CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-395.939328
Energy at 298.15K	-395.951181
HF Energy	-395.939328
Nuclear repulsion energy	390.083456

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3334	10.97
2	A	3623	3184	0.54
3	A	3526	3099	0.45
4	A	3517	3091	0.49
5	A	3469	3049	3.68
6	A	3410	2997	1.28
7	A	3403	2991	0.80
8	A	3387	2977	1.42
9	A	3331	2928	11.62
10	A	1920	1688	59.39
11	A	1693	1488	1.94
12	A	1681	1478	2.63
13	A	1669	1467	0.88
14	A	1567	1377	4.38
15	A	1501	1319	5.02
16	A	1488	1308	13.21
17	A	1469	1291	11.52
18	A	1449	1273	0.86
19	A	1411	1240	4.87
20	A	1383	1215	9.10
21	A	1360	1195	3.19
22	A	1331	1170	4.17
23	A	1272	1118	6.40
24	A	1241	1091	36.43
25	A	1226	1077	96.64
26	A	1197	1052	3.39
27	A	1175	1033	0.98
28	A	1103	969	12.17
29	A	1045	918	2.28
30	A	1008	886	3.53
31	A	1001	880	0.66
32	A	965	848	29.96
33	A	883	776	3.40
34	A	821	722	2.20
35	A	758	666	10.69
36	A	655	576	31.41
37	A	627	551	58.99
38	A	585	514	23.83
39	A	519	456	9.80
40	A	451	396	20.70
41	A	306	269	4.85
42	A	222	195	2.03
43	A	161	142	0.52
44	A	67	59	0.48
45	A	44	39	0.44

Unscaled Zero Point Vibrational Energy (zpe) 34354.7 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 30194.4 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/STO-3G

A	B	C
0.11365	0.05544	0.04502

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.045	0.139	0.821
C2	0.929	1.264	0.352
C3	2.034	0.530	-0.475
C4	1.530	-0.935	-0.591
N5	0.754	-1.102	0.667
C6	-1.394	0.182	-0.001
O7	-1.964	1.204	-0.429
O8	-1.892	-1.115	-0.150
H9	-0.339	0.272	1.882
H10	1.365	1.773	1.222
H11	0.385	2.014	-0.242
H12	2.990	0.555	0.066
H13	2.191	0.989	-1.461
H14	2.349	-1.673	-0.646
H15	0.912	-1.048	-1.508
H16	0.154	-1.960	0.667
H17	-2.767	-0.993	-0.648

