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	hartrees
Energy at 0K	-271.700644
Energy at 298.15K	-271.711334
Nuclear repulsion energy	231.868981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2997	37.70
2	A'	3055	2933	34.54
3	A'	3043	2922	25.05
4	A'	3028	2908	27.52
5	A'	3019	2898	20.50
6	A'	2880	2765	167.70
7	A'	1842	1769	159.67
8	A'	1504	1444	9.17
9	A'	1489	1430	0.94
10	A'	1480	1421	1.10
11	A'	1442	1384	15.49
12	A'	1412	1356	13.31
13	A'	1405	1349	2.55
14	A'	1399	1343	7.53
15	A'	1358	1304	15.42
16	A'	1265	1215	5.87
17	A'	1138	1093	10.80
18	A'	1084	1041	0.41
19	A'	1048	1006	1.16
20	A'	924	887	1.51
21	A'	897	862	13.64
22	A'	694	666	14.01
23	A'	388	373	1.59
24	A'	281	270	4.56
25	A'	128	123	5.17
26	A"	3116	2992	63.49
27	A"	3097	2974	23.50
28	A"	3059	2937	5.02
29	A"	3046	2925	9.92
30	A"	1492	1432	8.52
31	A"	1321	1268	0.27
32	A"	1301	1249	0.07
33	A"	1227	1178	0.01
34	A"	1153	1107	0.19
35	A"	972	933	0.79
36	A"	848	814	0.16
37	A"	738	708	2.11
38	A"	663	636	3.78
39	A"	229	220	0.00
40	A"	188	181	1.21
41	A"	106	102	1.24
42	A"	56	53	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.812	-2.056	0.000
C2	-0.368	-1.128	0.000
C3	0.000	0.344	0.000
C4	-1.214	1.263	0.000
C5	-0.836	2.736	0.000
O6	1.959	-1.699	0.000
H7	0.559	-3.139	0.000
H8	-0.986	-1.390	0.869
H9	-0.986	-1.390	-0.869
H10	0.627	0.554	-0.871
H11	0.627	0.554	0.871
H12	-1.835	1.043	0.875
H13	-1.835	1.043	-0.875
H14	-1.719	3.377	0.000
H15	-0.241	2.989	-0.881
H16	-0.241	2.989	0.881

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5012	2.5334	3.8880	5.0674	1.2015	1.1120	2.1051	2.1051	2.7572	2.7572	4.1684	4.1684	5.9937	5.2282	5.2282
C2	1.5012		1.5172	2.5357	3.8923	2.3964	2.2142	1.0980	1.0980	2.1394	2.1394	2.7625	2.7625	4.7033	4.2119	4.2119
C3	2.5334	1.5172		1.5226	2.5341	2.8305	3.5272	2.1756	2.1756	1.0935	1.0935	2.1500	2.1500	3.4866	2.7982	2.7982
C4	3.8880	2.5357	1.5226		1.5214	4.3407	4.7450	2.8003	2.8003	2.1568	2.1568	1.0952	1.0952	2.1741	2.1686	2.1686
C5	5.0674	3.8923	2.5341	1.5214		5.2426	6.0382	4.2191	4.2191	2.7682	2.7682	2.1519	2.1519	1.0913	1.0924	1.0924
O6	1.2015	2.3964	2.8305	4.3407	5.2426		2.0083	3.0863	3.0863	2.7582	2.7582	4.7626	4.7626	6.2689	5.2531	5.2531
H7	1.1120	2.2142	3.5272	4.7450	6.0382	2.0083		2.4902	2.4902	3.7944	3.7944	4.8975	4.8975	6.9027	6.2421	6.2421
H8	2.1051	1.0980	2.1756	2.8003	4.2191	3.0863	2.4902		1.7382	3.0671	2.5258	2.5768	3.1116	4.9007	4.7738	4.4415
H9	2.1051	1.0980	2.1756	2.8003	4.2191	3.0863	2.4902	1.7382		2.5258	3.0671	3.1116	2.5768	4.9007	4.4415	4.7738
H10	2.7572	2.1394	1.0935	2.1568	2.7682	2.7582	3.7944	3.0671	2.5258		1.7418	3.0580	2.5106	3.7731	2.5855	3.1231
H11	2.7572	2.1394	1.0935	2.1568	2.7682	2.7582	3.7944	2.5258	3.0671	1.7418		2.5106	3.0580	3.7731	3.1231	2.5855
H12	4.1684	2.7625	2.1500	1.0952	2.1519	4.7626	4.8975	2.5768	3.1116	3.0580	2.5106		1.7503	2.4955	3.0675	2.5151
H13	4.1684	2.7625	2.1500	1.0952	2.1519	4.7626	4.8975	3.1116	2.5768	2.5106	3.0580	1.7503		2.4955	2.5151	3.0675
H14	5.9937	4.7033	3.4866	2.1741	1.0913	6.2689	6.9027	4.9007	4.9007	3.7731	3.7731	2.4955	2.4955		1.7636	1.7636
H15	5.2282	4.2119	2.7982	2.1686	1.0924	5.2531	6.2421	4.7738	4.4415	2.5855	3.1231	3.0675	2.5151	1.7636		1.7619
H16	5.2282	4.2119	2.7982	2.1686	1.0924	5.2531	6.2421	4.4415	4.7738	3.1231	2.5855	2.5151	3.0675	1.7636	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.134	C1	C2	H8	107.155
C1	C2	H9	107.155	C2	C1	O6	124.547
C2	C1	H7	115.032	C2	C3	C4	113.060
C2	C3	H10	108.983	C2	C3	H11	108.983
C3	C2	H8	111.585	C3	C2	H9	111.585
C3	C4	C5	112.712	C3	C4	H12	109.346
C3	C4	H13	109.346	C4	C3	H10	109.980
C4	C3	H11	109.980	C4	C5	H14	111.580
C4	C5	H15	111.059	C4	C5	H16	111.059
C5	C4	H12	109.571	C5	C4	H13	109.571
O6	C1	H7	120.420	H8	C2	H9	104.654
H10	C3	H11	105.575	H12	C4	H13	106.079
H14	C5	H15	107.734	H14	C5	H16	107.734
H15	C5	H16	107.491

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B1B95/6-311G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.173
2	C	-0.313
3	C	-0.249
4	C	-0.271
5	C	-0.332
6	O	-0.279
7	H	0.084
8	H	0.148
9	H	0.148
10	H	0.140
11	H	0.140
12	H	0.124
13	H	0.124
14	H	0.122
15	H	0.121
16	H	0.121

	x	y	z	Total
	-2.558	-0.123	0.000	2.561
CHELPG
AIM
ESP

	x	y	z
x	9.103	-0.414	0.000
y	-0.414	10.294	0.000
z	0.000	0.000	7.151

<r²>	249.259
(<r²>)^1/2	15.788

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)