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	hartrees
Energy at 0K	-269.335885
Energy at 298.15K	-269.341444
HF Energy	-269.335885
Nuclear repulsion energy	193.111983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3144	7.16
2	A'	3172	3077	6.62
3	A'	3157	3062	6.30
4	A'	3142	3048	6.44
5	A'	3129	3035	5.11
6	A'	2852	2766	117.23
7	A'	1782	1728	329.46
8	A'	1702	1651	57.39
9	A'	1655	1605	20.87
10	A'	1437	1394	4.42
11	A'	1398	1356	0.47
12	A'	1312	1273	2.97
13	A'	1305	1266	2.74
14	A'	1247	1209	4.71
15	A'	1182	1147	20.31
16	A'	1125	1091	103.65
17	A'	962	933	5.38
18	A'	600	582	16.17
19	A'	431	418	0.58
20	A'	383	372	3.84
21	A'	149	145	5.17
22	A"	1051	1020	30.26
23	A"	1022	991	5.89
24	A"	989	959	9.37
25	A"	952	923	23.13
26	A"	883	857	6.27
27	A"	656	636	1.79
28	A"	286	277	5.38
29	A"	220	214	1.06
30	A"	100	97	2.35

Atom	x (Å)	y (Å)
C1	-1.104	-1.595
O2	-1.087	-2.811
C3	0.094	-0.746
C4	0.000	0.603
C5	1.128	1.517
C6	0.999	2.856
H7	-2.074	-1.028
H8	1.061	-1.259
H9	-1.000	1.056
H10	2.127	1.068
H11	0.014	3.332
H12	1.870	3.514

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2154	1.4684	2.4600	3.8300	4.9229	1.1233	2.1907	2.6539	4.1875	5.0523	5.9119
O2	1.2154		2.3783	3.5824	4.8614	6.0380	2.0376	2.6491	3.8681	5.0372	6.2402	6.9816
C3	1.4684	2.3783		1.3521	2.4881	3.7137	2.1856	1.0948	2.1083	2.7250	4.0785	4.6154
C4	2.4600	3.5824	1.3521		1.4518	2.4643	2.6381	2.1431	1.0980	2.1773	2.7289	3.4599
C5	3.8300	4.8614	2.4881	1.4518		1.3448	4.0898	2.7773	2.1770	1.0956	2.1293	2.1303
C6	4.9229	6.0380	3.7137	2.4643	1.3448		4.9521	4.1156	2.6893	2.1138	1.0941	1.0919
H7	1.1233	2.0376	2.1856	2.6381	4.0898	4.9521		3.1428	2.3448	4.6946	4.8337	6.0151
H8	2.1907	2.6491	1.0948	2.1431	2.7773	4.1156	3.1428		3.0999	2.5602	4.7090	4.8414
H9	2.6539	3.8681	2.1083	1.0980	2.1770	2.6893	2.3448	3.0999		3.1270	2.4908	3.7784
H10	4.1875	5.0372	2.7250	2.1773	1.0956	2.1138	4.6946	2.5602	3.1270		3.0968	2.4591
H11	5.0523	6.2402	4.0785	2.7289	2.1293	1.0941	4.8337	4.7090	2.4908	3.0968		1.8653
H12	5.9119	6.9816	4.6154	3.4599	2.1303	1.0919	6.0151	4.8414	3.7784	2.4591	1.8653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.366	C1	C3	H8	116.693
O2	C1	C3	124.519	O2	C1	H7	121.157
C3	C1	H7	114.324	C3	C4	C5	125.059
C3	C4	H9	118.373	C4	C3	H8	121.941
C4	C5	C6	123.534	C4	C5	H10	116.774
C5	C4	H9	116.568	C5	C6	H11	121.288
C5	C6	H12	121.567	C6	C5	H10	119.692
H11	C6	H12	117.144

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYP/cc-pVDZ

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	0.179
2	O	-0.206
3	C	-0.036
4	C	0.061
5	C	-0.023
6	C	0.043
7	H	-0.032
8	H	-0.009
9	H	-0.015
10	H	-0.013
11	H	0.021
12	H	0.031

	x	y	z	Total
	0.972	3.668	0.000	3.794
CHELPG
AIM
ESP

	x	y	z
x	8.673	2.859	0.000
y	2.859	17.420	0.000
z	0.000	0.000	3.550

<r²>	243.421
(<r²>)^1/2	15.602

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)