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	hartrees
Energy at 0K	-270.187889
Energy at 298.15K	-270.198697
Nuclear repulsion energy	230.315285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	2999	30.78
2	A'	3072	2947	22.61
3	A'	3050	2927	19.06
4	A'	3043	2920	19.07
5	A'	3030	2907	14.95
6	A'	2909	2791	156.37
7	A'	1748	1677	78.98
8	A'	1564	1500	9.16
9	A'	1547	1484	5.07
10	A'	1536	1473	1.24
11	A'	1494	1433	22.44
12	A'	1456	1397	6.96
13	A'	1439	1381	6.21
14	A'	1400	1343	1.48
15	A'	1378	1322	10.34
16	A'	1306	1253	21.30
17	A'	1149	1102	19.16
18	A'	1075	1032	1.06
19	A'	1037	995	1.18
20	A'	934	896	0.28
21	A'	897	861	16.12
22	A'	699	671	9.93
23	A'	402	386	2.21
24	A'	297	285	4.98
25	A'	141	135	5.37
26	A"	3129	3002	62.05
27	A"	3115	2988	1.05
28	A"	3075	2950	3.48
29	A"	3060	2935	4.31
30	A"	1559	1496	10.25
31	A"	1364	1309	0.16
32	A"	1347	1293	0.00
33	A"	1269	1217	0.00
34	A"	1181	1133	0.48
35	A"	1013	972	1.06
36	A"	883	847	0.94
37	A"	763	732	2.68
38	A"	691	663	9.09
39	A"	240	230	0.00
40	A"	195	187	0.69
41	A"	110	105	1.31
42	A"	53	51	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.775	-2.075	0.000
C2	-0.415	-1.144	0.000
C3	0.000	0.330	0.000
C4	-1.206	1.285	0.000
C5	-0.765	2.759	0.000
O6	1.948	-1.703	0.000
H7	0.506	-3.151	0.000
H8	-1.034	-1.382	0.881
H9	-1.034	-1.382	-0.881
H10	0.627	0.525	-0.880
H11	0.627	0.525	0.880
H12	-1.828	1.086	0.885
H13	-1.828	1.086	-0.885
H14	-1.630	3.432	0.000
H15	-0.159	2.978	-0.888
H16	-0.159	2.978	0.888

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5106	2.5272	3.9006	5.0736	1.2306	1.1091	2.1279	2.1279	2.7487	2.7487	4.1895	4.1895	6.0097	5.2152	5.2152
C2	1.5106		1.5319	2.5549	3.9192	2.4277	2.2082	1.1023	1.1023	2.1553	2.1553	2.7847	2.7847	4.7352	4.2250	4.2250
C3	2.5272	1.5319		1.5383	2.5464	2.8155	3.5182	2.1855	2.1855	1.0976	1.0976	2.1670	2.1670	3.5042	2.7974	2.7974
C4	3.9006	2.5549	1.5383		1.5389	4.3443	4.7552	2.8136	2.8136	2.1709	2.1709	1.0994	1.0994	2.1888	2.1801	2.1801
C5	5.0736	3.9192	2.5464	1.5389		5.2218	6.0456	4.2422	4.2422	2.7756	2.7756	2.1707	2.1707	1.0964	1.0971	1.0971
O6	1.2306	2.4277	2.8155	4.3443	5.2218		2.0435	3.1256	3.1256	2.7349	2.7349	4.7767	4.7767	6.2586	5.2095	5.2095
H7	1.1091	2.2082	3.5182	4.7552	6.0456	2.0435		2.5057	2.5057	3.7818	3.7818	4.9180	4.9180	6.9215	6.2292	6.2292
H8	2.1279	1.1023	2.1855	2.8136	4.2422	3.1256	2.5057		1.7611	3.0810	2.5288	2.5926	3.1364	4.9301	4.7859	4.4471
H9	2.1279	1.1023	2.1855	2.8136	4.2422	3.1256	2.5057	1.7611		2.5288	3.0810	3.1364	2.5926	4.9301	4.4471	4.7859
H10	2.7487	2.1553	1.0976	2.1709	2.7756	2.7349	3.7818	3.0810	2.5288		1.7592	3.0750	2.5186	3.7846	2.5764	3.1244
H11	2.7487	2.1553	1.0976	2.1709	2.7756	2.7349	3.7818	2.5288	3.0810	1.7592		2.5186	3.0750	3.7846	3.1244	2.5764
H12	4.1895	2.7847	2.1670	1.0994	2.1707	4.7767	4.9180	2.5926	3.1364	3.0750	2.5186		1.7690	2.5151	3.0835	2.5233
H13	4.1895	2.7847	2.1670	1.0994	2.1707	4.7767	4.9180	3.1364	2.5926	2.5186	3.0750	1.7690		2.5151	2.5233	3.0835
H14	6.0097	4.7352	3.5042	2.1888	1.0964	6.2586	6.9215	4.9301	4.9301	3.7846	3.7846	2.5151	2.5151		1.7775	1.7775
H15	5.2152	4.2250	2.7974	2.1801	1.0971	5.2095	6.2292	4.7859	4.4471	2.5764	3.1244	3.0835	2.5233	1.7775		1.7758
H16	5.2152	4.2250	2.7974	2.1801	1.0971	5.2095	6.2292	4.4471	4.7859	3.1244	2.5764	2.5233	3.0835	1.7775	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.326	C1	C2	H8	108.035
C1	C2	H9	108.035	C2	C1	O6	124.343
C2	C1	H7	114.025	C2	C3	C4	112.640
C2	C3	H10	108.982	C2	C3	H11	108.982
C3	C2	H8	111.072	C3	C2	H9	111.072
C3	C4	C5	111.689	C3	C4	H12	109.354
C3	C4	H13	109.354	C4	C3	H10	109.761
C4	C3	H11	109.761	C4	C5	H14	111.202
C4	C5	H15	110.474	C4	C5	H16	110.474
C5	C4	H12	109.600	C5	C4	H13	109.600
O6	C1	H7	121.632	H8	C2	H9	106.031
H10	C3	H11	106.523	H12	C4	H13	107.133
H14	C5	H15	108.264	H14	C5	H16	108.264
H15	C5	H16	108.061

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3PW91/3-21G*

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	0.253
2	C	-0.550
3	C	-0.397
4	C	-0.433
5	C	-0.614
6	O	-0.420
7	H	0.177
8	H	0.241
9	H	0.241
10	H	0.227
11	H	0.227
12	H	0.208
13	H	0.208
14	H	0.209
15	H	0.211
16	H	0.211

	x	y	z	Total
	-2.464	-0.164	0.000	2.469
CHELPG
AIM
ESP

	x	y	z
x	7.955	-0.345	0.000
y	-0.345	8.817	0.000
z	0.000	0.000	6.191

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)