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	hartrees
Energy at 0K	-269.219771
Energy at 298.15K	-269.225295
HF Energy	-269.219771
Nuclear repulsion energy	193.688377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3129	7.64
2	A'	3200	3067	5.30
3	A'	3181	3049	6.93
4	A'	3168	3036	6.86
5	A'	3148	3017	6.58
6	A'	2889	2769	112.01
7	A'	1804	1729	327.64
8	A'	1718	1646	60.69
9	A'	1670	1600	25.03
10	A'	1460	1400	4.11
11	A'	1420	1361	0.35
12	A'	1326	1270	2.91
13	A'	1320	1265	2.19
14	A'	1264	1211	4.47
15	A'	1199	1149	24.55
16	A'	1138	1090	107.88
17	A'	967	927	5.96
18	A'	601	576	15.79
19	A'	432	414	0.50
20	A'	381	365	4.30
21	A'	147	141	5.62
22	A"	1056	1012	38.69
23	A"	1022	980	5.28
24	A"	989	948	13.29
25	A"	956	916	30.18
26	A"	879	842	7.78
27	A"	654	626	1.99
28	A"	284	272	6.43
29	A"	215	206	1.23
30	A"	98	94	2.67

Atom	x (Å)	y (Å)
C1	-1.094	-1.591
O2	-1.077	-2.807
C3	0.100	-0.745
C4	0.000	0.600
C5	1.120	1.516
C6	0.982	2.851
H7	-2.058	-1.030
H8	1.064	-1.250
H9	-0.997	1.046
H10	2.117	1.077
H11	0.001	3.319
H12	1.842	3.513

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2160	1.4635	2.4492	3.8159	4.9031	1.1150	2.1848	2.6392	4.1744	5.0306	5.8884
O2	1.2160		2.3741	3.5733	4.8499	6.0208	2.0294	2.6472	3.8542	5.0282	6.2200	6.9616
C3	1.4635	2.3741		1.3491	2.4813	3.7026	2.1769	1.0879	2.1006	2.7176	4.0654	4.6009
C4	2.4492	3.5733	1.3491		1.4474	2.4555	2.6257	2.1342	1.0919	2.1695	2.7188	3.4464
C5	3.8159	4.8499	2.4813	1.4474		1.3413	4.0729	2.7672	2.1684	1.0890	2.1216	2.1230
C6	4.9031	6.0208	3.7026	2.4555	1.3413		4.9301	4.1016	2.6779	2.1056	1.0872	1.0852
H7	1.1150	2.0294	2.1769	2.6257	4.0729	4.9301		3.1295	2.3323	4.6762	4.8121	5.9877
H8	2.1848	2.6472	1.0879	2.1342	2.7672	4.1016	3.1295		3.0852	2.5539	4.6910	4.8264
H9	2.6392	3.8542	2.1006	1.0919	2.1684	2.6779	2.3323	3.0852		3.1132	2.4818	3.7604
H10	4.1744	5.0282	2.7176	2.1695	1.0890	2.1056	4.6762	2.5539	3.1132		3.0827	2.4519
H11	5.0306	6.2200	4.0654	2.7188	2.1216	1.0872	4.8121	4.6910	2.4818	3.0827		1.8510
H12	5.8884	6.9616	4.6009	3.4464	2.1230	1.0852	5.9877	4.8264	3.7604	2.4519	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.052	C1	C3	H8	117.047
O2	C1	C3	124.501	O2	C1	H7	120.990
C3	C1	H7	114.508	C3	C4	C5	125.030
C3	C4	H9	118.375	C4	C3	H8	121.901
C4	C5	C6	123.375	C4	C5	H10	116.894
C5	C4	H9	116.595	C5	C6	H11	121.417
C5	C6	H12	121.718	C6	C5	H10	119.731
H11	C6	H12	116.866

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3PW91/6-31G**

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	0.264
2	O	-0.427
3	C	-0.161
4	C	-0.086
5	C	-0.068
6	C	-0.289
7	H	0.081
8	H	0.141
9	H	0.129
10	H	0.133
11	H	0.138
12	H	0.144

	x	y	z	Total
	1.005	3.909	0.000	4.036
CHELPG
AIM
ESP

	x	y	z
x	8.200	2.853	0.000
y	2.853	17.115	0.000
z	0.000	0.000	3.184

<r²>	241.726
(<r²>)^1/2	15.548

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)