CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-401.203295
Energy at 298.15K	-401.215767
HF Energy	-401.203295
Nuclear repulsion energy	398.566123

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 mPW1PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3805	3630	73.63
2	A	3601	3435	8.82
3	A	3161	3016	17.04
4	A	3135	2991	12.49
5	A	3114	2970	20.83
6	A	3108	2965	46.95
7	A	3089	2947	18.32
8	A	3052	2911	19.48
9	A	2962	2826	75.45
10	A	1844	1759	278.55
11	A	1534	1463	0.52
12	A	1516	1447	7.72
13	A	1496	1427	1.32
14	A	1465	1397	24.28
15	A	1381	1318	14.55
16	A	1375	1311	16.93
17	A	1342	1280	5.28
18	A	1335	1274	20.81
19	A	1327	1266	3.01
20	A	1269	1211	3.90
21	A	1253	1196	2.39
22	A	1228	1171	13.80
23	A	1213	1157	4.38
24	A	1175	1121	181.57
25	A	1162	1108	85.50
26	A	1116	1065	1.98
27	A	1090	1040	7.94
28	A	1011	964	5.37
29	A	975	930	8.41
30	A	943	899	3.38
31	A	929	886	2.70
32	A	891	850	47.03
33	A	850	811	36.89
34	A	792	755	1.99
35	A	749	715	45.29
36	A	673	642	91.56
37	A	628	599	66.20
38	A	595	567	18.16
39	A	510	487	30.91
40	A	499	476	17.17
41	A	350	334	2.63
42	A	260	248	2.72
43	A	184	175	0.23
44	A	54	51	0.35
45	A	38	37	2.17

Unscaled Zero Point Vibrational Energy (zpe) 32037.5 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 30563.8 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 mPW1PW91/TZVP

A	B	C
0.12181	0.05697	0.04579

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.142	0.791
C2	0.908	1.249	0.324
C3	2.006	0.506	-0.468
C4	1.498	-0.932	-0.560
N5	0.731	-1.072	0.670
C6	-1.359	0.170	-0.001
O7	-1.906	1.159	-0.406
O8	-1.874	-1.063	-0.165
H9	-0.357	0.293	1.832
H10	1.329	1.767	1.184
H11	0.375	1.983	-0.277
H12	2.948	0.532	0.078
H13	2.176	0.943	-1.451
H14	2.305	-1.665	-0.595
H15	0.885	-1.060	-1.466
H16	0.161	-1.906	0.695
H17	-2.712	-0.964	-0.633

