	4.3317	3.9004	4.1378	2.9357	2.6662	1.8792
O7	2.4477	2.9234	3.9758	4.0022	3.6371	1.2123		2.2582	2.8826	3.6787	2.4386	4.9350	4.2235	5.0798	3.7128	3.8700	2.2949
O8	2.3899	3.6587	4.1919	3.3775	2.7300	1.3549	2.2582		2.8638	4.4968	3.8018	5.0836	4.6956	4.2203	3.0221	2.3474	0.9730
H9	1.0978	2.1998	3.3205	3.2781	2.1038	2.1077	2.8826	2.8638		2.3457	2.8111	3.7695	4.2157	4.1168	3.7850	2.5339	3.6521
H10	2.1766	1.0913	2.1958	3.2328	2.9565	3.3589	3.6787	4.4968	2.3457		1.7615	2.3309	2.8998	4.0076	3.9151	3.8983	5.2225
H11	2.1785	1.0906	2.2177	3.1492	3.2315	2.5320	2.4386	3.8018	2.8111	1.7615		2.9874	2.3992	4.1557	3.3189	4.0269	4.2941
H12	3.1213	2.1868	1.0923	2.1663	2.8074	4.3317	4.9350	5.0836	3.7695	2.3309	2.9874		1.7658	2.3994	3.0408	3.7659	5.8973
H13	3.2739	2.2124	1.0924	2.1930	3.2761	3.9004	4.2235	4.6956	4.2157	2.8998	2.3992	1.7658		2.7590	2.3946	4.1100	5.3023
H14	3.2896	3.3756	2.2063	1.0934	2.1114	4.1378	5.0798	4.2203	4.1168	4.0076	4.1557	2.3994	2.7590		1.7750	2.5192	5.0422
H15	2.7313	2.9333	2.1790	1.1043	2.1525	2.9357	3.7128	3.0221	3.7850	3.9151	3.3189	3.0408	2.3946	1.7750		2.4363	3.6606
H16	2.0667	3.2744	3.2625	2.0813	1.0150	2.6662	3.8700	2.3474	2.5339	3.8983	4.0269	3.7659	4.1100	2.5192	2.4363		3.2935
H17	3.2223	4.3585	4.9394	4.1912	3.6840	1.8792	2.2949	0.9730	3.6521	5.2225	4.2941	5.8973	5.3023	5.0422	3.6606	3.2935

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.610	C1	C2	H10	110.133
C1	C2	H11	110.326	C1	N5	C4	105.763
C1	N5	H16	112.214	C1	C6	O7	125.497
C1	C6	O8	111.373	C2	C1	N5	103.835
C2	C1	C6	111.072	C2	C1	H9	111.591
C2	C3	C4	104.281	C2	C3	H12	110.380
C2	C3	H13	112.422	C3	C2	H10	111.155
C3	C2	H11	112.956	C3	C4	N5	102.239
C3	C4	H14	113.031	C3	C4	H15	110.181
C4	C3	H12	109.890	C4	C3	H13	112.008
C4	N5	H16	113.005	N5	C1	C6	115.345
N5	C1	H9	110.070	N5	C4	H14	110.516
N5	C4	H15	113.190	C6	C1	H9	105.093
C6	O8	H17	106.501	O7	C6	O8	123.100
H10	C2	H11	107.665	H12	C3	H13	107.853
H14	C4	H15	107.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	C	-0.310
3	C	-0.288
4	C	-0.151
5	N	-0.575
6	C	0.564
7	O	-0.451
8	O	-0.594
9	H	0.186
10	H	0.161
11	H	0.185
12	H	0.161
13	H	0.152
14	H	0.156
15	H	0.130
16	H	0.326
17	H	0.423

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

	x	y	z	Total
	-0.069	-1.233	-0.467	1.320
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.744	5.688	-1.192
y	5.688	-49.459	2.781
z	-1.192	2.781	-47.316

Traceless
	x	y	z
x	2.644	5.688	-1.192
y	5.688	-2.929	2.781
z	-1.192	2.781	0.285

Polar
3z²-r²	0.571
x²-y²	3.715
xy	5.688
xz	-1.192
yz	2.781

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

	x	y	z
x	9.684	0.000	0.141
y	0.000	9.221	0.142
z	0.141	0.142	7.639

<r²> (average value of r²) Å²

<r²>	257.528
(<r²>)^1/2	16.048

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)