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	hartrees
Energy at 0K	-267.509602
Energy at 298.15K	-267.515241
HF Energy	-267.509602
Nuclear repulsion energy	193.497792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3139	6.01
2	A'	3221	3091	3.60
3	A'	3192	3064	5.10
4	A'	3177	3050	3.36
5	A'	3152	3025	4.13
6	A'	2908	2791	109.77
7	A'	1740	1670	180.65
8	A'	1716	1647	84.44
9	A'	1675	1607	10.49
10	A'	1500	1440	6.39
11	A'	1446	1388	1.12
12	A'	1369	1314	1.50
13	A'	1351	1297	2.20
14	A'	1302	1250	4.70
15	A'	1213	1165	10.24
16	A'	1122	1077	110.57
17	A'	994	954	7.31
18	A'	612	587	14.32
19	A'	444	426	0.55
20	A'	391	375	4.75
21	A'	153	147	4.44
22	A"	1075	1032	36.83
23	A"	1058	1015	26.29
24	A"	1015	975	47.27
25	A"	985	945	24.84
26	A"	914	877	13.96
27	A"	666	639	4.02
28	A"	292	281	8.40
29	A"	222	213	0.77
30	A"	104	100	1.52

Atom	x (Å)	y (Å)
C1	-1.082	-1.586
O2	-1.082	-2.819
C3	0.113	-0.744
C4	0.000	0.597
C5	1.117	1.520
C6	0.967	2.851
H7	-2.023	-0.997
H8	1.079	-1.241
H9	-0.998	1.039
H10	2.113	1.083
H11	-0.020	3.309
H12	1.818	3.523

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2329	1.4624	2.4361	3.8057	4.8875	1.1105	2.1883	2.6261	4.1635	5.0090	5.8748
O2	1.2329		2.3952	3.5830	4.8647	6.0292	2.0505	2.6761	3.8585	5.0437	6.2194	6.9737
C3	1.4624	2.3952		1.3451	2.4763	3.6948	2.1517	1.0860	2.1007	2.7086	4.0548	4.5945
C4	2.4361	3.5830	1.3451		1.4492	2.4532	2.5756	2.1309	1.0919	2.1686	2.7124	3.4452
C5	3.8057	4.8647	2.4763	1.4492		1.3395	4.0246	2.7614	2.1693	1.0882	2.1191	2.1219
C6	4.8875	6.0292	3.6948	2.4532	1.3395		4.8734	4.0938	2.6734	2.1074	1.0871	1.0847
H7	1.1105	2.0505	2.1517	2.5756	4.0246	4.8734		3.1118	2.2792	4.6302	4.7495	5.9320
H8	2.1883	2.6761	1.0860	2.1309	2.7614	4.0938	3.1118		3.0841	2.5439	4.6806	4.8207
H9	2.6261	3.8585	2.1007	1.0919	2.1693	2.6734	2.2792	3.0841		3.1120	2.4724	3.7558
H10	4.1635	5.0437	2.7086	2.1686	1.0882	2.1074	4.6302	2.5439	3.1120		3.0827	2.4573
H11	5.0090	6.2194	4.0548	2.7124	2.1191	1.0871	4.7495	4.6806	2.4724	3.0827		1.8504
H12	5.8748	6.9737	4.5945	3.4452	2.1219	1.0847	5.9320	4.8207	3.7558	2.4573	1.8504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.336	C1	C3	H8	117.577
O2	C1	C3	125.196	O2	C1	H7	122.010
C3	C1	H7	112.794	C3	C4	C5	124.754
C3	C4	H9	118.717	C4	C3	H8	122.087
C4	C5	C6	123.157	C4	C5	H10	116.727
C5	C4	H9	116.529	C5	C6	H11	121.330
C5	C6	H12	121.808	C6	C5	H10	120.117
H11	C6	H12	116.863

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	0.238
2	O	-0.448
3	C	-0.301
4	C	-0.198
5	C	-0.228
6	C	-0.407
7	H	0.176
8	H	0.243
9	H	0.233
10	H	0.235
11	H	0.225
12	H	0.232

	x	y	z	Total
	0.979	3.773	0.000	3.898
CHELPG
AIM
ESP

	x	y	z
x	7.390	2.574	0.000
y	2.574	16.139	0.000
z	0.000	0.000	2.305

<r²>	241.862
(<r²>)^1/2	15.552

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)