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	hartrees
Energy at 0K	-269.033827
Energy at 298.15K	-269.039404
HF Energy	-269.033827
Nuclear repulsion energy	193.647823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3145	4.89
2	A'	3202	3079	3.64
3	A'	3187	3065	5.16
4	A'	3167	3045	4.65
5	A'	3159	3037	3.76
6	A'	2909	2798	87.26
7	A'	1786	1718	428.24
8	A'	1719	1653	75.38
9	A'	1666	1602	26.29
10	A'	1441	1386	5.40
11	A'	1392	1339	0.15
12	A'	1313	1263	2.83
13	A'	1309	1258	2.81
14	A'	1251	1203	5.54
15	A'	1193	1147	30.30
16	A'	1143	1099	102.48
17	A'	960	923	5.67
18	A'	599	576	16.82
19	A'	434	417	0.52
20	A'	383	368	4.09
21	A'	149	143	6.60
22	A"	1047	1006	46.00
23	A"	1024	985	5.74
24	A"	994	956	21.16
25	A"	970	933	20.57
26	A"	889	855	9.20
27	A"	657	632	2.83
28	A"	288	277	7.43
29	A"	217	209	1.65
30	A"	98	94	3.08

Atom	x (Å)	y (Å)
C1	-1.096	-1.588
O2	-1.081	-2.803
C3	0.100	-0.746
C4	0.000	0.600
C5	1.123	1.513
C6	0.985	2.848
H7	-2.064	-1.031
H8	1.067	-1.255
H9	-1.000	1.048
H10	2.123	1.071
H11	-0.002	3.315
H12	1.849	3.512

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2142	1.4624	2.4471	3.8137	4.9004	1.1178	2.1884	2.6380	4.1755	5.0244	5.8896
O2	1.2142		2.3712	3.5699	4.8461	6.0167	2.0264	2.6477	3.8512	5.0272	6.2124	6.9614
C3	1.4624	2.3712		1.3498	2.4805	3.7021	2.1829	1.0925	2.1047	2.7198	4.0631	4.6038
C4	2.4471	3.5699	1.3498		1.4479	2.4549	2.6306	2.1394	1.0961	2.1751	2.7158	3.4498
C5	3.8137	4.8461	2.4805	1.4479		1.3425	4.0784	2.7683	2.1741	1.0933	2.1249	2.1267
C6	4.9004	6.0167	3.7021	2.4549	1.3425		4.9341	4.1039	2.6800	2.1109	1.0917	1.0897
H7	1.1178	2.0264	2.1829	2.6306	4.0784	4.9341		3.1394	2.3351	4.6856	4.8107	5.9960
H8	2.1884	2.6477	1.0925	2.1394	2.7683	4.1039	3.1394		3.0944	2.5543	4.6934	4.8305
H9	2.6380	3.8512	2.1047	1.0961	2.1741	2.6800	2.3351	3.0944		3.1238	2.4776	3.7671
H10	4.1755	5.0272	2.7198	2.1751	1.0933	2.1109	4.6856	2.5543	3.1238		3.0911	2.4565
H11	5.0244	6.2124	4.0631	2.7158	2.1249	1.0917	4.8107	4.6934	2.4776	3.0911		1.8615
H12	5.8896	6.9614	4.6038	3.4498	2.1267	1.0897	5.9960	4.8305	3.7671	2.4565	1.8615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.911	C1	C3	H8	117.122
O2	C1	C3	124.467	O2	C1	H7	120.621
C3	C1	H7	114.912	C3	C4	C5	124.864
C3	C4	H9	118.380	C4	C3	H8	121.967
C4	C5	C6	123.180	C4	C5	H10	117.038
C5	C4	H9	116.755	C5	C6	H11	121.259
C5	C6	H12	121.591	C6	C5	H10	119.782
H11	C6	H12	117.150

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBE1PBE/aug-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	0.535
2	O	-0.601
3	C	0.625
4	C	1.269
5	C	1.075
6	C	0.305
7	H	-0.303
8	H	-0.639
9	H	-0.730
10	H	-0.648
11	H	-0.462
12	H	-0.426

	x	y	z	Total
	1.041	4.159	0.000	4.288
CHELPG
AIM
ESP

	x	y	z
x	9.657	3.133	0.000
y	3.133	18.918	0.000
z	0.000	0.000	6.259

<r²>	242.369
(<r²>)^1/2	15.568

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)