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	hartrees
Energy at 0K	-268.518267
Energy at 298.15K	-268.523669
HF Energy	-267.668271
Nuclear repulsion energy	193.138132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3139	7.22
2	A'	3259	3065	3.18
3	A'	3244	3051	5.72
4	A'	3231	3039	5.56
5	A'	3208	3018	6.84
6	A'	3005	2826	84.28
7	A'	1730	1628	281.04
8	A'	1718	1616	8.23
9	A'	1656	1558	1.83
10	A'	1488	1400	3.10
11	A'	1434	1349	0.03
12	A'	1346	1266	1.18
13	A'	1338	1258	1.66
14	A'	1289	1212	1.78
15	A'	1222	1149	32.13
16	A'	1158	1089	80.94
17	A'	983	925	3.63
18	A'	604	568	12.24
19	A'	435	410	0.87
20	A'	386	363	4.23
21	A'	151	142	6.67
22	A"	1037	976	67.60
23	A"	1004	944	3.18
24	A"	973	915	4.68
25	A"	919	864	41.96
26	A"	831	782	5.59
27	A"	633	596	2.93
28	A"	265	249	9.40
29	A"	170	160	1.68
30	A"	85	80	2.78

Atom	x (Å)	y (Å)
C1	-1.109	-1.579
O2	-1.095	-2.812
C3	0.095	-0.746
C4	0.000	0.605
C5	1.136	1.508
C6	1.004	2.850
H7	-2.069	-1.029
H8	1.053	-1.253
H9	-0.990	1.058
H10	2.126	1.064
H11	0.026	3.317
H12	1.866	3.502

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2327	1.4638	2.4496	3.8174	4.9072	1.1058	2.1865	2.6399	4.1779	5.0261	5.8877
O2	1.2327		2.3839	3.5880	4.8623	6.0384	2.0307	2.6540	3.8713	5.0401	6.2306	6.9734
C3	1.4638	2.3839		1.3544	2.4834	3.7093	2.1816	1.0845	2.1049	2.7213	4.0637	4.6023
C4	2.4496	3.5880	1.3544		1.4514	2.4592	2.6363	2.1361	1.0884	2.1753	2.7122	3.4456
C5	3.8174	4.8623	2.4834	1.4514		1.3483	4.0877	2.7631	2.1728	1.0852	2.1219	2.1228
C6	4.9072	6.0384	3.7093	2.4592	1.3483		4.9485	4.1039	2.6803	2.1094	1.0829	1.0807
H7	1.1058	2.0307	2.1816	2.6363	4.0877	4.9485		3.1296	2.3498	4.6883	4.8249	6.0008
H8	2.1865	2.6540	1.0845	2.1361	2.7631	4.1039	3.1296		3.0847	2.5542	4.6844	4.8242
H9	2.6399	3.8713	2.1049	1.0884	2.1728	2.6803	2.3498	3.0847		3.1159	2.4770	3.7583
H10	4.1779	5.0401	2.7213	2.1753	1.0852	2.1094	4.6883	2.5542	3.1159		3.0796	2.4513
H11	5.0261	6.2306	4.0637	2.7122	2.1219	1.0829	4.8249	4.6844	2.4770	3.0796		1.8485
H12	5.8877	6.9734	4.6023	3.4456	2.1228	1.0807	6.0008	4.8242	3.7583	2.4513	1.8485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.681	C1	C3	H8	117.418
O2	C1	C3	124.048	O2	C1	H7	120.448
C3	C1	H7	115.504	C3	C4	C5	124.487
C3	C4	H9	118.603	C4	C3	H8	121.900
C4	C5	C6	122.849	C4	C5	H10	117.358
C5	C4	H9	116.910	C5	C6	H11	121.183
C5	C6	H12	121.442	C6	C5	H10	119.793
H11	C6	H12	117.375

All results from a given calculation for C₅H₆O (Pentadienal)

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

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)