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	hartrees
Energy at 0K	-271.877955
Energy at 298.15K	-271.888729
Nuclear repulsion energy	230.833614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2984	38.91
2	A'	3034	2933	36.00
3	A'	3023	2922	22.21
4	A'	3005	2905	27.65
5	A'	2992	2892	20.30
6	A'	2857	2761	159.26
7	A'	1810	1749	159.31
8	A'	1513	1462	8.38
9	A'	1498	1448	0.39
10	A'	1489	1440	1.00
11	A'	1449	1401	15.38
12	A'	1420	1372	10.19
13	A'	1418	1370	3.09
14	A'	1403	1357	3.63
15	A'	1372	1326	15.31
16	A'	1289	1246	4.91
17	A'	1135	1097	10.40
18	A'	1067	1031	0.98
19	A'	1034	999	3.30
20	A'	917	886	0.45
21	A'	889	859	15.18
22	A'	691	668	13.41
23	A'	394	381	2.17
24	A'	291	281	3.94
25	A'	137	132	5.13
26	A"	3083	2980	68.27
27	A"	3066	2964	16.09
28	A"	3026	2925	7.18
29	A"	3009	2909	8.95
30	A"	1500	1449	6.88
31	A"	1335	1290	0.20
32	A"	1313	1269	0.09
33	A"	1241	1199	0.03
34	A"	1162	1123	0.20
35	A"	983	950	0.57
36	A"	861	832	0.07
37	A"	748	723	1.99
38	A"	670	647	3.02
39	A"	234	226	0.00
40	A"	182	176	1.31
41	A"	111	108	1.01
42	A"	69	67	2.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.847	-2.056	0.000
C2	-0.339	-1.128	0.000
C3	0.000	0.357	0.000
C4	-1.240	1.253	0.000
C5	-0.900	2.742	0.000
O6	2.000	-1.708	0.000
H7	0.588	-3.136	0.000
H8	-0.953	-1.400	0.868
H9	-0.953	-1.400	-0.868
H10	0.620	0.583	-0.871
H11	0.620	0.583	0.871
H12	-1.855	1.020	0.874
H13	-1.855	1.020	-0.874
H14	-1.801	3.356	0.000
H15	-0.314	3.012	-0.881
H16	-0.314	3.012	0.881

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5055	2.5575	3.9116	5.1060	1.2041	1.1112	2.1040	2.1040	2.7879	2.7879	4.1866	4.1866	6.0255	5.2733	5.2733
C2	1.5055		1.5238	2.5457	3.9109	2.4095	2.2114	1.0976	1.0976	2.1462	2.1462	2.7712	2.7712	4.7173	4.2333	4.2333
C3	2.5575	1.5238		1.5291	2.5488	2.8749	3.5428	2.1793	2.1793	1.0925	1.0925	2.1554	2.1554	3.4984	2.8146	2.8146
C4	3.9116	2.5457	1.5291		1.5278	4.3886	4.7542	2.8052	2.8052	2.1599	2.1599	1.0944	1.0944	2.1775	2.1747	2.1747
C5	5.1060	3.9109	2.5488	1.5278		5.3114	6.0637	4.2320	4.2320	2.7803	2.7803	2.1550	2.1550	1.0908	1.0918	1.0918
O6	1.2041	2.4095	2.8749	4.3886	5.3114		2.0086	3.0939	3.0939	2.8124	2.8124	4.8030	4.8030	6.3321	5.3298	5.3298
H7	1.1112	2.2114	3.5428	4.7542	6.0637	2.0086		2.4790	2.4790	3.8199	3.8199	4.8997	4.8997	6.9183	6.2763	6.2763
H8	2.1040	1.0976	2.1793	2.8052	4.2320	3.0939	2.4790		1.7357	3.0707	2.5313	2.5820	3.1147	4.9083	4.7886	4.4580
H9	2.1040	1.0976	2.1793	2.8052	4.2320	3.0939	2.4790	1.7357		2.5313	3.0707	3.1147	2.5820	4.9083	4.4580	4.7886
H10	2.7879	2.1462	1.0925	2.1599	2.7803	2.8124	3.8199	3.0707	2.5313		1.7412	3.0601	2.5138	3.7832	2.6026	3.1369
H11	2.7879	2.1462	1.0925	2.1599	2.7803	2.8124	3.8199	2.5313	3.0707	1.7412		2.5138	3.0601	3.7832	3.1369	2.6026
H12	4.1866	2.7712	2.1554	1.0944	2.1550	4.8030	4.8997	2.5820	3.1147	3.0601	2.5138		1.7486	2.4955	3.0703	2.5194
H13	4.1866	2.7712	2.1554	1.0944	2.1550	4.8030	4.8997	3.1147	2.5820	2.5138	3.0601	1.7486		2.4955	2.5194	3.0703
H14	6.0255	4.7173	3.4984	2.1775	1.0908	6.3321	6.9183	4.9083	4.9083	3.7832	3.7832	2.4955	2.4955		1.7625	1.7625
H15	5.2733	4.2333	2.8146	2.1747	1.0918	5.3298	6.2763	4.7886	4.4580	2.6026	3.1369	3.0703	2.5194	1.7625		1.7611
H16	5.2733	4.2333	2.8146	2.1747	1.0918	5.3298	6.2763	4.4580	4.7886	3.1369	2.6026	2.5194	3.0703	1.7625	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.182	C1	C2	H8	106.803
C1	C2	H9	106.803	C2	C1	O6	125.181
C2	C1	H7	114.528	C2	C3	C4	112.997
C2	C3	H10	109.119	C2	C3	H11	109.119
C3	C2	H8	111.434	C3	C2	H9	111.434
C3	C4	C5	112.984	C3	C4	H12	109.363
C3	C4	H13	109.363	C4	C3	H10	109.834
C4	C3	H11	109.834	C4	C5	H14	111.429
C4	C5	H15	111.142	C4	C5	H16	111.142
C5	C4	H12	109.427	C5	C4	H13	109.427
O6	C1	H7	120.291	H8	C2	H9	104.492
H10	C3	H11	105.672	H12	C4	H13	106.039
H14	C5	H15	107.714	H14	C5	H16	107.714
H15	C5	H16	107.517

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3LYP/cc-pVTZ

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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Number	Element	Mulliken
1	C	0.109
2	C	-0.170
3	C	-0.135
4	C	-0.150
5	C	-0.302
6	O	-0.254
7	H	0.061
8	H	0.100
9	H	0.100
10	H	0.095
11	H	0.095
12	H	0.083
13	H	0.083
14	H	0.098
15	H	0.093
16	H	0.093

	x	y	z	Total
	-2.656	-0.054	0.000	2.656
CHELPG
AIM
ESP

	x	y	z
x	9.658	-0.560	0.000
y	-0.560	10.998	0.000
z	0.000	0.000	7.616

<r²>	253.111
(<r²>)^1/2	15.909

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)