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	hartrees
Energy at 0K	-268.558546
Energy at 298.15K	-268.564074
HF Energy	-267.673158
Nuclear repulsion energy	192.656971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3105	8.10
2	A'	3239	3046	3.96
3	A'	3222	3030	5.63
4	A'	3201	3010	5.73
5	A'	3194	3003	5.56
6	A'	2976	2798	94.85
7	A'	1871	1759	236.91
8	A'	1759	1654	11.13
9	A'	1693	1592	9.35
10	A'	1469	1381	2.97
11	A'	1436	1350	3.32
12	A'	1327	1248	2.43
13	A'	1325	1246	3.91
14	A'	1264	1188	1.77
15	A'	1198	1127	21.12
16	A'	1140	1072	67.77
17	A'	970	912	2.88
18	A'	603	567	13.54
19	A'	433	408	0.54
20	A'	383	360	4.07
21	A'	149	140	5.57
22	A"	1055	992	36.17
23	A"	1034	972	12.54
24	A"	998	938	4.36
25	A"	949	892	30.22
26	A"	867	815	4.86
27	A"	653	614	2.03
28	A"	279	262	6.81
29	A"	202	190	1.46
30	A"	95	89	2.66

Atom	x (Å)	y (Å)
C1	-1.129	-1.593
O2	-1.115	-2.802
C3	0.089	-0.748
C4	0.000	0.602
C5	1.152	1.510
C6	1.030	2.853
H7	-2.091	-1.022
H8	1.053	-1.267
H9	-0.995	1.067
H10	2.146	1.050
H11	0.046	3.334
H12	1.906	3.506

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2094	1.4820	2.4675	3.8505	4.9422	1.1184	2.2061	2.6634	4.2081	5.0646	5.9333
O2	1.2094		2.3808	3.5815	4.8713	6.0482	2.0297	2.6565	3.8711	5.0468	6.2446	6.9938
C3	1.4820	2.3808		1.3526	2.4955	3.7221	2.1971	1.0947	2.1143	2.7320	4.0820	4.6256
C4	2.4675	3.5815	1.3526		1.4669	2.4760	2.6473	2.1447	1.0983	2.1927	2.7326	3.4739
C5	3.8505	4.8713	2.4955	1.4669		1.3490	4.1142	2.7783	2.1918	1.0957	2.1331	2.1337
C6	4.9422	6.0482	3.7221	2.4760	1.3490		4.9757	4.1201	2.6996	2.1213	1.0948	1.0927
H7	1.1184	2.0297	2.1971	2.6473	4.1142	4.9757		3.1534	2.3596	4.7166	4.8519	6.0398
H8	2.2061	2.6565	1.0947	2.1447	2.7783	4.1201	3.1534		3.1051	2.5614	4.7095	4.8481
H9	2.6634	3.8711	2.1143	1.0983	2.1918	2.6996	2.3596	3.1051		3.1411	2.4940	3.7896
H10	4.2081	5.0468	2.7320	2.1927	1.0957	2.1213	4.7166	2.5614	3.1411		3.1030	2.4677
H11	5.0646	6.2446	4.0820	2.7326	2.1331	1.0948	4.8519	4.7095	2.4940	3.1030		1.8682
H12	5.9333	6.9938	4.6256	3.4739	2.1337	1.0927	6.0398	4.8481	3.7896	2.4677	1.8682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.964	C1	C3	H8	116.973
O2	C1	C3	124.088	O2	C1	H7	121.318
C3	C1	H7	114.594	C3	C4	C5	124.474
C3	C4	H9	118.870	C4	C3	H8	122.063
C4	C5	C6	123.057	C4	C5	H10	116.917
C5	C4	H9	116.656	C5	C6	H11	121.229
C5	C6	H12	121.468	C6	C5	H10	120.026
H11	C6	H12	117.303

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP3=FULL/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: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)