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	hartrees
Energy at 0K	-50.074676
Energy at 298.15K	-50.085302
Nuclear repulsion energy	128.491218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3021	65.42
2	A'	3085	2954	34.97
3	A'	3060	2930	17.30
4	A'	3054	2924	74.40
5	A'	3047	2918	32.83
6	A'	2969	2843	150.82
7	A'	1711	1639	124.40
8	A'	1515	1451	19.36
9	A'	1503	1439	1.86
10	A'	1497	1434	1.49
11	A'	1462	1400	27.48
12	A'	1424	1364	11.31
13	A'	1412	1352	5.35
14	A'	1399	1339	5.14
15	A'	1364	1306	11.80
16	A'	1286	1231	15.32
17	A'	1145	1096	14.08
18	A'	1105	1058	0.29
19	A'	1065	1020	0.09
20	A'	937	897	0.81
21	A'	910	871	11.76
22	A'	679	650	12.45
23	A'	386	370	1.88
24	A'	281	269	5.10
25	A'	127	121	6.63
26	A"	3157	3023	144.45
27	A"	3143	3010	17.33
28	A"	3100	2969	3.38
29	A"	3089	2958	17.84
30	A"	1503	1439	11.90
31	A"	1318	1262	0.18
32	A"	1295	1240	0.00
33	A"	1222	1170	0.10
34	A"	1134	1086	1.11
35	A"	968	927	0.89
36	A"	846	810	1.10
37	A"	743	712	3.94
38	A"	675	646	12.07
39	A"	220	211	0.01
40	A"	168	161	2.44
41	A"	102	98	1.86
42	A"	66	63	3.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.805	-2.091	0.000
C2	-0.387	-1.143	0.000
C3	0.000	0.349	0.000
C4	-1.235	1.282	0.000
C5	-0.833	2.775	0.000
O6	1.999	-1.726	0.000
H7	0.560	-3.179	0.000
H8	-1.011	-1.394	0.879
H9	-1.011	-1.394	-0.879
H10	0.632	0.562	-0.879
H11	0.632	0.562	0.879
H12	-1.860	1.066	0.885
H13	-1.860	1.066	-0.885
H14	-1.718	3.433	0.000
H15	-0.229	3.020	-0.890
H16	-0.229	3.020	0.890

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5233	2.5694	3.9415	5.1343	1.2488	1.1156	2.1351	2.1351	2.7994	2.7994	4.2254	4.2254	6.0722	5.2895	5.2895
C2	1.5233		1.5417	2.5686	3.9433	2.4569	2.2460	1.1072	1.1072	2.1716	2.1716	2.7988	2.7988	4.7650	4.2597	4.2597
C3	2.5694	1.5417		1.5473	2.5650	2.8815	3.5726	2.1990	2.1990	1.1031	1.1031	2.1813	2.1813	3.5295	2.8242	2.8242
C4	3.9415	2.5686	1.5473		1.5461	4.4164	4.8087	2.8256	2.8256	2.1851	2.1851	1.1053	1.1053	2.2042	2.1961	2.1961
C5	5.1343	3.9433	2.5650	1.5461		5.3180	6.1152	4.2646	4.2646	2.7963	2.7963	2.1814	2.1814	1.1021	1.1031	1.1031
O6	1.2488	2.4569	2.8815	4.4164	5.3180		2.0452	3.1541	3.1541	2.8061	2.8061	4.8451	4.8451	6.3581	5.3177	5.3177
H7	1.1156	2.2460	3.5726	4.8087	6.1152	2.0452		2.5359	2.5359	3.8431	3.8431	4.9665	4.9665	6.9932	6.3120	6.3120
H8	2.1351	1.1072	2.1990	2.8256	4.2646	3.1541	2.5359		1.7590	3.1009	2.5540	2.6026	3.1445	4.9567	4.8192	4.4826
H9	2.1351	1.1072	2.1990	2.8256	4.2646	3.1541	2.5359	1.7590		2.5540	3.1009	3.1445	2.6026	4.9567	4.4826	4.8192
H10	2.7994	2.1716	1.1031	2.1851	2.7963	2.8061	3.8431	3.1009	2.5540		1.7582	3.0947	2.5425	3.8127	2.6048	3.1487
H11	2.7994	2.1716	1.1031	2.1851	2.7963	2.8061	3.8431	2.5540	3.1009	1.7582		2.5425	3.0947	3.8127	3.1487	2.6048
H12	4.2254	2.7988	2.1813	1.1053	2.1814	4.8451	4.9665	2.6026	3.1445	3.0947	2.5425		1.7707	2.5306	3.1029	2.5449
H13	4.2254	2.7988	2.1813	1.1053	2.1814	4.8451	4.9665	3.1445	2.6026	2.5425	3.0947	1.7707		2.5306	2.5449	3.1029
H14	6.0722	4.7650	3.5295	2.2042	1.1021	6.3581	6.9932	4.9567	4.9567	3.8127	3.8127	2.5306	2.5306		1.7828	1.7828
H15	5.2895	4.2597	2.8242	2.1961	1.1031	5.3177	6.3120	4.8192	4.4826	2.6048	3.1487	3.1029	2.5449	1.7828		1.7799
H16	5.2895	4.2597	2.8242	2.1961	1.1031	5.3177	6.3120	4.4826	4.8192	3.1487	2.6048	2.5449	3.1029	1.7828	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.925	C1	C2	H8	107.465
C1	C2	H9	107.465	C2	C1	O6	124.530
C2	C1	H7	115.806	C2	C3	C4	112.519
C2	C3	H10	109.267	C2	C3	H11	109.267
C3	C2	H8	111.168	C3	C2	H9	111.168
C3	C4	C5	112.027	C3	C4	H12	109.510
C3	C4	H13	109.510	C4	C3	H10	109.937
C4	C3	H11	109.937	C4	C5	H14	111.578
C4	C5	H15	110.876	C4	C5	H16	110.876
C5	C4	H12	109.597	C5	C4	H13	109.597
O6	C1	H7	119.664	H8	C2	H9	105.181
H10	C3	H11	105.682	H12	C4	H13	106.443
H14	C5	H15	107.891	H14	C5	H16	107.891
H15	C5	H16	107.566

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B1B95/CEP-31G

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	-0.233
2	C	-0.092
3	C	-0.334
4	C	-0.162
5	C	-0.392
6	O	-0.112
7	H	0.169
8	H	0.135
9	H	0.135
10	H	0.131
11	H	0.131
12	H	0.104
13	H	0.104
14	H	0.162
15	H	0.127
16	H	0.127

	x	y	z	Total
	-3.232	-0.275	0.000	3.244
CHELPG
AIM
ESP

	x	y	z
x	8.343	-0.463	0.000
y	-0.463	8.974	0.000
z	0.000	0.000	6.217

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)