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	hartrees
Energy at 0K	-265.451862
Energy at 298.15K	-265.456969
HF Energy	-265.323265
Nuclear repulsion energy	189.780020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3590	3590	0.16
2	A'	3490	3490	0.77
3	A'	3486	3486	9.46
4	A'	3465	3465	8.59
5	A'	3433	3433	37.22
6	A'	3228	3228	45.67
7	A'	1814	1814	12.72
8	A'	1782	1782	55.81
9	A'	1751	1751	3.06
10	A'	1575	1575	0.60
11	A'	1482	1482	5.66
12	A'	1415	1415	4.10
13	A'	1408	1408	0.81
14	A'	1344	1344	2.85
15	A'	1250	1250	6.77
16	A'	1132	1132	71.49
17	A'	1016	1016	0.77
18	A'	597	597	5.03
19	A'	437	437	0.36
20	A'	382	382	1.98
21	A'	150	150	1.96
22	A"	1134	1134	17.17
23	A"	1086	1086	2.72
24	A"	992	992	15.08
25	A"	979	979	0.94
26	A"	884	884	2.52
27	A"	677	677	0.65
28	A"	270	270	2.54
29	A"	196	196	0.71
30	A"	91	91	0.87

Atom	x (Å)	y (Å)
C1	-1.164	-1.604
O2	-1.154	-2.864
C3	0.077	-0.732
C4	0.000	0.621
C5	1.179	1.528
C6	1.082	2.873
H7	-2.119	-1.010
H8	1.050	-1.243
H9	-0.990	1.102
H10	2.166	1.046
H11	0.110	3.379
H12	1.970	3.515

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2604	1.5166	2.5110	3.9112	5.0082	1.1245	2.2437	2.7116	4.2551	5.1425	6.0016
O2	1.2604		2.4619	3.6714	4.9734	6.1570	2.0903	2.7365	3.9698	5.1289	6.3693	7.1026
C3	1.5166	2.4619		1.3556	2.5145	3.7421	2.2137	1.0990	2.1225	2.7427	4.1109	4.6495
C4	2.5110	3.6714	1.3556		1.4873	2.4979	2.6741	2.1395	1.1011	2.2070	2.7595	3.5004
C5	3.9112	4.9734	2.5145	1.4873		1.3476	4.1613	2.7740	2.2105	1.0991	2.1368	2.1382
C6	5.0082	6.1570	3.7421	2.4979	1.3476		5.0320	4.1153	2.7257	2.1243	1.0964	1.0958
H7	1.1245	2.0903	2.2137	2.6741	4.1613	5.0320		3.1780	2.3948	4.7523	4.9219	6.0985
H8	2.2437	2.7365	1.0990	2.1395	2.7740	4.1153	3.1780		3.1087	2.5455	4.7160	4.8453
H9	2.7116	3.9698	2.1225	1.1011	2.2105	2.7257	2.3948	3.1087		3.1568	2.5281	3.8190
H10	4.2551	5.1289	2.7427	2.2070	1.0991	2.1243	4.7523	2.5455	3.1568		3.1100	2.4769
H11	5.1425	6.3693	4.1109	2.7595	2.1368	1.0964	4.9219	4.7160	2.5281	3.1100		1.8656
H12	6.0016	7.1026	4.6495	3.5004	2.1382	1.0958	6.0985	4.8453	3.8190	2.4769	1.8656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.808	C1	C3	H8	117.247
O2	C1	C3	124.618	O2	C1	H7	122.329
C3	C1	H7	113.053	C3	C4	C5	124.316
C3	C4	H9	119.173	C4	C3	H8	120.945
C4	C5	C6	123.483	C4	C5	H10	116.351
C5	C4	H9	116.511	C5	C6	H11	121.589
C5	C6	H12	121.768	C6	C5	H10	120.167
H11	C6	H12	116.643

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B2PLYP=FULL/STO-3G

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: B2PLYP=FULL/STO-3G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)