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	hartrees
Energy at 0K	-268.645775
Energy at 298.15K
HF Energy	-267.682339
Nuclear repulsion energy	191.342390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3256	3181
2	A'	3184	3111
3	A'	3172	3099
4	A'	3163	3090
5	A'	3137	3064
6	A'	2900	2833
7	A'	1729	1689
8	A'	1707	1668
9	A'	1645	1607
10	A'	1476	1441
11	A'	1423	1390
12	A'	1340	1309
13	A'	1331	1300
14	A'	1283	1253
15	A'	1212	1184
16	A'	1140	1114
17	A'	974	952
18	A'	600	586
19	A'	431	421
20	A'	382	374
21	A'	149	145
22	A"	1029	1005
23	A"	999	976
24	A"	973	950
25	A"	915	894
26	A"	841	821
27	A"	639	624
28	A"	272	266
29	A"	196	191
30	A"	92	90

Atom	x (Å)	y (Å)
C1	-1.123	-1.595
O2	-1.117	-2.830
C3	0.096	-0.754
C4	0.000	0.610
C5	1.151	1.519
C6	1.022	2.875
H7	-2.090	-1.026
H8	1.066	-1.269
H9	-1.002	1.069
H10	2.151	1.062
H11	0.033	3.349
H12	1.899	3.531

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2358	1.4803	2.4739	3.8553	4.9573	1.1220	2.2130	2.6665	4.2162	5.0767	5.9503
O2	1.2358		2.4044	3.6169	4.9049	6.0928	2.0502	2.6838	3.9012	5.0824	6.2853	7.0403
C3	1.4803	2.4044		1.3674	2.5059	3.7452	2.2026	1.0984	2.1284	2.7428	4.1036	4.6494
C4	2.4739	3.6169	1.3674		1.4666	2.4848	2.6538	2.1604	1.1022	2.1979	2.7393	3.4844
C5	3.8553	4.9049	2.5059	1.4666		1.3619	4.1204	2.7892	2.1993	1.0991	2.1447	2.1471
C6	4.9573	6.0928	3.7452	2.4848	1.3619		4.9898	4.1439	2.7124	2.1348	1.0975	1.0953
H7	1.1220	2.0502	2.2026	2.6538	4.1204	4.9898		3.1655	2.3606	4.7270	4.8624	6.0562
H8	2.2130	2.6838	1.0984	2.1604	2.7892	4.1439	3.1655		3.1216	2.5715	4.7322	4.8722
H9	2.6665	3.9012	2.1284	1.1022	2.1993	2.7124	2.3606	3.1216		3.1528	2.5035	3.8048
H10	4.2162	5.0824	2.7428	2.1979	1.0991	2.1348	4.7270	2.5715	3.1528		3.1168	2.4818
H11	5.0767	6.2853	4.1036	2.7393	2.1447	1.0975	4.8624	4.7322	2.5035	3.1168		1.8750
H12	5.9503	7.0403	4.6494	3.4844	2.1471	1.0953	6.0562	4.8722	3.8048	2.4818	1.8750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.569	C1	C3	H8	117.458
O2	C1	C3	124.314	O2	C1	H7	120.740
C3	C1	H7	114.946	C3	C4	C5	124.279
C3	C4	H9	118.648	C4	C3	H8	121.973
C4	C5	C6	122.879	C4	C5	H10	117.168
C5	C4	H9	117.073	C5	C6	H11	121.029
C5	C6	H12	121.430	C6	C5	H10	119.952
H11	C6	H12	117.541

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP4/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)