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	hartrees
Energy at 0K	-269.224634
Energy at 298.15K	-269.230056
HF Energy	-269.224634
Nuclear repulsion energy	192.022012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3147	11.39
2	A'	3101	3077	10.32
3	A'	3084	3060	4.60
4	A'	3079	3056	13.03
5	A'	3053	3030	7.41
6	A'	2766	2745	127.76
7	A'	1696	1683	255.57
8	A'	1636	1623	57.15
9	A'	1598	1586	24.59
10	A'	1427	1416	2.98
11	A'	1384	1373	0.43
12	A'	1296	1286	2.09
13	A'	1286	1276	1.42
14	A'	1235	1226	2.09
15	A'	1169	1160	22.90
16	A'	1096	1087	104.58
17	A'	946	938	4.36
18	A'	587	583	14.57
19	A'	421	417	0.60
20	A'	374	371	3.43
21	A'	145	144	4.74
22	A"	1028	1020	30.03
23	A"	983	976	2.33
24	A"	956	949	6.23
25	A"	911	904	26.11
26	A"	854	847	5.07
27	A"	637	633	1.45
28	A"	278	276	4.50
29	A"	218	217	0.99
30	A"	98	97	2.26

Atom	x (Å)	y (Å)
C1	-1.106	-1.603
O2	-1.086	-2.835
C3	0.093	-0.750
C4	0.000	0.610
C5	1.128	1.526
C6	1.000	2.875
H7	-2.077	-1.037
H8	1.063	-1.259
H9	-1.001	1.063
H10	2.128	1.079
H11	0.017	3.355
H12	1.870	3.534

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2324	1.4713	2.4743	3.8447	4.9482	1.1245	2.1953	2.6679	4.2011	5.0837	5.9369
O2	1.2324		2.3958	3.6130	4.8916	6.0794	2.0531	2.6651	3.8990	5.0649	6.2880	7.0223
C3	1.4713	2.3958		1.3636	2.5005	3.7365	2.1894	1.0949	2.1174	2.7360	4.1057	4.6382
C4	2.4743	3.6130	1.3636		1.4529	2.4753	2.6515	2.1503	1.0986	2.1791	2.7446	3.4707
C5	3.8447	4.8916	2.5005	1.4529		1.3545	4.1043	2.7861	2.1789	1.0960	2.1395	2.1408
C6	4.9482	6.0794	3.7365	2.4753	1.3545		4.9773	4.1343	2.6996	2.1212	1.0937	1.0916
H7	1.1245	2.0531	2.1894	2.6515	4.1043	4.9773		3.1477	2.3597	4.7078	4.8662	6.0399
H8	2.1953	2.6651	1.0949	2.1503	2.7861	4.1343	3.1477		3.1063	2.5690	4.7309	4.8610
H9	2.6679	3.8990	2.1174	1.0986	2.1789	2.6996	2.3597	3.1063		3.1295	2.5084	3.7883
H10	4.2011	5.0649	2.7360	2.1791	1.0960	2.1212	4.7078	2.5690	3.1295		3.1046	2.4695
H11	5.0837	6.2880	4.1057	2.7446	2.1395	1.0937	4.8662	4.7309	2.5084	3.1046		1.8611
H12	5.9369	7.0223	4.6382	3.4707	2.1408	1.0916	6.0399	4.8610	3.7883	2.4695	1.8611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.527	C1	C3	H8	116.858
O2	C1	C3	124.547	O2	C1	H7	121.107
C3	C1	H7	114.346	C3	C4	C5	125.165
C3	C4	H9	118.224	C4	C3	H8	121.615
C4	C5	C6	123.659	C4	C5	H10	116.808
C5	C4	H9	116.611	C5	C6	H11	121.466
C5	C6	H12	121.761	C6	C5	H10	119.533
H11	C6	H12	116.774

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: BLYP/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	0.259
2	O	-0.398
3	C	-0.080
4	C	-0.028
5	C	-0.005
6	C	-0.207
7	H	0.035
8	H	0.080
9	H	0.073
10	H	0.075
11	H	0.095
12	H	0.100

	x	y	z	Total
	1.095	3.822	0.000	3.976
CHELPG
AIM
ESP

	x	y	z
x	8.728	3.300	0.000
y	3.300	17.846	0.000
z	0.000	0.000	3.189

<r²>	245.860
(<r²>)^1/2	15.680

All results from a given calculation for C5H6O (Pentadienal)

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

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)