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	hartrees
Energy at 0K	-266.712988
Energy at 298.15K	-266.718502
HF Energy	-266.144073
Nuclear repulsion energy	191.629267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3104	10.32
2	A'	3197	3041	4.51
3	A'	3175	3021	2.51
4	A'	3167	3013	8.90
5	A'	3128	2975	7.03
6	A'	2917	2775	111.11
7	A'	1685	1603	11.98
8	A'	1649	1569	46.08
9	A'	1608	1530	28.80
10	A'	1517	1443	2.30
11	A'	1456	1385	0.26
12	A'	1382	1314	0.74
13	A'	1361	1294	0.99
14	A'	1315	1251	1.28
15	A'	1206	1147	6.67
16	A'	1087	1034	87.40
17	A'	984	936	0.90
18	A'	607	577	9.04
19	A'	435	413	0.88
20	A'	389	370	3.77
21	A'	154	146	4.09
22	A"	1051	1000	48.74
23	A"	1033	983	16.73
24	A"	997	948	11.61
25	A"	959	912	39.18
26	A"	862	820	6.53
27	A"	651	620	3.21
28	A"	277	263	7.43
29	A"	199	189	0.91
30	A"	95	91	1.64

Atom	x (Å)	y (Å)
C1	-1.110	-1.593
O2	-1.109	-2.847
C3	0.104	-0.745
C4	0.000	0.604
C5	1.139	1.529
C6	1.004	2.872
H7	-2.053	-1.010
H8	1.069	-1.246
H9	-0.996	1.056
H10	2.134	1.084
H11	0.025	3.346
H12	1.864	3.534

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2535	1.4808	2.4617	3.8479	4.9404	1.1090	2.2068	2.6517	4.2061	5.0676	5.9272
O2	1.2535		2.4265	3.6245	4.9192	6.0965	2.0653	2.7029	3.9044	5.0957	6.2953	7.0391
C3	1.4808	2.4265		1.3529	2.4984	3.7272	2.1733	1.0882	2.1103	2.7326	4.0912	4.6267
C4	2.4617	3.6245	1.3529		1.4673	2.4803	2.6120	2.1372	1.0941	2.1876	2.7417	3.4726
C5	3.8479	4.9192	2.4984	1.4673		1.3498	4.0792	2.7761	2.1874	1.0900	2.1311	2.1320
C6	4.9404	6.0965	3.7272	2.4803	1.3498		4.9418	4.1187	2.7020	2.1151	1.0878	1.0852
H7	1.1090	2.0653	2.1733	2.6120	4.0792	4.9418		3.1318	2.3209	4.6821	4.8264	5.9997
H8	2.2068	2.7029	1.0882	2.1372	2.7761	4.1187	3.1318		3.0933	2.5619	4.7092	4.8457
H9	2.6517	3.9044	2.1103	1.0941	2.1874	2.7020	2.3209	3.0933		3.1309	2.5072	3.7847
H10	4.2061	5.0957	2.7326	2.1876	1.0900	2.1151	4.6821	2.5619	3.1309		3.0925	2.4647
H11	5.0676	6.2953	4.0912	2.7417	2.1311	1.0878	4.8264	4.7092	2.5072	3.0925		1.8488
H12	5.9272	7.0391	4.6267	3.4726	2.1320	1.0852	5.9997	4.8457	3.7847	2.4647	1.8488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.560	C1	C3	H8	117.601
O2	C1	C3	124.897	O2	C1	H7	121.771
C3	C1	H7	113.332	C3	C4	C5	124.672
C3	C4	H9	118.792	C4	C3	H8	121.839
C4	C5	C6	123.336	C4	C5	H10	116.836
C5	C4	H9	116.536	C5	C6	H11	121.550
C5	C6	H12	121.852	C6	C5	H10	119.828
H11	C6	H12	116.598

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)