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	hartrees
Energy at 0K	-268.116881
Energy at 298.15K	-268.122220
HF Energy	-267.564173
Nuclear repulsion energy	189.310148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3144	23.66
2	A'	3176	3066	10.57
3	A'	3157	3048	11.29
4	A'	3139	3030	15.28
5	A'	3121	3013	12.77
6	A'	2974	2871	97.86
7	A'	1670	1612	29.09
8	A'	1624	1568	75.60
9	A'	1558	1504	34.18
10	A'	1472	1421	8.29
11	A'	1408	1359	3.89
12	A'	1339	1292	0.97
13	A'	1321	1275	0.75
14	A'	1285	1240	0.69
15	A'	1204	1162	20.43
16	A'	1113	1074	66.31
17	A'	962	928	4.60
18	A'	588	568	10.97
19	A'	425	411	0.88
20	A'	375	362	5.34
21	A'	148	143	6.52
22	A"	1008	973	92.19
23	A"	968	935	0.00
24	A"	953	920	2.79
25	A"	868	838	53.57
26	A"	811	783	2.59
27	A"	617	595	2.19
28	A"	267	258	11.65
29	A"	193	187	1.57
30	A"	93	90	4.10

Atom	x (Å)	y (Å)
C1	-1.161	-1.588
O2	-1.158	-2.863
C3	0.073	-0.753
C4	0.000	0.623
C5	1.179	1.519
C6	1.089	2.890
H7	-2.121	-1.025
H8	1.036	-1.277
H9	-0.991	1.103
H10	2.167	1.042
H11	0.119	3.399
H12	1.982	3.519

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2746	1.4895	2.4972	3.8898	5.0110	1.1127	2.2186	2.6961	4.2423	5.1487	5.9969
O2	1.2746		2.4420	3.6728	4.9661	6.1754	2.0748	2.7065	3.9689	5.1290	6.3905	7.1125
C3	1.4895	2.4420		1.3781	2.5276	3.7820	2.2100	1.0963	2.1393	2.7591	4.1527	4.6798
C4	2.4972	3.6728	1.3781		1.4809	2.5146	2.6854	2.1640	1.1011	2.2077	2.7788	3.5096
C5	3.8898	4.9661	2.5276	1.4809		1.3732	4.1663	2.8003	2.2094	1.0979	2.1579	2.1552
C6	5.0110	6.1754	3.7820	2.5146	1.3732		5.0617	4.1672	2.7418	2.1394	1.0953	1.0929
H7	1.1127	2.0748	2.2100	2.6854	4.1663	5.0617		3.1664	2.4087	4.7603	4.9583	6.1219
H8	2.2186	2.7065	1.0963	2.1640	2.8003	4.1672	3.1664		3.1260	2.5809	4.7653	4.8890
H9	2.6961	3.9689	2.1393	1.1011	2.2094	2.7418	2.4087	3.1260		3.1591	2.5505	3.8311
H10	4.2423	5.1290	2.7591	2.2077	1.0979	2.1394	4.7603	2.5809	3.1591		3.1227	2.4841
H11	5.1487	6.3905	4.1527	2.7788	2.1579	1.0953	4.9583	4.7653	2.5505	3.1227		1.8668
H12	5.9969	7.1125	4.6798	3.5096	2.1552	1.0929	6.1219	4.8890	3.8311	2.4841	1.8668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.060	C1	C3	H8	117.373
O2	C1	C3	123.940	O2	C1	H7	120.557
C3	C1	H7	115.503	C3	C4	C5	124.237
C3	C4	H9	118.858	C4	C3	H8	121.567
C4	C5	C6	123.491	C4	C5	H10	116.981
C5	C4	H9	116.905	C5	C6	H11	121.482
C5	C6	H12	121.417	C6	C5	H10	119.528
H11	C6	H12	117.101

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)