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	hartrees
Energy at 0K	-268.559919
Energy at 298.15K	-268.565399
HF Energy	-267.671595
Nuclear repulsion energy	192.037519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3137	9.12
2	A'	3207	3077	4.69
3	A'	3191	3062	5.68
4	A'	3170	3041	7.73
5	A'	3163	3034	5.14
6	A'	2929	2810	104.00
7	A'	1804	1730	282.30
8	A'	1739	1668	9.51
9	A'	1670	1602	9.66
10	A'	1458	1399	2.63
11	A'	1419	1361	2.07
12	A'	1318	1265	2.64
13	A'	1317	1263	3.50
14	A'	1256	1205	1.83
15	A'	1189	1141	22.98
16	A'	1126	1080	75.45
17	A'	963	924	2.70
18	A'	596	572	12.24
19	A'	428	411	0.67
20	A'	380	365	3.97
21	A'	148	142	5.22
22	A"	1042	1000	35.03
23	A"	1022	980	13.78
24	A"	989	949	2.91
25	A"	942	903	27.94
26	A"	858	823	5.41
27	A"	645	619	1.98
28	A"	276	265	6.51
29	A"	197	189	1.34
30	A"	92	89	2.62

Atom	x (Å)	y (Å)
C1	-1.126	-1.598
O2	-1.113	-2.816
C3	0.092	-0.749
C4	0.000	0.603
C5	1.151	1.518
C6	1.024	2.864
H7	-2.091	-1.024
H8	1.060	-1.267
H9	-0.999	1.067
H10	2.150	1.060
H11	0.037	3.343
H12	1.901	3.521

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2175	1.4854	2.4732	3.8597	4.9538	1.1226	2.2115	2.6686	4.2190	5.0768	5.9477
O2	1.2175		2.3923	3.5958	4.8893	6.0689	2.0412	2.6684	3.8847	5.0663	6.2655	7.0173
C3	1.4854	2.3923		1.3560	2.5021	3.7320	2.2007	1.0976	2.1192	2.7398	4.0932	4.6379
C4	2.4732	3.5958	1.3560		1.4700	2.4821	2.6497	2.1503	1.1011	2.1976	2.7402	3.4824
C5	3.8597	4.8893	2.5021	1.4700		1.3526	4.1197	2.7866	2.1964	1.0985	2.1389	2.1393
C6	4.9538	6.0689	3.7320	2.4821	1.3526		4.9823	4.1319	2.7058	2.1265	1.0976	1.0955
H7	1.1226	2.0412	2.2007	2.6497	4.1197	4.9823		3.1606	2.3594	4.7252	4.8581	6.0494
H8	2.2115	2.6684	1.0976	2.1503	2.7866	4.1319	3.1606		3.1128	2.5699	4.7231	4.8621
H9	2.6686	3.8847	2.1192	1.1011	2.1964	2.7058	2.3594	3.1128		3.1483	2.5005	3.7986
H10	4.2190	5.0663	2.7398	2.1976	1.0985	2.1265	4.7252	2.5699	3.1483		3.1110	2.4739
H11	5.0768	6.2655	4.0932	2.7402	2.1389	1.0976	4.8581	4.7231	2.5005	3.1110		1.8725
H12	5.9477	7.0173	4.6379	3.4824	2.1393	1.0955	6.0494	4.8621	3.7986	2.4739	1.8725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.943	C1	C3	H8	116.988
O2	C1	C3	124.224	O2	C1	H7	121.398
C3	C1	H7	114.378	C3	C4	C5	124.550
C3	C4	H9	118.823	C4	C3	H8	122.069
C4	C5	C6	123.075	C4	C5	H10	116.919
C5	C4	H9	116.627	C5	C6	H11	121.264
C5	C6	H12	121.471	C6	C5	H10	120.006
H11	C6	H12	117.265

All results from a given calculation for C₅H₆O (Pentadienal)

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)