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	hartrees
Energy at 0K	-266.739814
Energy at 298.15K	-266.745322
HF Energy	-266.146474
Nuclear repulsion energy	192.136559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3248	12.48
2	A'	3196	3196	4.62
3	A'	3168	3168	2.68
4	A'	3160	3160	9.95
5	A'	3130	3130	7.05
6	A'	2951	2951	90.18
7	A'	1735	1735	91.86
8	A'	1722	1722	3.25
9	A'	1675	1675	2.31
10	A'	1525	1525	1.81
11	A'	1469	1469	0.65
12	A'	1385	1385	1.02
13	A'	1367	1367	1.49
14	A'	1321	1321	0.95
15	A'	1208	1208	6.06
16	A'	1091	1091	73.27
17	A'	983	983	0.78
18	A'	613	613	10.88
19	A'	437	437	0.75
20	A'	392	392	4.45
21	A'	155	155	4.62
22	A"	1044	1044	48.66
23	A"	1027	1027	14.15
24	A"	994	994	13.83
25	A"	960	960	39.59
26	A"	860	860	6.68
27	A"	646	646	3.22
28	A"	271	271	8.35
29	A"	195	195	1.32
30	A"	93	93	2.20

Atom	x (Å)	y (Å)
C1	-1.131	-1.585
O2	-1.128	-2.822
C3	0.091	-0.742
C4	0.000	0.601
C5	1.156	1.515
C6	1.038	2.854
H7	-2.075	-1.007
H8	1.049	-1.257
H9	-0.988	1.070
H10	2.143	1.052
H11	0.066	3.344
H12	1.906	3.507

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2369	1.4842	2.4615	3.8520	4.9407	1.1065	2.2049	2.6582	4.2042	5.0717	5.9289
O2	1.2369		2.4101	3.6040	4.9009	6.0750	2.0468	2.6810	3.8938	5.0700	6.2797	7.0183
C3	1.4842	2.4101		1.3465	2.4957	3.7190	2.1818	1.0880	2.1086	2.7263	4.0857	4.6208
C4	2.4615	3.6040	1.3465		1.4732	2.4805	2.6256	2.1339	1.0936	2.1900	2.7429	3.4750
C5	3.8520	4.9009	2.4957	1.4732		1.3445	4.0988	2.7735	2.1900	1.0902	2.1289	2.1290
C6	4.9407	6.0750	3.7190	2.4805	1.3445		4.9602	4.1108	2.7003	2.1137	1.0884	1.0857
H7	1.1065	2.0468	2.1818	2.6256	4.0988	4.9602		3.1342	2.3440	4.6941	4.8491	6.0189
H8	2.2049	2.6810	1.0880	2.1339	2.7735	4.1108	3.1342		3.0925	2.5549	4.7041	4.8404
H9	2.6582	3.8938	2.1086	1.0936	2.1900	2.7003	2.3440	3.0925		3.1316	2.5065	3.7838
H10	4.2042	5.0700	2.7263	2.1900	1.0902	2.1137	4.6941	2.5549	3.1316		3.0927	2.4667
H11	5.0717	6.2797	4.0857	2.7429	2.1289	1.0884	4.8491	4.7041	2.5065	3.0927		1.8467
H12	5.9289	7.0183	4.6208	3.4750	2.1290	1.0857	6.0189	4.8404	3.7838	2.4667	1.8467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.740	C1	C3	H8	117.177
O2	C1	C3	124.434	O2	C1	H7	121.622
C3	C1	H7	113.944	C3	C4	C5	124.459
C3	C4	H9	119.203	C4	C3	H8	122.082
C4	C5	C6	123.295	C4	C5	H10	116.580
C5	C4	H9	116.338	C5	C6	H11	121.739
C5	C6	H12	121.969	C6	C5	H10	120.125
H11	C6	H12	116.292

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP3=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)