CCCBDB calculation results Page

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

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-400.917293
Energy at 298.15K	-400.929713
HF Energy	-400.488528
Nuclear repulsion energy	398.032115

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3758	3587	71.71
2	A	3569	3407	7.06
3	A	3163	3018	18.02
4	A	3135	2992	16.58
5	A	3115	2973	26.15
6	A	3111	2969	39.94
7	A	3091	2950	22.98
8	A	3066	2927	17.98
9	A	2973	2838	72.62
10	A	1798	1716	241.48
11	A	1547	1476	0.41
12	A	1528	1459	7.13
13	A	1507	1438	0.75
14	A	1462	1395	18.07
15	A	1388	1325	8.97
16	A	1372	1309	10.78
17	A	1346	1284	0.92
18	A	1335	1274	3.87
19	A	1331	1270	18.01
20	A	1270	1212	0.50
21	A	1262	1205	3.76
22	A	1229	1173	11.53
23	A	1220	1164	1.97
24	A	1156	1103	158.79
25	A	1146	1094	105.97
26	A	1119	1068	12.39
27	A	1084	1035	12.92
28	A	1002	956	6.71
29	A	965	921	9.56
30	A	937	894	3.38
31	A	919	877	4.80
32	A	894	853	63.93
33	A	850	811	18.01
34	A	781	745	6.67
35	A	752	718	38.35
36	A	673	642	78.31
37	A	627	598	69.12
38	A	597	569	22.76
39	A	505	482	14.28
40	A	500	477	30.03
41	A	355	339	2.57
42	A	263	251	2.33
43	A	174	166	0.46
44	A	43	41	0.22
45	A	32	30	1.76

Unscaled Zero Point Vibrational Energy (zpe) 31973.5 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 30515.6 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/TZVP

A	B	C
0.11813	0.05775	0.04665

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.145	0.798
C2	0.915	1.252	0.329
C3	2.009	0.504	-0.473
C4	1.494	-0.937	-0.566
N5	0.731	-1.076	0.674
C6	-1.362	0.173	-0.001
O7	-1.906	1.168	-0.412
O8	-1.877	-1.067	-0.163
H9	-0.356	0.295	1.838
H10	1.341	1.764	1.189
H11	0.385	1.991	-0.267
H12	2.955	0.525	0.066
H13	2.173	0.943	-1.456
H14	2.297	-1.672	-0.609
H15	0.873	-1.059	-1.466
H16	0.159	-1.910	0.701
H17	-2.715	-0.971	-0.638

