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	hartrees
Energy at 0K	-268.706784
Energy at 298.15K	-268.711906
HF Energy	-267.737324
Nuclear repulsion energy	193.040442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3261	3140
2	A'	3189	3070
3	A'	3176	3058
4	A'	3163	3046
5	A'	3140	3023
6	A'	2911	2803
7	A'	1693	1631
8	A'	1681	1619
9	A'	1624	1564
10	A'	1464	1410
11	A'	1419	1366
12	A'	1327	1277
13	A'	1318	1269
14	A'	1269	1222
15	A'	1196	1152
16	A'	1117	1076
17	A'	962	926
18	A'	599	576
19	A'	427	411
20	A'	382	367
21	A'	146	141
22	A"	991	954
23	A"	964	928
24	A"	925	891
25	A"	794	765
26	A"	732	705
27	A"	565	544
28	A"	246	237
29	A"	123	119
30	A"	72	70

Atom	x (Å)	y (Å)
C1	-1.114	-1.584
O2	-1.102	-2.809
C3	0.094	-0.745
C4	0.000	0.604
C5	1.140	1.510
C6	1.011	2.850
H7	-2.073	-1.023
H8	1.054	-1.255
H9	-0.990	1.062
H10	2.130	1.059
H11	0.034	3.322
H12	1.876	3.503

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2253	1.4709	2.4554	3.8281	4.9172	1.1108	2.1929	2.6491	4.1841	5.0386	5.9006
O2	1.2253		2.3862	3.5869	4.8667	6.0412	2.0329	2.6583	3.8730	5.0406	6.2357	6.9795
C3	1.4709	2.3862		1.3518	2.4856	3.7099	2.1842	1.0873	2.1070	2.7198	4.0670	4.6062
C4	2.4554	3.5869	1.3518		1.4562	2.4633	2.6350	2.1366	1.0913	2.1778	2.7182	3.4530
C5	3.8281	4.8667	2.4856	1.4562		1.3461	4.0912	2.7660	2.1771	1.0878	2.1229	2.1243
C6	4.9172	6.0412	3.7099	2.4633	1.3461		4.9510	4.1048	2.6841	2.1118	1.0855	1.0835
H7	1.1108	2.0329	2.1842	2.6350	4.0912	4.9510		3.1352	2.3491	4.6898	4.8287	6.0063
H8	2.1929	2.6583	1.0873	2.1366	2.7660	4.1048	3.1352		3.0897	2.5512	4.6889	4.8278
H9	2.6491	3.8730	2.1070	1.0913	2.1771	2.6841	2.3491	3.0897		3.1202	2.4813	3.7650
H10	4.1841	5.0406	2.7198	2.1778	1.0878	2.1118	4.6898	2.5512	3.1202		3.0847	2.4571
H11	5.0386	6.2357	4.0670	2.7182	2.1229	1.0855	4.8287	4.6889	2.4813	3.0847		1.8512
H12	5.9006	6.9795	4.6062	3.4530	2.1243	1.0835	6.0063	4.8278	3.7650	2.4571	1.8512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.828	C1	C3	H8	117.221
O2	C1	C3	124.256	O2	C1	H7	120.890
C3	C1	H7	114.853	C3	C4	C5	124.501
C3	C4	H9	118.796	C4	C3	H8	121.950
C4	C5	C6	122.996	C4	C5	H10	117.006
C5	C4	H9	116.703	C5	C6	H11	121.254
C5	C6	H12	121.560	C6	C5	H10	119.998
H11	C6	H12	117.186

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP4/TZVP

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: MP4/TZVP

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)