CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-401.123688
Energy at 298.15K	-401.136145
HF Energy	-401.123688
Nuclear repulsion energy	397.597112

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3798	3640	74.38
2	A	3592	3443	7.83
3	A	3169	3037	18.23
4	A	3143	3012	13.11
5	A	3118	2988	27.34
6	A	3114	2984	42.35
7	A	3093	2964	20.72
8	A	3056	2929	20.35
9	A	2969	2846	77.18
10	A	1831	1755	273.70
11	A	1517	1454	0.51
12	A	1500	1438	6.72
13	A	1480	1419	1.01
14	A	1452	1392	25.93
15	A	1374	1317	29.21
16	A	1362	1306	4.21
17	A	1329	1273	12.24
18	A	1322	1266	9.81
19	A	1310	1255	1.42
20	A	1259	1206	6.69
21	A	1246	1194	2.43
22	A	1220	1169	17.00
23	A	1202	1152	10.10
24	A	1177	1128	215.78
25	A	1162	1113	30.81
26	A	1108	1062	1.14
27	A	1090	1045	5.61
28	A	1009	967	4.04
29	A	978	938	9.14
30	A	944	905	3.18
31	A	928	889	1.48
32	A	891	853	45.47
33	A	845	810	28.88
34	A	791	758	1.66
35	A	749	718	37.29
36	A	671	643	86.31
37	A	627	601	55.76
38	A	591	567	17.45
39	A	506	485	28.81
40	A	499	478	16.26
41	A	349	334	2.29
42	A	257	247	3.02
43	A	183	175	0.18
44	A	56	54	0.29
45	A	34	32	2.33

Unscaled Zero Point Vibrational Energy (zpe) 31950.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 30618.3 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/aug-cc-pVDZ

A	B	C
0.12117	0.05673	0.04561

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.141	0.791
C2	0.911	1.250	0.328
C3	2.011	0.508	-0.466
C4	1.504	-0.933	-0.563
N5	0.732	-1.076	0.667
C6	-1.362	0.170	-0.002
O7	-1.909	1.164	-0.410
O8	-1.881	-1.065	-0.162
H9	-0.361	0.287	1.837
H10	1.332	1.767	1.196
H11	0.375	1.990	-0.273
H12	2.959	0.533	0.082
H13	2.181	0.951	-1.454
H14	2.314	-1.672	-0.597
H15	0.889	-1.061	-1.474
H16	0.160	-1.912	0.687
H17	-2.722	-0.959	-0.627

