CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-401.209204
Energy at 298.15K	-401.221683
HF Energy	-401.209204
Nuclear repulsion energy	398.921293

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3802	3647	71.50
2	A	3598	3451	7.22
3	A	3154	3025	18.37
4	A	3128	3000	11.77
5	A	3108	2981	22.16
6	A	3100	2973	49.81
7	A	3083	2958	15.73
8	A	3043	2919	19.77
9	A	2959	2839	73.72
10	A	1845	1769	264.85
11	A	1530	1467	0.52
12	A	1512	1451	6.90
13	A	1493	1432	1.20
14	A	1461	1402	22.38
15	A	1379	1323	24.66
16	A	1372	1316	9.13
17	A	1339	1284	5.34
18	A	1334	1279	18.28
19	A	1324	1270	3.16
20	A	1265	1213	3.10
21	A	1250	1199	2.58
22	A	1224	1174	15.43
23	A	1209	1160	5.41
24	A	1175	1127	184.82
25	A	1162	1115	69.17
26	A	1114	1069	2.14
27	A	1089	1045	6.83
28	A	1011	970	5.03
29	A	976	936	7.74
30	A	942	904	2.88
31	A	927	890	2.19
32	A	890	854	41.27
33	A	848	813	35.18
34	A	792	759	2.24
35	A	749	719	41.11
36	A	674	647	87.21
37	A	627	601	55.89
38	A	593	569	14.70
39	A	514	493	35.21
40	A	495	474	13.55
41	A	348	334	2.25
42	A	259	249	2.88
43	A	184	177	0.17
44	A	58	56	0.22
45	A	37	35	2.20

Unscaled Zero Point Vibrational Energy (zpe) 31987.4 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 30682.3 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/cc-pVTZ

A	B	C
0.12207	0.05707	0.04586

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.144	0.792
C2	0.905	1.249	0.321
C3	2.001	0.507	-0.471
C4	1.495	-0.931	-0.558
N5	0.732	-1.068	0.673
C6	-1.359	0.168	0.002
O7	-1.906	1.155	-0.405
O8	-1.865	-1.065	-0.168
H9	-0.356	0.297	1.831
H10	1.327	1.770	1.177
H11	0.369	1.979	-0.280
H12	2.944	0.534	0.072
H13	2.168	0.941	-1.454
H14	2.301	-1.664	-0.594
H15	0.881	-1.063	-1.461
H16	0.162	-1.900	0.698
H17	-2.699	-0.962	-0.639