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5372	2.4385	2.3191	1.4494	1.5300	2.4306	2.3849	1.0950	2.1670	2.1703	3.1073	3.2600	3.2768	2.7228	2.0612	3.2142
C2	1.5372		1.5436	2.4259	2.3538	2.5321	2.9084	3.6497	2.1882	1.0884	1.0880	2.1764	2.2023	3.3598	2.9214	3.2632	4.3490
C3	2.4385	1.5436		1.5278	2.3263	3.4138	3.9660	4.1955	3.3035	2.1851	2.2084	1.0897	1.0894	2.1958	2.1693	3.2515	4.9437
C4	2.3191	2.4259	1.5278		1.4561	3.1132	3.9980	3.3975	3.2648	3.2173	3.1369	2.1570	2.1842	1.0905	1.1015	2.0761	4.2106
N5	1.4494	2.3538	2.3263	1.4561		2.5222	3.6176	2.7346	2.0967	2.9467	3.2185	2.8004	3.2634	2.1045	2.1407	1.0097	3.6819
C6	1.5300	2.5321	3.4138	3.1132	2.5222		1.2004	1.3454	2.0928	3.3435	2.5242	4.3236	3.8986	4.1407	2.9485	2.6654	1.8743
O7	2.4306	2.9084	3.9660	3.9980	3.6176	1.2004		2.2350	2.8560	3.6548	2.4284	4.9184	4.2190	5.0735	3.7197	3.8570	2.2821
O8	2.3849	3.6497	4.1955	3.3975	2.7346	1.3454	2.2350		2.8501	4.4808	3.7875	5.0846	4.6987	4.2434	3.0498	2.3642	0.9650
H9	1.0950	2.1882	3.3035	3.2648	2.0967	2.0928	2.8560	2.8501		2.3307	2.7996	3.7490	4.1968	4.0996	3.7740	2.5287	3.6330
H10	2.1670	1.0884	2.1851	3.2173	2.9467	3.3435	3.6548	4.4808	2.3307		1.7577	2.3174	2.8875	3.9870	3.8997	3.8845	5.2038
H11	2.1703	1.0880	2.2084	3.1369	3.2185	2.5242	2.4284	3.7875	2.7996	1.7577		2.9756	2.3883	4.1397	3.3069	4.0141	4.2823
H12	3.1073	2.1764	1.0897	2.1570	2.8004	4.3236	4.9184	5.0846	3.7490	2.3174	2.9756		1.7619	2.3867	3.0292	3.7539	5.8972
H13	3.2600	2.2023	1.0894	2.1842	3.2634	3.8986	4.2190	4.6987	4.1968	2.8875	2.3883	1.7619		2.7486	2.3837	4.0966	5.3099
H14	3.2768	3.3598	2.1958	1.0905	2.1045	4.1407	5.0735	4.2434	4.0996	3.9870	4.1397	2.3867	2.7486		1.7718	2.5133	5.0651
H15	2.7228	2.9214	2.1693	1.1015	2.1407	2.9485	3.7197	3.0498	3.7740	3.8997	3.3069	3.0292	2.3837	1.7718		2.4301	3.6927
H16	2.0612	3.2632	3.2515	2.0761	1.0097	2.6654	3.8570	2.3642	2.5287	3.8845	4.0141	3.7539	4.0966	2.5133	2.4301		3.3017
H17	3.2142	4.3490	4.9437	4.2106	3.6819	1.8743	2.2821	0.9650	3.6330	5.2038	4.2823	5.8972	5.3099	5.0651	3.6927	3.3017

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.655	C1	C2	H10	110.069
C1	C2	H11	110.356	C1	N5	C4	105.909
C1	N5	H16	112.674	C1	C6	O7	125.365
C1	C6	O8	111.919	C2	C1	N5	103.981
C2	C1	C6	111.291	C2	C1	H9	111.361
C2	C3	C4	104.341	C2	C3	H12	110.295
C2	C3	H13	112.383	C3	C2	H10	111.064
C3	C2	H11	112.970	C3	C4	N5	102.423
C3	C4	H14	112.922	C3	C4	H15	110.125
C4	C3	H12	109.856	C4	C3	H13	112.049
C4	N5	H16	113.456	N5	C1	C6	115.646
N5	C1	H9	110.209	N5	C4	H14	110.639
N5	C4	H15	112.917	C6	C1	H9	104.519
C6	O8	H17	107.288	O7	C6	O8	122.681
H10	C2	H11	107.726	H12	C3	H13	107.905
H14	C4	H15	107.853

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.019
2	C	-0.320
3	C	-0.210
4	C	-0.195
5	N	-0.301
6	C	0.122
7	O	-0.300
8	O	-0.287
9	H	0.177
10	H	0.135
11	H	0.167
12	H	0.123
13	H	0.120
14	H	0.131
15	H	0.102
16	H	0.224
17	H	0.295

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

	x	y	z	Total
	0.171	-1.344	-0.422	1.419
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.169	6.076	-1.267
y	6.076	-49.799	2.828
z	-1.267	2.828	-47.607

Traceless
	x	y	z
x	2.534	6.076	-1.267
y	6.076	-2.911	2.828
z	-1.267	2.828	0.377

Polar
3z²-r²	0.753
x²-y²	3.630
xy	6.076
xz	-1.267
yz	2.828

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

	x	y	z
x	10.886	-0.035	0.089
y	-0.035	10.311	0.136
z	0.089	0.136	8.682

<r²> (average value of r²) Å²

<r²>	258.618
(<r²>)^1/2	16.082

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: mPW1PW91/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: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)