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	hartrees
Energy at 0K	-269.385078
Energy at 298.15K	-269.390630
HF Energy	-269.385078
Nuclear repulsion energy	193.774798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3117	13.37
2	A'	3164	3058	11.01
3	A'	3148	3042	8.05
4	A'	3138	3032	12.31
5	A'	3121	3016	6.54
6	A'	2864	2768	125.35
7	A'	1774	1714	349.95
8	A'	1699	1642	59.53
9	A'	1654	1598	27.43
10	A'	1465	1416	4.93
11	A'	1422	1374	0.39
12	A'	1335	1290	1.26
13	A'	1325	1280	2.83
14	A'	1274	1231	1.96
15	A'	1198	1158	28.71
16	A'	1120	1083	115.02
17	A'	971	939	4.87
18	A'	606	586	16.42
19	A'	433	418	0.73
20	A'	388	375	4.35
21	A'	152	147	5.75
22	A"	1052	1016	48.23
23	A"	1020	986	6.14
24	A"	988	954	12.95
25	A"	950	918	34.06
26	A"	880	850	9.07
27	A"	654	632	3.02
28	A"	285	275	7.56
29	A"	216	209	1.25
30	A"	98	95	2.46

Atom	x (Å)	y (Å)
C1	-1.104	-1.592
O2	-1.086	-2.802
C3	0.091	-0.742
C4	0.000	0.602
C5	1.126	1.513
C6	1.002	2.846
H7	-2.070	-1.038
H8	1.050	-1.253
H9	-0.992	1.055
H10	2.119	1.067
H11	0.028	3.327
H12	1.866	3.500

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2109	1.4658	2.4554	3.8225	4.9117	1.1139	2.1804	2.6489	4.1776	5.0471	5.8943
O2	1.2109		2.3731	3.5733	4.8497	6.0220	2.0203	2.6394	3.8585	5.0244	6.2298	6.9596
C3	1.4658	2.3731		1.3465	2.4813	3.7016	2.1810	1.0872	2.0976	2.7175	4.0692	4.5982
C4	2.4554	3.5733	1.3465		1.4489	2.4577	2.6408	2.1312	1.0906	2.1693	2.7254	3.4470
C5	3.8225	4.8497	2.4813	1.4489		1.3388	4.0897	2.7667	2.1673	1.0880	2.1207	2.1201
C6	4.9117	6.0220	3.7016	2.4577	1.3388		4.9519	4.0990	2.6800	2.1008	1.0861	1.0840
H7	1.1139	2.0203	2.1810	2.6408	4.0897	4.9519		3.1278	2.3543	4.6881	4.8429	6.0072
H8	2.1804	2.6394	1.0872	2.1312	2.7667	4.0990	3.1278		3.0815	2.5539	4.6924	4.8220
H9	2.6489	3.8585	2.0976	1.0906	2.1673	2.6800	2.3543	3.0815		3.1108	2.4904	3.7613
H10	4.1776	5.0244	2.7175	2.1693	1.0880	2.1008	4.6881	2.5539	3.1108		3.0790	2.4459
H11	5.0471	6.2298	4.0692	2.7254	2.1207	1.0861	4.8429	4.6924	2.4904	3.0790		1.8466
H12	5.8943	6.9596	4.5982	3.4470	2.1201	1.0840	6.0072	4.8220	3.7613	2.4459	1.8466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.581	C1	C3	H8	116.526
O2	C1	C3	124.621	O2	C1	H7	120.625
C3	C1	H7	114.754	C3	C4	C5	125.115
C3	C4	H9	118.413	C4	C3	H8	121.893
C4	C5	C6	123.627	C4	C5	H10	116.823
C5	C4	H9	116.471	C5	C6	H11	121.630
C5	C6	H12	121.748	C6	C5	H10	119.550
H11	C6	H12	116.623

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	C	0.093
2	O	-0.299
3	C	-0.244
4	C	-0.170
5	C	-0.165
6	C	-0.411
7	H	0.146
8	H	0.209
9	H	0.203
10	H	0.203
11	H	0.213
12	H	0.220

	x	y	z	Total
	0.984	3.886	0.000	4.009
CHELPG
AIM
ESP

	x	y	z
x	8.523	2.888	0.000
y	2.888	17.496	0.000
z	0.000	0.000	3.899

<r²>	242.530
(<r²>)^1/2	15.573

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)