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	hartrees
Energy at 0K	-268.864359
Energy at 298.15K
HF Energy	-268.665929
Nuclear repulsion energy	192.229661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3279	14.07
2	A'	3210	3210	7.36
3	A'	3189	3189	6.50
4	A'	3180	3180	11.12
5	A'	3153	3153	8.45
6	A'	2970	2970	103.78
7	A'	1712	1712	51.82
8	A'	1679	1679	177.29
9	A'	1637	1637	48.67
10	A'	1503	1503	7.69
11	A'	1436	1436	7.48
12	A'	1371	1371	0.87
13	A'	1354	1354	2.94
14	A'	1315	1315	0.71
15	A'	1231	1231	30.52
16	A'	1155	1155	87.68
17	A'	994	994	5.78
18	A'	610	610	15.40
19	A'	442	442	0.72
20	A'	389	389	5.14
21	A'	154	154	6.17
22	A"	1061	1061	55.20
23	A"	1023	1023	0.06
24	A"	1002	1002	21.26
25	A"	980	980	31.83
26	A"	892	892	9.46
27	A"	662	662	2.69
28	A"	282	282	8.08
29	A"	217	217	1.41
30	A"	101	101	3.36

Atom	x (Å)	y (Å)
C1	-1.125	-1.575
O2	-1.113	-2.827
C3	0.078	-0.744
C4	0.000	0.611
C5	1.146	1.509
C6	1.038	2.855
H7	-2.085	-1.027
H8	1.035	-1.260
H9	-0.986	1.079
H10	2.132	1.046
H11	0.070	3.349
H12	1.911	3.498

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2523	1.4616	2.4587	3.8297	4.9298	1.1058	2.1824	2.6581	4.1805	5.0668	5.9122
O2	1.2523		2.3993	3.6141	4.8890	6.0757	2.0463	2.6586	3.9088	5.0528	6.2884	7.0111
C3	1.4616	2.3993		1.3575	2.4933	3.7249	2.1811	1.0873	2.1111	2.7249	4.0929	4.6215
C4	2.4587	3.6141	1.3575		1.4556	2.4722	2.6517	2.1382	1.0918	2.1756	2.7385	3.4622
C5	3.8297	4.8890	2.4933	1.4556		1.3504	4.1073	2.7707	2.1752	1.0886	2.1315	2.1316
C6	4.9298	6.0757	3.7249	2.4722	1.3504		4.9824	4.1146	2.6929	2.1131	1.0868	1.0841
H7	1.1058	2.0463	2.1811	2.6517	4.1073	4.9824		3.1286	2.3757	4.6989	4.8778	6.0370
H8	2.1824	2.6586	1.0873	2.1382	2.7707	4.1146	3.1286		3.0914	2.5538	4.7085	4.8381
H9	2.6581	3.9088	2.1111	1.0918	2.1752	2.6929	2.3757	3.0914		3.1182	2.5034	3.7743
H10	4.1805	5.0528	2.7249	2.1756	1.0886	2.1131	4.6989	2.5538	3.1182		3.0903	2.4618
H11	5.0668	6.2884	4.0929	2.7385	2.1315	1.0868	4.8778	4.7085	2.5034	3.0903		1.8465
H12	5.9122	7.0111	4.6215	3.4622	2.1316	1.0841	6.0370	4.8381	3.7743	2.4618	1.8465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.374	C1	C3	H8	117.032
O2	C1	C3	124.093	O2	C1	H7	120.275
C3	C1	H7	115.632	C3	C4	C5	124.785
C3	C4	H9	118.666	C4	C3	H8	121.594
C4	C5	C6	123.488	C4	C5	H10	116.811
C5	C4	H9	116.549	C5	C6	H11	121.608
C5	C6	H12	121.842	C6	C5	H10	119.700
H11	C6	H12	116.550

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)