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	hartrees
Energy at 0K	-268.546803
Energy at 298.15K	-268.552224
HF Energy	-267.668595
Nuclear repulsion energy	193.333830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3341	3137	7.07
2	A'	3261	3063	3.12
3	A'	3246	3049	5.62
4	A'	3234	3037	5.54
5	A'	3210	3015	6.80
6	A'	3006	2824	84.17
7	A'	1734	1629	283.76
8	A'	1722	1617	6.66
9	A'	1660	1559	2.01
10	A'	1491	1400	3.16
11	A'	1437	1349	0.03
12	A'	1348	1266	1.13
13	A'	1340	1258	1.65
14	A'	1291	1212	1.87
15	A'	1223	1149	31.26
16	A'	1159	1089	81.60
17	A'	985	925	3.66
18	A'	605	568	12.24
19	A'	436	410	0.87
20	A'	387	363	4.24
21	A'	151	142	6.65
22	A"	1041	978	67.33
23	A"	1007	946	3.17
24	A"	977	917	4.83
25	A"	923	867	42.00
26	A"	837	786	5.71
27	A"	637	598	2.96
28	A"	266	250	9.37
29	A"	173	162	1.65
30	A"	86	81	2.81

Atom	x (Å)	y (Å)
C1	-1.106	-1.578
O2	-1.093	-2.810
C3	0.096	-0.745
C4	0.000	0.604
C5	1.134	1.508
C6	1.000	2.848
H7	-2.065	-1.029
H8	1.053	-1.251
H9	-0.989	1.056
H10	2.124	1.065
H11	0.024	3.314
H12	1.861	3.500

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2316	1.4622	2.4467	3.8133	4.9018	1.1049	2.1845	2.6365	4.1737	5.0205	5.8814
O2	1.2316		2.3821	3.5845	4.8579	6.0325	2.0288	2.6525	3.8668	5.0360	6.2242	6.9669
C3	1.4622	2.3821		1.3528	2.4808	3.7054	2.1791	1.0835	2.1025	2.7186	4.0596	4.5977
C4	2.4467	3.5845	1.3528		1.4498	2.4567	2.6327	2.1338	1.0874	2.1730	2.7095	3.4422
C5	3.8133	4.8579	2.4808	1.4498		1.3468	4.0825	2.7605	2.1706	1.0842	2.1198	2.1207
C6	4.9018	6.0325	3.7054	2.4567	1.3468		4.9421	4.0998	2.6776	2.1072	1.0819	1.0797
H7	1.1049	2.0288	2.1791	2.6327	4.0825	4.9421		3.1265	2.3458	4.6828	4.8186	5.9935
H8	2.1845	2.6525	1.0835	2.1338	2.7605	4.0998	3.1265		3.0816	2.5519	4.6798	4.8196
H9	2.6365	3.8668	2.1025	1.0874	2.1706	2.6776	2.3458	3.0816		3.1127	2.4745	3.7546
H10	4.1737	5.0360	2.7186	2.1730	1.0842	2.1072	4.6828	2.5519	3.1127		3.0765	2.4489
H11	5.0205	6.2242	4.0596	2.7095	2.1198	1.0819	4.8186	4.6798	2.4745	3.0765		1.8467
H12	5.8814	6.9669	4.5977	3.4422	2.1207	1.0797	5.9935	4.8196	3.7546	2.4489	1.8467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.669	C1	C3	H8	117.433
O2	C1	C3	124.099	O2	C1	H7	120.431
C3	C1	H7	115.470	C3	C4	C5	124.509
C3	C4	H9	118.589	C4	C3	H8	121.898
C4	C5	C6	122.863	C4	C5	H10	117.350
C5	C4	H9	116.903	C5	C6	H11	121.183
C5	C6	H12	121.453	C6	C5	H10	119.786
H11	C6	H12	117.364

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2=FULL/6-31+G**

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: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)