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	hartrees
Energy at 0K	-268.995701
Energy at 298.15K	-269.001231
HF Energy	-268.995701
Nuclear repulsion energy	193.904981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3121	7.20
2	A'	3219	3059	4.87
3	A'	3201	3042	5.93
4	A'	3190	3032	7.27
5	A'	3167	3010	6.48
6	A'	2920	2775	109.45
7	A'	1829	1738	341.60
8	A'	1738	1652	61.33
9	A'	1687	1603	24.84
10	A'	1474	1401	4.22
11	A'	1432	1361	0.64
12	A'	1337	1270	3.04
13	A'	1333	1266	2.28
14	A'	1275	1211	4.58
15	A'	1210	1149	25.27
16	A'	1150	1093	105.68
17	A'	974	926	6.37
18	A'	604	574	16.08
19	A'	435	413	0.48
20	A'	382	363	4.42
21	A'	148	140	5.63
22	A"	1063	1010	40.51
23	A"	1029	978	6.19
24	A"	997	947	13.03
25	A"	962	914	32.99
26	A"	884	840	8.28
27	A"	657	625	2.16
28	A"	286	272	6.79
29	A"	216	205	1.27
30	A"	98	93	2.62

Atom	x (Å)	y (Å)
C1	-1.092	-1.590
O2	-1.075	-2.803
C3	0.102	-0.745
C4	0.000	0.599
C5	1.119	1.515
C6	0.978	2.847
H7	-2.055	-1.031
H8	1.066	-1.250
H9	-0.997	1.045
H10	2.116	1.076
H11	-0.006	3.313
H12	1.835	3.514

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2133	1.4623	2.4457	3.8119	4.8961	1.1143	2.1839	2.6366	4.1708	5.0216	5.8830
O2	1.2133		2.3709	3.5675	4.8438	6.0118	2.0256	2.6447	3.8489	5.0228	6.2087	6.9546
C3	1.4623	2.3709		1.3471	2.4785	3.6974	2.1759	1.0882	2.0999	2.7152	4.0589	4.5975
C4	2.4457	3.5675	1.3471		1.4467	2.4522	2.6228	2.1334	1.0921	2.1691	2.7142	3.4444
C5	3.8119	4.8438	2.4785	1.4467		1.3397	4.0694	2.7655	2.1676	1.0892	2.1205	2.1226
C6	4.8961	6.0118	3.6974	2.4522	1.3397		4.9232	4.0981	2.6733	2.1057	1.0877	1.0856
H7	1.1143	2.0256	2.1759	2.6228	4.0694	4.9232		3.1287	2.3300	4.6731	4.8028	5.9819
H8	2.1839	2.6447	1.0882	2.1334	2.7655	4.0981	3.1287		3.0852	2.5518	4.6865	4.8250
H9	2.6366	3.8489	2.0999	1.0921	2.1676	2.6733	2.3300	3.0852		3.1128	2.4749	3.7565
H10	4.1708	5.0228	2.7152	2.1691	1.0892	2.1057	4.6731	2.5518	3.1128		3.0829	2.4538
H11	5.0216	6.2087	4.0589	2.7142	2.1205	1.0877	4.8028	4.6865	2.4749	3.0829		1.8513
H12	5.8830	6.9546	4.5975	3.4444	2.1226	1.0856	5.9819	4.8250	3.7565	2.4538	1.8513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.982	C1	C3	H8	117.042
O2	C1	C3	124.516	O2	C1	H7	120.923
C3	C1	H7	114.561	C3	C4	C5	124.991
C3	C4	H9	118.455	C4	C3	H8	121.976
C4	C5	C6	123.247	C4	C5	H10	116.896
C5	C4	H9	116.554	C5	C6	H11	121.400
C5	C6	H12	121.782	C6	C5	H10	119.857
H11	C6	H12	116.818

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBE1PBE/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	0.215
2	O	-0.417
3	C	-0.213
4	C	-0.138
5	C	-0.104
6	C	-0.390
7	H	0.126
8	H	0.189
9	H	0.178
10	H	0.181
11	H	0.184
12	H	0.190

	x	y	z	Total
	0.991	3.905	0.000	4.029
CHELPG
AIM
ESP

	x	y	z
x	8.035	2.768	0.000
y	2.768	16.902	0.000
z	0.000	0.000	3.109

<r²>	241.194
(<r²>)^1/2	15.530

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)