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	hartrees
Energy at 0K	-268.791714
Energy at 298.15K	-268.797223
HF Energy	-267.750365
Nuclear repulsion energy	193.910797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3124	3.81
2	A'	3209	3057	1.75
3	A'	3193	3043	4.20
4	A'	3175	3026	3.13
5	A'	3157	3008	4.33
6	A'	2942	2804	76.30
7	A'	1724	1643	283.01
8	A'	1692	1612	15.91
9	A'	1634	1557	7.25
10	A'	1458	1389	3.86
11	A'	1408	1342	0.05
12	A'	1318	1256	1.57
13	A'	1312	1250	2.06
14	A'	1256	1197	3.38
15	A'	1195	1138	30.34
16	A'	1138	1084	82.60
17	A'	963	918	3.24
18	A'	596	568	12.11
19	A'	430	410	0.78
20	A'	379	361	3.68
21	A'	148	141	6.47
22	A"	1046	997	52.04
23	A"	1016	968	2.92
24	A"	976	930	7.83
25	A"	949	904	27.63
26	A"	864	824	5.91
27	A"	652	621	2.62
28	A"	283	270	7.18
29	A"	203	193	2.03
30	A"	92	87	3.00

Atom	x (Å)	y (Å)
C1	-1.092	-1.582
O2	-1.081	-2.803
C3	0.107	-0.745
C4	0.000	0.599
C5	1.123	1.511
C6	0.975	2.846
H7	-2.048	-1.024
H8	1.070	-1.244
H9	-0.995	1.038
H10	2.117	1.078
H11	-0.010	3.294
H12	1.829	3.507

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2208	1.4622	2.4390	3.8041	4.8863	1.1068	2.1875	2.6218	4.1680	4.9944	5.8680
O2	1.2208		2.3759	3.5694	4.8441	6.0110	2.0243	2.6559	3.8418	5.0288	6.1900	6.9488
C3	1.4622	2.3759		1.3486	2.4744	3.6943	2.1732	1.0836	2.0968	2.7136	4.0410	4.5880
C4	2.4390	3.5694	1.3486		1.4466	2.4491	2.6131	2.1309	1.0878	2.1707	2.6949	3.4358
C5	3.8041	4.8441	2.4744	1.4466		1.3428	4.0597	2.7555	2.1703	1.0844	2.1126	2.1176
C6	4.8863	6.0110	3.6943	2.4491	1.3428		4.9106	4.0907	2.6739	2.1043	1.0826	1.0804
H7	1.1068	2.0243	2.1732	2.6131	4.0597	4.9106		3.1250	2.3154	4.6654	4.7748	5.9638
H8	2.1875	2.6559	1.0836	2.1309	2.7555	4.0907	3.1250		3.0775	2.5475	4.6646	4.8117
H9	2.6218	3.8418	2.0968	1.0878	2.1703	2.6739	2.3154	3.0775		3.1126	2.4615	3.7516
H10	4.1680	5.0288	2.7136	2.1707	1.0844	2.1043	4.6654	2.5475	3.1126		3.0718	2.4463
H11	4.9944	6.1900	4.0410	2.6949	2.1126	1.0826	4.7748	4.6646	2.4615	3.0718		1.8518
H12	5.8680	6.9488	4.5880	3.4358	2.1176	1.0804	5.9638	4.8117	3.7516	2.4463	1.8518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.334	C1	C3	H8	117.698
O2	C1	C3	124.395	O2	C1	H7	120.764
C3	C1	H7	114.841	C3	C4	C5	124.513
C3	C4	H9	118.376	C4	C3	H8	121.968
C4	C5	C6	122.764	C4	C5	H10	117.387
C5	C4	H9	117.111	C5	C6	H11	120.781
C5	C6	H12	121.450	C6	C5	H10	119.849
H11	C6	H12	117.768

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)