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	hartrees
Energy at 0K	-269.328233
Energy at 298.15K	-269.333776
HF Energy	-269.328233
Nuclear repulsion energy	193.459382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3124	9.26
2	A'	3187	3062	6.75
3	A'	3169	3044	6.87
4	A'	3159	3035	7.96
5	A'	3139	3016	6.28
6	A'	2880	2767	111.53
7	A'	1789	1718	318.06
8	A'	1710	1643	58.92
9	A'	1664	1599	25.68
10	A'	1466	1408	3.61
11	A'	1425	1369	0.36
12	A'	1330	1278	2.68
13	A'	1324	1272	1.85
14	A'	1268	1218	2.93
15	A'	1199	1152	28.00
16	A'	1130	1086	108.18
17	A'	969	931	5.06
18	A'	603	580	15.88
19	A'	432	415	0.58
20	A'	384	369	4.06
21	A'	149	144	5.59
22	A"	1059	1017	32.40
23	A"	1023	983	4.66
24	A"	992	953	10.61
25	A"	956	919	27.73
26	A"	882	847	6.58
27	A"	656	631	1.75
28	A"	284	273	5.75
29	A"	218	210	1.19
30	A"	99	95	2.82

Atom	x (Å)	y (Å)
C1	-1.101	-1.592
O2	-1.084	-2.810
C3	0.095	-0.745
C4	0.000	0.602
C5	1.126	1.516
C6	0.994	2.852
H7	-2.065	-1.032
H8	1.057	-1.252
H9	-0.994	1.053
H10	2.119	1.071
H11	0.016	3.325
H12	1.856	3.510

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2180	1.4658	2.4546	3.8233	4.9127	1.1146	2.1847	2.6465	4.1789	5.0423	5.8972
O2	1.2180		2.3777	3.5795	4.8572	6.0305	2.0306	2.6471	3.8632	5.0319	6.2326	6.9701
C3	1.4658	2.3777		1.3499	2.4845	3.7070	2.1791	1.0876	2.1013	2.7194	4.0706	4.6049
C4	2.4546	3.5795	1.3499		1.4500	2.4596	2.6333	2.1342	1.0913	2.1706	2.7233	3.4501
C5	3.8233	4.8572	2.4845	1.4500		1.3420	4.0832	2.7692	2.1696	1.0887	2.1223	2.1237
C6	4.9127	6.0305	3.7070	2.4596	1.3420		4.9438	4.1043	2.6813	2.1060	1.0869	1.0848
H7	1.1146	2.0306	2.1791	2.6333	4.0832	4.9438		3.1297	2.3436	4.6832	4.8286	6.0006
H8	2.1847	2.6471	1.0876	2.1342	2.7692	4.1043	3.1297		3.0851	2.5548	4.6943	4.8289
H9	2.6465	3.8632	2.1013	1.0913	2.1696	2.6813	2.3436	3.0851		3.1132	2.4869	3.7634
H10	4.1789	5.0319	2.7194	2.1706	1.0887	2.1060	4.6832	2.5548	3.1132		3.0829	2.4530
H11	5.0423	6.2326	4.0706	2.7233	2.1223	1.0869	4.8286	4.6943	2.4869	3.0829		1.8496
H12	5.8972	6.9701	4.6049	3.4501	2.1237	1.0848	6.0006	4.8289	3.7634	2.4530	1.8496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.272	C1	C3	H8	116.872
O2	C1	C3	124.478	O2	C1	H7	120.979
C3	C1	H7	114.543	C3	C4	C5	125.048
C3	C4	H9	118.423	C4	C3	H8	121.856
C4	C5	C6	123.467	C4	C5	H10	116.802
C5	C4	H9	116.529	C5	C6	H11	121.449
C5	C6	H12	121.756	C6	C5	H10	119.731
H11	C6	H12	116.795

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYP/6-31G**

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	0.278
2	O	-0.423
3	C	-0.121
4	C	-0.050
5	C	-0.033
6	C	-0.237
7	H	0.057
8	H	0.106
9	H	0.097
10	H	0.099
11	H	0.111
12	H	0.117

	x	y	z	Total
	1.006	3.880	0.000	4.008
CHELPG
AIM
ESP

	x	y	z
x	8.227	2.891	0.000
y	2.891	17.120	0.000
z	0.000	0.000	3.160

<r²>	242.566
(<r²>)^1/2	15.575

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)