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5595	2.4800	2.3714	1.4836	1.5802	2.5254	2.4345	1.1099	2.1951	2.1975	3.1541	3.3054	3.3413	2.7832	2.1140	3.2942
C2	1.5595		1.5632	2.4665	2.3927	2.5861	2.9961	3.7235	2.2211	1.0985	1.1003	2.1982	2.2259	3.4114	2.9669	3.3305	4.4444
C3	2.4800	1.5632		1.5531	2.3669	3.4774	4.0540	4.2686	3.3545	2.2072	2.2307	1.0988	1.0991	2.2315	2.1942	3.3219	5.0397
C4	2.3714	2.4665	1.5531		1.4869	3.1846	4.0994	3.4548	3.3263	3.2627	3.1826	2.1867	2.2127	1.1041	1.1120	2.1271	4.2979
N5	1.4836	2.3927	2.3669	1.4869		2.5899	3.7287	2.7696	2.1352	2.9909	3.2665	2.8463	3.3111	2.1434	2.1815	1.0473	3.7607
C6	1.5802	2.5861	3.4774	3.1846	2.5899		1.2461	1.3969	2.1608	3.4114	2.5649	4.3997	3.9536	4.2268	3.0164	2.7257	1.9199
O7	2.5254	2.9961	4.0540	4.0994	3.7287	1.2461		2.3365	2.9751	3.7586	2.4913	5.0200	4.2860	5.1888	3.8083	3.9619	2.3498
O8	2.4345	3.7235	4.2686	3.4548	2.7696	1.3969	2.3365		2.9098	4.5640	3.8706	5.1638	4.7763	4.3066	3.1161	2.3599	1.0144
H9	1.1099	2.2211	3.3545	3.3263	2.1352	2.1608	2.9751	2.9098		2.3651	2.8411	3.8022	4.2535	4.1714	3.8473	2.5888	3.7285
H10	2.1951	1.0985	2.2072	3.2627	2.9909	3.4114	3.7586	4.5640	2.3651		1.7776	2.3364	2.9143	4.0412	3.9515	3.9637	5.3126
H11	2.1975	1.1003	2.2307	3.1826	3.2665	2.5649	2.4913	3.8706	2.8411	1.7776		3.0014	2.4079	4.1970	3.3550	4.0832	4.3755
H12	3.1541	2.1982	1.0988	2.1867	2.8463	4.3997	5.0200	5.1638	3.8022	2.3364	3.0014		1.7775	2.4247	3.0601	3.8373	6.0041
H13	3.3054	2.2259	1.0991	2.2127	3.3111	3.9536	4.2860	4.7763	4.2535	2.9143	2.4079	1.7775		2.7884	2.4055	4.1681	5.4011
H14	3.3413	3.4114	2.2315	1.1041	2.1434	4.2268	5.1888	4.3066	4.1714	4.0412	4.1970	2.4247	2.7884		1.7890	2.5739	5.1616
H15	2.7832	2.9669	2.1942	1.1120	2.1815	3.0164	3.8083	3.1161	3.8473	3.9515	3.3550	3.0601	2.4055	1.7890		2.4773	3.7788
H16	2.1140	3.3305	3.3219	2.1271	1.0473	2.7257	3.9619	2.3599	2.5888	3.9637	4.0832	3.8373	4.1681	2.5739	2.4773		3.3466
H17	3.2942	4.4444	5.0397	4.2979	3.7607	1.9199	2.3498	1.0144	3.7285	5.3126	4.3755	6.0041	5.4011	5.1616	3.7788	3.3466

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.155	C1	C2	H10	110.139
C1	C2	H11	110.227	C1	N5	C4	105.942
C1	N5	H16	112.136	C1	C6	O7	126.239
C1	C6	O8	109.566	C2	C1	N5	103.651
C2	C1	C6	110.904	C2	C1	H9	111.514
C2	C3	C4	104.647	C2	C3	H12	110.111
C2	C3	H13	112.280	C3	C2	H10	110.831
C3	C2	H11	112.598	C3	C4	N5	102.240
C3	C4	H14	113.148	C3	C4	H15	109.722
C4	C3	H12	109.906	C4	C3	H13	111.944
C4	N5	H16	113.002	N5	C1	C6	115.374
N5	C1	H9	109.995	N5	C4	H14	110.766
N5	C4	H15	113.367	C6	C1	H9	105.545
C6	O8	H17	104.416	O7	C6	O8	124.168
H10	C2	H11	107.892	H12	C3	H13	107.941
H14	C4	H15	107.658

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.014
2	C	-0.147
3	C	-0.143
4	C	-0.078
5	N	-0.303
6	C	0.198
7	O	-0.223
8	O	-0.235
9	H	0.091
10	H	0.083
11	H	0.088
12	H	0.083
13	H	0.079
14	H	0.082
15	H	0.063
16	H	0.168
17	H	0.209

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

	x	y	z	Total
	-0.736	-0.316	-0.963	1.253
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.987	3.965	-0.798
y	3.965	-46.967	3.667
z	-0.798	3.667	-43.823

Traceless
	x	y	z
x	4.408	3.965	-0.798
y	3.965	-4.562	3.667
z	-0.798	3.667	0.154

Polar
3z²-r²	0.308
x²-y²	5.980
xy	3.965
xz	-0.798
yz	3.667

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

	x	y	z
x	5.930	0.175	0.300
y	0.175	5.436	0.012
z	0.300	0.012	4.226

<r²> (average value of r²) Å²

<r²>	262.787
(<r²>)^1/2	16.211

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: mPW1PW91/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)