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	hartrees
Energy at 0K	-269.318998
Energy at 298.15K	-269.324525
HF Energy	-269.318998
Nuclear repulsion energy	193.401463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3125	10.38
2	A'	3192	3065	7.73
3	A'	3173	3047	5.85
4	A'	3166	3041	10.81
5	A'	3144	3019	6.70
6	A'	2890	2775	115.67
7	A'	1790	1719	322.00
8	A'	1713	1645	58.62
9	A'	1667	1601	26.32
10	A'	1475	1416	3.44
11	A'	1433	1376	0.43
12	A'	1338	1285	2.44
13	A'	1331	1279	1.84
14	A'	1276	1226	2.19
15	A'	1206	1158	29.70
16	A'	1133	1088	107.64
17	A'	973	934	5.07
18	A'	604	580	15.99
19	A'	432	415	0.58
20	A'	384	369	4.09
21	A'	149	143	5.56
22	A"	1060	1018	33.33
23	A"	1024	983	5.00
24	A"	993	954	9.65
25	A"	955	917	30.11
26	A"	882	847	6.70
27	A"	656	630	1.83
28	A"	284	273	5.87
29	A"	218	210	1.18
30	A"	99	95	2.76

Atom	x (Å)	y (Å)
C1	-1.102	-1.592
O2	-1.084	-2.810
C3	0.094	-0.745
C4	0.000	0.602
C5	1.126	1.516
C6	0.995	2.852
H7	-2.066	-1.034
H8	1.057	-1.253
H9	-0.994	1.054
H10	2.120	1.071
H11	0.017	3.328
H12	1.857	3.512

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2179	1.4660	2.4558	3.8245	4.9146	1.1146	2.1846	2.6489	4.1800	5.0459	5.9000
O2	1.2179		2.3782	3.5808	4.8585	6.0324	2.0294	2.6473	3.8656	5.0330	6.2361	6.9730
C3	1.4660	2.3782		1.3503	2.4853	3.7082	2.1800	1.0882	2.1025	2.7202	4.0733	4.6072
C4	2.4558	3.5808	1.3503		1.4503	2.4603	2.6359	2.1351	1.0918	2.1712	2.7256	3.4518
C5	3.8245	4.8585	2.4853	1.4503		1.3425	4.0861	2.7703	2.1697	1.0893	2.1242	2.1253
C6	4.9146	6.0324	3.7082	2.4603	1.3425		4.9475	4.1060	2.6813	2.1071	1.0877	1.0856
H7	1.1146	2.0294	2.1800	2.6359	4.0861	4.9475		3.1304	2.3477	4.6858	4.8339	6.0052
H8	2.1846	2.6473	1.0882	2.1351	2.7703	4.1060	3.1304		3.0867	2.5557	4.6975	4.8317
H9	2.6489	3.8656	2.1025	1.0918	2.1697	2.6813	2.3477	3.0867		3.1140	2.4881	3.7643
H10	4.1800	5.0330	2.7202	2.1712	1.0893	2.1071	4.6858	2.5557	3.1140		3.0852	2.4550
H11	5.0459	6.2361	4.0733	2.7256	2.1242	1.0877	4.8339	4.6975	2.4881	3.0852		1.8499
H12	5.9000	6.9730	4.6072	3.4518	2.1253	1.0856	6.0052	4.8317	3.7643	2.4550	1.8499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.324	C1	C3	H8	116.813
O2	C1	C3	124.523	O2	C1	H7	120.868
C3	C1	H7	114.609	C3	C4	C5	125.056
C3	C4	H9	118.459	C4	C3	H8	121.862
C4	C5	C6	123.462	C4	C5	H10	116.795
C5	C4	H9	116.485	C5	C6	H11	121.522
C5	C6	H12	121.795	C6	C5	H10	119.742
H11	C6	H12	116.683

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYP/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	0.229
2	O	-0.415
3	C	-0.165
4	C	-0.099
5	C	-0.062
6	C	-0.338
7	H	0.098
8	H	0.152
9	H	0.143
10	H	0.144
11	H	0.155
12	H	0.160

	x	y	z	Total
	1.015	3.894	0.000	4.024
CHELPG
AIM
ESP

	x	y	z
x	8.167	2.900	0.000
y	2.900	17.065	0.000
z	0.000	0.000	3.085

<r²>	242.728
(<r²>)^1/2	15.580

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)