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	hartrees
Energy at 0K	-269.050816
Energy at 298.15K	-269.056359
HF Energy	-268.762081
Nuclear repulsion energy	193.565675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3295	8.89
2	A'	3227	3227	5.23
3	A'	3209	3209	6.47
4	A'	3197	3197	6.88
5	A'	3176	3176	6.95
6	A'	2931	2931	107.70
7	A'	1773	1773	285.03
8	A'	1721	1721	43.90
9	A'	1669	1669	15.35
10	A'	1482	1482	3.11
11	A'	1437	1437	0.26
12	A'	1342	1342	2.45
13	A'	1336	1336	1.95
14	A'	1281	1281	2.96
15	A'	1211	1211	29.25
16	A'	1143	1143	100.38
17	A'	978	978	4.40
18	A'	605	605	14.59
19	A'	435	435	0.64
20	A'	386	386	4.10
21	A'	150	150	5.76
22	A"	1062	1062	37.22
23	A"	1025	1025	5.04
24	A"	996	996	7.39
25	A"	955	955	30.25
26	A"	874	874	6.03
27	A"	657	657	1.78
28	A"	283	283	6.14
29	A"	212	212	1.26
30	A"	97	97	2.89

Atom	x (Å)	y (Å)
C1	-1.100	-1.588
O2	-1.084	-2.809
C3	0.098	-0.744
C4	0.000	0.601
C5	1.126	1.514
C6	0.990	2.850
H7	-2.059	-1.029
H8	1.058	-1.250
H9	-0.992	1.050
H10	2.118	1.073
H11	0.012	3.316
H12	1.848	3.509

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2213	1.4646	2.4498	3.8182	4.9049	1.1102	2.1838	2.6397	4.1754	5.0284	5.8874
O2	1.2213		2.3784	3.5783	4.8553	6.0266	2.0300	2.6488	3.8598	5.0318	6.2223	6.9646
C3	1.4646	2.3784		1.3494	2.4821	3.7034	2.1755	1.0847	2.0993	2.7175	4.0617	4.5992
C4	2.4498	3.5783	1.3494		1.4498	2.4567	2.6262	2.1318	1.0886	2.1699	2.7150	3.4449
C5	3.8182	4.8553	2.4821	1.4498		1.3423	4.0760	2.7649	2.1685	1.0857	2.1187	2.1208
C6	4.9049	6.0266	3.7034	2.4567	1.3423		4.9335	4.0999	2.6773	2.1047	1.0838	1.0817
H7	1.1102	2.0300	2.1755	2.6262	4.0760	4.9335		3.1246	2.3365	4.6761	4.8133	5.9877
H8	2.1838	2.6488	1.0847	2.1318	2.7649	4.0999	3.1246		3.0803	2.5531	4.6841	4.8235
H9	2.6397	3.8598	2.0993	1.0886	2.1685	2.6773	2.3365	3.0803		3.1101	2.4787	3.7563
H10	4.1754	5.0318	2.7175	2.1699	1.0857	2.1047	4.6761	2.5531	3.1101		3.0772	2.4507
H11	5.0284	6.2223	4.0617	2.7150	2.1187	1.0838	4.8133	4.6841	2.4787	3.0772		1.8461
H12	5.8874	6.9646	4.5992	3.4449	2.1208	1.0817	5.9877	4.8235	3.7563	2.4507	1.8461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.997	C1	C3	H8	117.101
O2	C1	C3	124.384	O2	C1	H7	120.993
C3	C1	H7	114.623	C3	C4	C5	124.883
C3	C4	H9	118.481	C4	C3	H8	121.901
C4	C5	C6	123.210	C4	C5	H10	116.971
C5	C4	H9	116.636	C5	C6	H11	121.321
C5	C6	H12	121.707	C6	C5	H10	119.819
H11	C6	H12	116.972

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B2PLYP=FULL/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)