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	hartrees
Energy at 0K	-268.593040
Energy at 298.15K	-268.598467
HF Energy	-267.669300
Nuclear repulsion energy	191.545739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3260	3152
2	A'	3185	3080
3	A'	3173	3068
4	A'	3156	3051
5	A'	3138	3034
6	A'	2878	2783
7	A'	1732	1674
8	A'	1692	1636
9	A'	1629	1575
10	A'	1443	1395
11	A'	1394	1348
12	A'	1303	1260
13	A'	1298	1255
14	A'	1242	1201
15	A'	1178	1139
16	A'	1119	1082
17	A'	954	923
18	A'	587	568
19	A'	423	409
20	A'	373	361
21	A'	143	138
22	A"	1031	997
23	A"	1002	969
24	A"	972	940
25	A"	914	884
26	A"	842	814
27	A"	639	618
28	A"	276	267
29	A"	201	194
30	A"	93	90

Atom	x (Å)	y (Å)
C1	-1.121	-1.602
O2	-1.110	-2.828
C3	0.096	-0.753
C4	0.000	0.607
C5	1.146	1.522
C6	1.017	2.875
H7	-2.086	-1.020
H8	1.068	-1.267
H9	-1.003	1.067
H10	2.148	1.066
H11	0.027	3.352
H12	1.895	3.533

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2267	1.4832	2.4771	3.8591	4.9609	1.1270	2.2141	2.6717	4.2193	5.0847	5.9548
O2	1.2267		2.3999	3.6104	4.8999	6.0868	2.0551	2.6793	3.8971	5.0774	6.2837	7.0352
C3	1.4832	2.3999		1.3638	2.5054	3.7431	2.1980	1.0998	2.1264	2.7426	4.1054	4.6485
C4	2.4771	3.6104	1.3638		1.4660	2.4852	2.6458	2.1575	1.1037	2.1963	2.7445	3.4856
C5	3.8591	4.8999	2.5054	1.4660		1.3593	4.1117	2.7899	2.1967	1.1004	2.1449	2.1464
C6	4.9609	6.0868	3.7431	2.4852	1.3593		4.9800	4.1423	2.7110	2.1327	1.0990	1.0968
H7	1.1270	2.0551	2.1980	2.6458	4.1117	4.9800		3.1637	2.3515	4.7200	4.8557	6.0479
H8	2.2141	2.6793	1.0998	2.1575	2.7899	4.1423	3.1637		3.1209	2.5714	4.7347	4.8711
H9	2.6717	3.8971	2.1264	1.1037	2.1967	2.7110	2.3515	3.1209		3.1510	2.5060	3.8049
H10	4.2193	5.0774	2.7426	2.1963	1.1004	2.1327	4.7200	2.5714	3.1510		3.1176	2.4798
H11	5.0847	6.2837	4.1054	2.7445	2.1449	1.0990	4.8557	4.7347	2.5060	3.1176		1.8760
H12	5.9548	7.0352	4.6485	3.4856	2.1464	1.0968	6.0479	4.8711	3.8049	2.4798	1.8760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.878	C1	C3	H8	117.228
O2	C1	C3	124.379	O2	C1	H7	121.594
C3	C1	H7	114.026	C3	C4	C5	124.559
C3	C4	H9	118.655	C4	C3	H8	121.894
C4	C5	C6	123.153	C4	C5	H10	116.982
C5	C4	H9	116.786	C5	C6	H11	121.150
C5	C6	H12	121.466	C6	C5	H10	119.865
H11	C6	H12	117.384

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP4/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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)