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	hartrees
Energy at 0K	-269.325890
Energy at 298.15K	-269.331353
HF Energy	-269.325890
Nuclear repulsion energy	192.831261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3142	9.10
2	A'	3084	3075	9.59
3	A'	3068	3058	4.49
4	A'	3065	3056	10.99
5	A'	3040	3031	5.73
6	A'	2759	2751	120.24
7	A'	1672	1667	282.68
8	A'	1619	1614	67.49
9	A'	1586	1581	30.24
10	A'	1424	1419	3.78
11	A'	1372	1367	0.99
12	A'	1298	1294	1.42
13	A'	1284	1281	1.77
14	A'	1237	1234	1.58
15	A'	1167	1163	27.38
16	A'	1088	1085	111.69
17	A'	946	943	3.87
18	A'	591	590	15.16
19	A'	422	420	0.70
20	A'	377	376	3.46
21	A'	147	146	5.23
22	A"	1023	1020	43.46
23	A"	986	984	1.38
24	A"	959	956	11.75
25	A"	924	921	25.33
26	A"	863	860	7.06
27	A"	638	636	2.27
28	A"	277	276	5.74
29	A"	215	214	1.21
30	A"	96	96	2.39

Atom	x (Å)	y (Å)
C1	-1.104	-1.597
O2	-1.086	-2.822
C3	0.090	-0.745
C4	0.000	0.608
C5	1.126	1.520
C6	1.003	2.862
H7	-2.075	-1.039
H8	1.054	-1.254
H9	-0.996	1.060
H10	2.121	1.072
H11	0.026	3.343
H12	1.872	3.514

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2252	1.4665	2.4663	3.8323	4.9315	1.1192	2.1858	2.6596	4.1868	5.0672	5.9148
O2	1.2252		2.3863	3.5980	4.8725	6.0553	2.0389	2.6533	3.8836	5.0449	6.2641	6.9928
C3	1.4665	2.3863		1.3565	2.4908	3.7208	2.1839	1.0906	2.1070	2.7260	4.0884	4.6176
C4	2.4663	3.5980	1.3565		1.4485	2.4665	2.6488	2.1398	1.0940	2.1714	2.7345	3.4570
C5	3.8323	4.8725	2.4908	1.4485		1.3475	4.0973	2.7743	2.1710	1.0915	2.1291	2.1298
C6	4.9315	6.0553	3.7208	2.4665	1.3475		4.9684	4.1157	2.6909	2.1101	1.0892	1.0869
H7	1.1192	2.0389	2.1839	2.6488	4.0973	4.9684		3.1362	2.3601	4.6969	4.8589	6.0256
H8	2.1858	2.6533	1.0906	2.1398	2.7743	4.1157	3.1362		3.0920	2.5590	4.7101	4.8377
H9	2.6596	3.8836	2.1070	1.0940	2.1710	2.6909	2.3601	3.0920		3.1175	2.5005	3.7747
H10	4.1868	5.0449	2.7260	2.1714	1.0915	2.1101	4.6969	2.5590	3.1175		3.0897	2.4549
H11	5.0672	6.2641	4.0884	2.7345	2.1291	1.0892	4.8589	4.7101	2.5005	3.0897		1.8543
H12	5.9148	6.9928	4.6176	3.4570	2.1298	1.0869	6.0256	4.8377	3.7747	2.4549	1.8543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.717	C1	C3	H8	116.710
O2	C1	C3	124.636	O2	C1	H7	120.777
C3	C1	H7	114.586	C3	C4	C5	125.210
C3	C4	H9	118.203	C4	C3	H8	121.574
C4	C5	C6	123.769	C4	C5	H10	116.802
C5	C4	H9	116.588	C5	C6	H11	121.434
C5	C6	H12	121.683	C6	C5	H10	119.429
H11	C6	H12	116.882

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: BLYP/cc-pVTZ

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	0.114
2	O	-0.251
3	C	-0.087
4	C	-0.057
5	C	-0.025
6	C	-0.231
7	H	0.024
8	H	0.103
9	H	0.092
10	H	0.102
11	H	0.104
12	H	0.111

	x	y	z	Total
	1.098	3.948	0.000	4.098
CHELPG
AIM
ESP

	x	y	z
x	9.658	3.416	0.000
y	3.416	18.897	0.000
z	0.000	0.000	4.896

<r²>	244.830
(<r²>)^1/2	15.647

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)