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	hartrees
Energy at 0K	-267.832753
Energy at 298.15K	-267.838374
HF Energy	-267.832753
Nuclear repulsion energy	193.096840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3124	8.88
2	A'	3197	3075	5.80
3	A'	3169	3049	6.22
4	A'	3160	3040	4.96
5	A'	3134	3015	4.50
6	A'	2878	2768	118.48
7	A'	1710	1645	139.10
8	A'	1692	1628	109.79
9	A'	1659	1596	11.79
10	A'	1503	1446	4.83
11	A'	1446	1391	1.93
12	A'	1370	1318	1.29
13	A'	1352	1300	2.57
14	A'	1303	1254	2.46
15	A'	1208	1162	12.72
16	A'	1104	1062	112.44
17	A'	989	951	5.05
18	A'	610	587	13.99
19	A'	439	422	0.63
20	A'	391	376	4.24
21	A'	153	147	4.31
22	A"	1070	1029	34.60
23	A"	1051	1011	19.78
24	A"	1008	969	31.72
25	A"	976	939	27.77
26	A"	906	872	11.56
27	A"	663	638	3.43
28	A"	290	279	7.08
29	A"	223	215	0.69
30	A"	104	100	1.55

Atom	x (Å)	y (Å)
C1	-1.091	-1.590
O2	-1.090	-2.825
C3	0.105	-0.743
C4	0.000	0.600
C5	1.123	1.522
C6	0.984	2.856
H7	-2.034	-1.002
H8	1.068	-1.244
H9	-0.995	1.047
H10	2.116	1.080
H11	0.003	3.324
H12	1.840	3.521

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2357	1.4661	2.4469	3.8190	4.9061	1.1106	2.1869	2.6385	4.1728	5.0340	5.8913
O2	1.2357		2.4011	3.5948	4.8778	6.0478	2.0533	2.6750	3.8736	5.0521	6.2455	6.9895
C3	1.4661	2.4011		1.3470	2.4826	3.7042	2.1548	1.0854	2.1008	2.7136	4.0677	4.6026
C4	2.4469	3.5948	1.3470		1.4524	2.4607	2.5894	2.1310	1.0907	2.1695	2.7235	3.4515
C5	3.8190	4.8778	2.4826	1.4524		1.3412	4.0417	2.7664	2.1702	1.0874	2.1212	2.1234
C6	4.9061	6.0478	3.7042	2.4607	1.3412		4.8980	4.1007	2.6808	2.1066	1.0863	1.0840
H7	1.1106	2.0533	2.1548	2.5894	4.0417	4.8980		3.1112	2.2976	4.6428	4.7816	5.9550
H8	2.1869	2.6750	1.0854	2.1310	2.7664	4.1007	3.1112		3.0828	2.5489	4.6901	4.8265
H9	2.6385	3.8736	2.1008	1.0907	2.1702	2.6808	2.2976	3.0828		3.1111	2.4860	3.7623
H10	4.1728	5.0521	2.7136	2.1695	1.0874	2.1066	4.6428	2.5489	3.1111		3.0822	2.4565
H11	5.0340	6.2455	4.0677	2.7235	2.1212	1.0863	4.7816	4.6901	2.4860	3.0822		1.8472
H12	5.8913	6.9895	4.6026	3.4515	2.1234	1.0840	5.9550	4.8265	3.7623	2.4565	1.8472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.816	C1	C3	H8	117.201
O2	C1	C3	125.207	O2	C1	H7	122.026
C3	C1	H7	112.768	C3	C4	C5	124.911
C3	C4	H9	118.657	C4	C3	H8	121.983
C4	C5	C6	123.441	C4	C5	H10	116.605
C5	C4	H9	116.432	C5	C6	H11	121.459
C5	C6	H12	121.866	C6	C5	H10	119.953
H11	C6	H12	116.676

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYP/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	0.245
2	O	-0.436
3	C	-0.258
4	C	-0.165
5	C	-0.188
6	C	-0.358
7	H	0.149
8	H	0.208
9	H	0.201
10	H	0.201
11	H	0.197
12	H	0.204

	x	y	z	Total
	0.990	3.688	0.000	3.818
CHELPG
AIM
ESP

	x	y	z
x	7.502	2.687	0.000
y	2.687	16.245	0.000
z	0.000	0.000	2.290

<r²>	243.188
(<r²>)^1/2	15.594

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)