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	hartrees
Energy at 0K	-268.666726
Energy at 298.15K	-268.672207
HF Energy	-267.704700
Nuclear repulsion energy	193.352483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3112	8.00
2	A'	3212	3042	4.35
3	A'	3200	3031	5.98
4	A'	3184	3015	4.96
5	A'	3167	2999	6.70
6	A'	2942	2787	106.07
7	A'	1757	1664	205.19
8	A'	1710	1620	12.51
9	A'	1649	1561	6.80
10	A'	1473	1395	4.39
11	A'	1429	1353	0.85
12	A'	1340	1269	1.10
13	A'	1329	1259	2.34
14	A'	1280	1212	3.27
15	A'	1208	1145	18.35
16	A'	1142	1082	88.95
17	A'	978	926	4.13
18	A'	607	575	12.38
19	A'	434	411	0.72
20	A'	387	366	4.36
21	A'	150	142	5.43
22	A"	1036	981	52.24
23	A"	1015	962	15.26
24	A"	974	922	6.42
25	A"	911	863	41.97
26	A"	849	805	6.06
27	A"	642	608	3.08
28	A"	277	263	8.46
29	A"	198	187	1.26
30	A"	93	88	2.20

Atom	x (Å)	y (Å)
C1	-1.111	-1.586
O2	-1.095	-2.804
C3	0.094	-0.745
C4	0.000	0.603
C5	1.136	1.508
C6	1.005	2.848
H7	-2.073	-1.029
H8	1.054	-1.256
H9	-0.993	1.058
H10	2.129	1.063
H11	0.027	3.320
H12	1.870	3.502

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2178	1.4692	2.4548	3.8238	4.9129	1.1116	2.1898	2.6461	4.1851	5.0357	5.8966
O2	1.2178		2.3777	3.5787	4.8552	6.0294	2.0258	2.6487	3.8626	5.0350	6.2253	6.9680
C3	1.4692	2.3777		1.3512	2.4824	3.7065	2.1852	1.0880	2.1045	2.7224	4.0648	4.6031
C4	2.4548	3.5787	1.3512		1.4524	2.4595	2.6384	2.1375	1.0917	2.1784	2.7164	3.4495
C5	3.8238	4.8552	2.4824	1.4524		1.3459	4.0908	2.7658	2.1758	1.0886	2.1236	2.1243
C6	4.9129	6.0294	3.7065	2.4595	1.3459		4.9505	4.1044	2.6829	2.1091	1.0860	1.0841
H7	1.1116	2.0258	2.1852	2.6384	4.0908	4.9505		3.1352	2.3497	4.6941	4.8292	6.0063
H8	2.1898	2.6487	1.0880	2.1375	2.7658	4.1044	3.1352		3.0892	2.5564	4.6896	4.8274
H9	2.6461	3.8626	2.1045	1.0917	2.1758	2.6829	2.3497	3.0892		3.1220	2.4813	3.7643
H10	4.1851	5.0350	2.7224	2.1784	1.0886	2.1091	4.6941	2.5564	3.1220		3.0839	2.4524
H11	5.0357	6.2253	4.0648	2.7164	2.1236	1.0860	4.8292	4.6896	2.4813	3.0839		1.8519
H12	5.8966	6.9680	4.6031	3.4495	2.1243	1.0841	6.0063	4.8274	3.7643	2.4524	1.8519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.948	C1	C3	H8	117.031
O2	C1	C3	124.216	O2	C1	H7	120.772
C3	C1	H7	115.012	C3	C4	C5	124.566
C3	C4	H9	118.574	C4	C3	H8	122.021
C4	C5	C6	122.985	C4	C5	H10	117.310
C5	C4	H9	116.860	C5	C6	H11	121.303
C5	C6	H12	121.534	C6	C5	H10	119.704
H11	C6	H12	117.163

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)