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5429	2.4482	2.3282	1.4559	1.5349	2.4391	2.3926	1.0938	2.1713	2.1759	3.1177	3.2670	3.2862	2.7263	2.0674	3.2245
C2	1.5429		1.5495	2.4346	2.3611	2.5409	2.9173	3.6626	2.1931	1.0878	1.0872	2.1817	2.2065	3.3680	2.9272	3.2720	4.3643
C3	2.4482	1.5495		1.5328	2.3341	3.4200	3.9709	4.2029	3.3140	2.1901	2.2114	1.0890	1.0889	2.1997	2.1728	3.2603	4.9512
C4	2.3282	2.4346	1.5328		1.4624	3.1161	4.0015	3.3976	3.2741	3.2242	3.1450	2.1605	2.1878	1.0896	1.1008	2.0823	4.2098
N5	1.4559	2.3611	2.3341	1.4624		2.5292	3.6288	2.7388	2.1019	2.9505	3.2271	2.8070	3.2705	2.1102	2.1445	1.0110	3.6883
C6	1.5349	2.5409	3.4200	3.1161	2.5292		1.2060	1.3529	2.0993	3.3545	2.5353	4.3316	3.9001	4.1429	2.9431	2.6729	1.8825
O7	2.4391	2.9173	3.9709	4.0015	3.6288	1.2060		2.2492	2.8683	3.6689	2.4383	4.9259	4.2165	5.0760	3.7137	3.8695	2.2974
O8	2.3926	3.6626	4.2029	3.3976	2.7388	1.3529	2.2492		2.8587	4.4944	3.8052	5.0922	4.7028	4.2407	3.0426	2.3667	0.9678
H9	1.0938	2.1931	3.3140	3.2741	2.1019	2.0993	2.8683	2.8587		2.3370	2.8034	3.7626	4.2041	4.1107	3.7765	2.5330	3.6458
H10	2.1713	1.0878	2.1901	3.2242	2.9505	3.3545	3.6689	4.4944	2.3370		1.7567	2.3238	2.8925	3.9943	3.9039	3.8897	5.2215
H11	2.1759	1.0872	2.2114	3.1450	3.2271	2.5353	2.4383	3.8052	2.8034	1.7567		2.9772	2.3901	4.1464	3.3139	4.0254	4.3030
H12	3.1177	2.1817	1.0890	2.1605	2.8070	4.3316	4.9259	5.0922	3.7626	2.3238	2.9772		1.7615	2.3909	3.0317	3.7613	5.9054
H13	3.2670	2.2065	1.0889	2.1878	3.2705	3.9001	4.2165	4.7028	4.2041	2.8925	2.3901	1.7615		2.7517	2.3876	4.1049	5.3126
H14	3.2862	3.3680	2.1997	1.0896	2.1102	4.1429	5.0760	4.2407	4.1107	3.9943	4.1464	2.3909	2.7517		1.7713	2.5188	5.0605
H15	2.7263	2.9272	2.1728	1.1008	2.1445	2.9431	3.7137	3.0426	3.7765	3.9039	3.3139	3.0317	2.3876	1.7713		2.4352	3.6830
H16	2.0674	3.2720	3.2603	2.0823	1.0110	2.6729	3.8695	2.3667	2.5330	3.8897	4.0254	3.7613	4.1049	2.5188	2.4352		3.3065
H17	3.2245	4.3643	4.9512	4.2098	3.6883	1.8825	2.2974	0.9678	3.6458	5.2215	4.3030	5.9054	5.3126	5.0605	3.6830	3.3065

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.684	C1	C2	H10	110.048
C1	C2	H11	110.449	C1	N5	C4	105.842
C1	N5	H16	112.624	C1	C6	O7	125.293
C1	C6	O8	111.739	C2	C1	N5	103.840
C2	C1	C6	111.289	C2	C1	H9	111.419
C2	C3	C4	104.347	C2	C3	H12	110.341
C2	C3	H13	112.330	C3	C2	H10	111.082
C3	C2	H11	112.837	C3	C4	N5	102.367
C3	C4	H14	112.949	C3	C4	H15	110.107
C4	C3	H12	109.829	C4	C3	H13	112.016
C4	N5	H16	113.416	N5	C1	C6	115.464
N5	C1	H9	110.247	N5	C4	H14	110.708
N5	C4	H15	112.814	C6	C1	H9	104.750
C6	O8	H17	107.256	O7	C6	O8	122.940
H10	C2	H11	107.743	H12	C3	H13	107.964
H14	C4	H15	107.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.050
2	C	-0.320
3	C	-0.187
4	C	-0.197
5	N	-0.297
6	C	0.111
7	O	-0.286
8	O	-0.289
9	H	0.170
10	H	0.131
11	H	0.156
12	H	0.117
13	H	0.113
14	H	0.124
15	H	0.099
16	H	0.213
17	H	0.291

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

	x	y	z	Total
	0.061	-1.241	-0.399	1.305
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.827	5.674	-1.362
y	5.674	-50.805	3.030
z	-1.362	3.030	-48.389

Traceless
	x	y	z
x	2.770	5.674	-1.362
y	5.674	-3.197	3.030
z	-1.362	3.030	0.427

Polar
3z²-r²	0.855
x²-y²	3.978
xy	5.674
xz	-1.362
yz	3.030

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

	x	y	z
x	10.858	0.009	0.097
y	0.009	10.434	0.111
z	0.097	0.111	8.849

<r²> (average value of r²) Å²

<r²>	257.385
(<r²>)^1/2	16.043

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B2PLYP/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)