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	hartrees
Energy at 0K	-269.171114
Energy at 298.15K	-269.176564
HF Energy	-269.171114
Nuclear repulsion energy	192.430744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3166	9.91
2	A'	3118	3092	10.80
3	A'	3104	3078	8.49
4	A'	3091	3064	9.67
5	A'	3075	3049	7.29
6	A'	2762	2738	143.22
7	A'	1721	1707	297.83
8	A'	1652	1638	60.56
9	A'	1609	1595	17.65
10	A'	1411	1399	3.75
11	A'	1371	1359	0.09
12	A'	1289	1278	2.29
13	A'	1280	1269	2.19
14	A'	1226	1215	4.43
15	A'	1164	1154	15.59
16	A'	1106	1096	103.98
17	A'	946	938	5.06
18	A'	591	586	15.15
19	A'	425	422	0.67
20	A'	378	375	3.50
21	A'	146	145	4.51
22	A"	1027	1018	32.38
23	A"	990	981	4.06
24	A"	958	949	6.20
25	A"	913	905	22.83
26	A"	857	850	5.52
27	A"	637	632	1.61
28	A"	279	277	4.69
29	A"	214	212	1.04
30	A"	93	92	1.91

Atom	x (Å)	y (Å)
C1	-1.100	-1.602
O2	-1.084	-2.825
C3	0.097	-0.750
C4	0.000	0.608
C5	1.125	1.522
C6	0.993	2.869
H7	-2.073	-1.026
H8	1.070	-1.259
H9	-1.005	1.059
H10	2.128	1.074
H11	0.002	3.342
H12	1.865	3.531

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2235	1.4691	2.4683	3.8349	4.9360	1.1305	2.1971	2.6624	4.1929	5.0652	5.9278
O2	1.2235		2.3876	3.6001	4.8759	6.0606	2.0532	2.6633	3.8848	5.0517	6.2621	7.0071
C3	1.4691	2.3876		1.3613	2.4935	3.7278	2.1870	1.0985	2.1182	2.7300	4.0931	4.6319
C4	2.4683	3.6001	1.3613		1.4492	2.4691	2.6390	2.1520	1.1019	2.1787	2.7342	3.4676
C5	3.8349	4.8759	2.4935	1.4492		1.3531	4.0881	2.7816	2.1796	1.0993	2.1383	2.1414
C6	4.9360	6.0606	3.7278	2.4691	1.3531		4.9560	4.1285	2.6958	2.1240	1.0978	1.0955
H7	1.1305	2.0532	2.1870	2.6390	4.0881	4.9560		3.1515	2.3419	4.6964	4.8355	6.0226
H8	2.1971	2.6633	1.0985	2.1520	2.7816	4.1285	3.1515		3.1115	2.5616	4.7235	4.8558
H9	2.6624	3.8848	2.1182	1.1019	2.1796	2.6958	2.3419	3.1115		3.1337	2.4956	3.7884
H10	4.1929	5.0517	2.7300	2.1787	1.0993	2.1240	4.6964	2.5616	3.1337		3.1089	2.4715
H11	5.0652	6.2621	4.0931	2.7342	2.1383	1.0978	4.8355	4.7235	2.4956	3.1089		1.8725
H12	5.9278	7.0071	4.6319	3.4676	2.1414	1.0955	6.0226	4.8558	3.7884	2.4715	1.8725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.359	C1	C3	H8	116.946
O2	C1	C3	124.689	O2	C1	H7	121.389
C3	C1	H7	113.922	C3	C4	C5	125.026
C3	C4	H9	118.243	C4	C3	H8	121.695
C4	C5	C6	123.515	C4	C5	H10	116.832
C5	C4	H9	116.731	C5	C6	H11	121.138
C5	C6	H12	121.620	C6	C5	H10	119.653
H11	C6	H12	117.242

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B97D3/cc-pVDZ

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	0.177
2	O	-0.207
3	C	-0.030
4	C	0.057
5	C	-0.022
6	C	0.046
7	H	-0.036
8	H	-0.010
9	H	-0.016
10	H	-0.013
11	H	0.022
12	H	0.031

	x	y	z	Total
	1.067	3.693	0.000	3.844
CHELPG
AIM
ESP

	x	y	z
x	9.082	3.196	0.000
y	3.196	18.057	0.000
z	0.000	0.000	3.594

<r²>	244.667
(<r²>)^1/2	15.642

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)