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5354	2.4362	2.3171	1.4484	1.5284	2.4285	2.3821	1.0941	2.1657	2.1662	3.1047	3.2566	3.2743	2.7203	2.0573	3.2067
C2	1.5354		1.5424	2.4240	2.3509	2.5293	2.9052	3.6428	2.1863	1.0874	1.0868	2.1748	2.2004	3.3574	2.9191	3.2577	4.3360
C3	2.4362	1.5424		1.5266	2.3236	3.4099	3.9614	4.1842	3.3014	2.1835	2.2067	1.0886	1.0883	2.1944	2.1674	3.2462	4.9269
C4	2.3171	2.4240	1.5266		1.4548	3.1098	3.9938	3.3855	3.2625	3.2152	3.1334	2.1550	2.1825	1.0897	1.1004	2.0718	4.1954
N5	1.4484	2.3509	2.3236	1.4548		2.5208	3.6153	2.7298	2.0952	2.9439	3.2140	2.7969	3.2601	2.1027	2.1395	1.0085	3.6751
C6	1.5284	2.5293	3.4099	3.1098	2.5208		1.1997	1.3442	2.0903	3.3408	2.5189	4.3193	3.8937	4.1365	2.9451	2.6600	1.8664
O7	2.4285	2.9052	3.9614	3.9938	3.6153	1.1997		2.2339	2.8532	3.6515	2.4230	4.9133	4.2133	5.0684	3.7155	3.8508	2.2729
O8	2.3821	3.6428	4.1842	3.3855	2.7298	1.3442	2.2339		2.8509	4.4761	3.7779	5.0737	4.6850	4.2305	3.0352	2.3565	0.9636
H9	1.0941	2.1863	3.3014	3.2625	2.0952	2.0903	2.8532	2.8509		2.3303	2.7952	3.7472	4.1933	4.0971	3.7707	2.5257	3.6297
H10	2.1657	1.0874	2.1835	3.2152	2.9439	3.3408	3.6515	4.4761	2.3303		1.7561	2.3161	2.8846	3.9849	3.8968	3.8803	5.1931
H11	2.1662	1.0868	2.2067	3.1334	3.2140	2.5189	2.4230	3.7779	2.7952	1.7561		2.9738	2.3866	4.1359	3.3033	4.0058	4.2652
H12	3.1047	2.1748	1.0886	2.1550	2.7969	4.3193	4.9133	5.0737	3.7472	2.3161	2.9738		1.7600	2.3851	3.0263	3.7493	5.8812
H13	3.2566	2.2004	1.0883	2.1825	3.2601	3.8937	4.2133	4.6850	4.1933	2.8846	2.3866	1.7600		2.7467	2.3819	4.0901	5.2896
H14	3.2743	3.3574	2.1944	1.0897	2.1027	4.1365	5.0684	4.2305	4.0971	3.9849	4.1359	2.3851	2.7467		1.7695	2.5100	5.0496
H15	2.7203	2.9191	2.1674	1.1004	2.1395	2.9451	3.7155	3.0352	3.7707	3.8968	3.3033	3.0263	2.3819	1.7695		2.4244	3.6746
H16	2.0573	3.2577	3.2462	2.0718	1.0085	2.6600	3.8508	2.3565	2.5257	3.8803	4.0058	3.7493	4.0901	2.5100	2.4244		3.2940
H17	3.2067	4.3360	4.9269	4.1954	3.6751	1.8664	2.2729	0.9636	3.6297	5.1931	4.2652	5.8812	5.2896	5.0496	3.6746	3.2940

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.660	C1	C2	H10	110.151
C1	C2	H11	110.224	C1	N5	C4	105.898
C1	N5	H16	112.490	C1	C6	O7	125.360
C1	C6	O8	111.882	C2	C1	N5	103.940
C2	C1	C6	111.286	C2	C1	H9	111.394
C2	C3	C4	104.337	C2	C3	H12	110.310
C2	C3	H13	112.377	C3	C2	H10	111.076
C3	C2	H11	112.988	C3	C4	N5	102.376
C3	C4	H14	112.960	C3	C4	H15	110.130
C4	C3	H12	109.844	C4	C3	H13	112.067
C4	N5	H16	113.257	N5	C1	C6	115.703
N5	C1	H9	110.206	N5	C4	H14	110.641
N5	C4	H15	112.980	C6	C1	H9	104.481
C6	O8	H17	106.785	O7	C6	O8	122.740
H10	C2	H11	107.741	H12	C3	H13	107.895
H14	C4	H15	107.797

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.036
2	C	-0.153
3	C	-0.149
4	C	-0.059
5	N	-0.212
6	C	0.284
7	O	-0.307
8	O	-0.259
9	H	0.097
10	H	0.086
11	H	0.099
12	H	0.079
13	H	0.082
14	H	0.078
15	H	0.053
16	H	0.108
17	H	0.210

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

	x	y	z	Total
	0.205	-1.389	-0.366	1.451
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.199	5.922	-1.036
y	5.922	-49.251	2.470
z	-1.036	2.470	-47.215

Traceless
	x	y	z
x	2.034	5.922	-1.036
y	5.922	-2.544	2.470
z	-1.036	2.470	0.510

Polar
3z²-r²	1.020
x²-y²	3.052
xy	5.922
xz	-1.036
yz	2.470

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

	x	y	z
x	11.034	0.027	0.034
y	0.027	10.346	0.183
z	0.034	0.183	8.695

<r²> (average value of r²) Å²

<r²>	258.001
(<r²>)^1/2	16.062

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: mPW1PW91/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: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)