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5400	2.4437	2.3250	1.4525	1.5318	2.4365	2.3893	1.1006	2.1734	2.1758	3.1179	3.2683	3.2872	2.7311	2.0659	3.2167
C2	1.5400		1.5466	2.4313	2.3574	2.5382	2.9159	3.6601	2.1963	1.0944	1.0938	2.1838	2.2089	3.3703	2.9308	3.2693	4.3574
C3	2.4437	1.5466		1.5309	2.3304	3.4213	3.9743	4.2092	3.3141	2.1932	2.2155	1.0957	1.0955	2.2045	2.1765	3.2575	4.9573
C4	2.3250	2.4313	1.5309		1.4589	3.1211	4.0080	3.4114	3.2749	3.2270	3.1465	2.1640	2.1913	1.0965	1.1069	2.0794	4.2261
N5	1.4525	2.3574	2.3304	1.4589		2.5262	3.6259	2.7414	2.1026	2.9536	3.2265	2.8093	3.2720	2.1104	2.1466	1.0127	3.6896
C6	1.5318	2.5382	3.4213	3.1211	2.5262		1.2057	1.3486	2.0972	3.3533	2.5306	4.3369	3.9075	4.1535	2.9571	2.6685	1.8740
O7	2.4365	2.9159	3.9743	4.0080	3.6259	1.2057		2.2424	2.8658	3.6666	2.4323	4.9328	4.2260	5.0892	3.7291	3.8651	2.2831
O8	2.3893	3.6601	4.2092	3.4114	2.7414	1.3486	2.2424		2.8518	4.4932	3.7992	5.1032	4.7153	4.2610	3.0651	2.3673	0.9661
H9	1.1006	2.1963	3.3141	3.2749	2.1026	2.0972	2.8658	2.8518		2.3388	2.8103	3.7637	4.2115	4.1126	3.7870	2.5353	3.6322
H10	2.1734	1.0944	2.1932	3.2270	2.9536	3.3533	3.6666	4.4932	2.3388		1.7676	2.3261	2.9002	4.0003	3.9146	3.8944	5.2139
H11	2.1758	1.0938	2.2155	3.1465	3.2265	2.5306	2.4323	3.7992	2.8103	1.7676		2.9874	2.3947	4.1554	3.3185	4.0235	4.2905
H12	3.1179	2.1838	1.0957	2.1640	2.8093	4.3369	4.9328	5.1032	3.7637	2.3261	2.9874		1.7720	2.3954	3.0412	3.7652	5.9159
H13	3.2683	2.2089	1.0955	2.1913	3.2720	3.9075	4.2260	4.7153	4.2115	2.9002	2.3947	1.7720		2.7620	2.3911	4.1060	5.3259
H14	3.2872	3.3703	2.2045	1.0965	2.1104	4.1535	5.0892	4.2610	4.1126	4.0003	4.1554	2.3954	2.7620		1.7812	2.5185	5.0856
H15	2.7311	2.9308	2.1765	1.1069	2.1466	2.9571	3.7291	3.0651	3.7870	3.9146	3.3185	3.0412	2.3911	1.7812		2.4335	3.7098
H16	2.0659	3.2693	3.2575	2.0794	1.0127	2.6685	3.8651	2.3673	2.5353	3.8944	4.0235	3.7652	4.1060	2.5185	2.4335		3.3070
H17	3.2167	4.3574	4.9573	4.2261	3.6896	1.8740	2.2831	0.9661	3.6322	5.2139	4.2905	5.9159	5.3259	5.0856	3.7098	3.3070

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.691	C1	C2	H10	110.031
C1	C2	H11	110.250	C1	N5	C4	105.990
C1	N5	H16	112.645	C1	C6	O7	125.337
C1	C6	O8	111.941	C2	C1	N5	103.913
C2	C1	C6	111.441	C2	C1	H9	111.470
C2	C3	C4	104.373	C2	C3	H12	110.312
C2	C3	H13	112.329	C3	C2	H10	111.137
C3	C2	H11	112.961	C3	C4	N5	102.396
C3	C4	H14	113.038	C3	C4	H15	110.162
C4	C3	H12	109.845	C4	C3	H13	112.026
C4	N5	H16	113.328	N5	C1	C6	115.639
N5	C1	H9	110.116	N5	C4	H14	110.557
N5	C4	H15	112.854	C6	C1	H9	104.439
C6	O8	H17	106.951	O7	C6	O8	122.681
H10	C2	H11	107.765	H12	C3	H13	107.944
H14	C4	H15	107.873

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.261
2	C	0.679
3	C	0.624
4	C	0.928
5	N	-0.375
6	C	0.961
7	O	-0.604
8	O	-0.573
9	H	-0.282
10	H	-0.217
11	H	-0.351
12	H	-0.285
13	H	-0.230
14	H	-0.331
15	H	-0.345
16	H	-0.049
17	H	0.190

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

	x	y	z	Total
	0.257	-1.339	-0.350	1.407
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.615	5.993	-1.342
y	5.993	-50.009	2.815
z	-1.342	2.815	-47.880

Traceless
	x	y	z
x	2.329	5.993	-1.342
y	5.993	-2.762	2.815
z	-1.342	2.815	0.433

Polar
3z²-r²	0.865
x²-y²	3.394
xy	5.993
xz	-1.342
yz	2.815

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

	x	y	z
x	11.842	-0.017	0.106
y	-0.017	11.085	0.094
z	0.106	0.094	9.509

<r²> (average value of r²) Å²

<r²>	259.813
(<r²>)^1/2	16.119

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)