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	hartrees
Energy at 0K	-268.755678
Energy at 298.15K	-268.760953
HF Energy	-267.740877
Nuclear repulsion energy	194.287600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3084	9.25
2	A'	3243	3028	4.51
3	A'	3224	3011	6.06
4	A'	3207	2995	6.14
5	A'	3196	2984	5.88
6	A'	2995	2796	79.92
7	A'	1853	1730	275.37
8	A'	1754	1637	12.40
9	A'	1693	1581	13.50
10	A'	1495	1396	2.93
11	A'	1465	1368	1.38
12	A'	1354	1264	1.65
13	A'	1348	1259	2.31
14	A'	1294	1208	0.81
15	A'	1218	1137	26.74
16	A'	1139	1064	77.09
17	A'	980	915	2.35
18	A'	616	576	13.03
19	A'	438	409	0.76
20	A'	393	367	4.46
21	A'	153	142	6.46
22	A"	1023	955	37.18
23	A"	1001	934	28.36
24	A"	958	894	3.53
25	A"	834	779	42.57
26	A"	770	719	1.77
27	A"	587	549	2.15
28	A"	253	237	8.16
29	A"	131	122	1.93
30	A"	76	71	2.95

Atom	x (Å)	y (Å)
C1	-1.119	-1.577
O2	-1.107	-2.781
C3	0.090	-0.739
C4	0.000	0.597
C5	1.144	1.499
C6	1.020	2.828
H7	-2.074	-1.022
H8	1.042	-1.253
H9	-0.983	1.058
H10	2.127	1.045
H11	0.048	3.302
H12	1.883	3.476

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2045	1.4709	2.4448	3.8186	4.8966	1.1039	2.1857	2.6380	4.1729	5.0165	5.8773
O2	1.2045		2.3665	3.5545	4.8356	5.9986	2.0076	2.6366	3.8409	5.0095	6.1918	6.9345
C3	1.4709	2.3665		1.3392	2.4739	3.6865	2.1819	1.0822	2.0932	2.7081	4.0417	4.5807
C4	2.4448	3.5545	1.3392		1.4569	2.4532	2.6304	2.1235	1.0859	2.1741	2.7058	3.4402
C5	3.8186	4.8356	2.4739	1.4569		1.3349	4.0874	2.7540	2.1725	1.0831	2.1104	2.1107
C6	4.8966	5.9986	3.6865	2.4532	1.3349		4.9386	4.0813	2.6731	2.0992	1.0816	1.0793
H7	1.1039	2.0076	2.1819	2.6304	4.0874	4.9386		3.1245	2.3481	4.6817	4.8163	5.9902
H8	2.1857	2.6366	1.0822	2.1235	2.7540	4.0813	3.1245		3.0731	2.5414	4.6628	4.8034
H9	2.6380	3.8409	2.0932	1.0859	2.1725	2.6731	2.3481	3.0731		3.1107	2.4698	3.7499
H10	4.1729	5.0095	2.7081	2.1741	1.0831	2.0992	4.6817	2.5414	3.1107		3.0694	2.4435
H11	5.0165	6.1918	4.0417	2.7058	2.1104	1.0816	4.8163	4.6628	2.4698	3.0694		1.8433
H12	5.8773	6.9345	4.5807	3.4402	2.1107	1.0793	5.9902	4.8034	3.7499	2.4435	1.8433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.845	C1	C3	H8	116.943
O2	C1	C3	124.090	O2	C1	H7	120.790
C3	C1	H7	115.120	C3	C4	C5	124.398
C3	C4	H9	118.978	C4	C3	H8	122.212
C4	C5	C6	122.913	C4	C5	H10	116.961
C5	C4	H9	116.624	C5	C6	H11	121.346
C5	C6	H12	121.562	C6	C5	H10	120.126
H11	C6	H12	117.092

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP3=FULL/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: MP3=FULL/TZVP

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)