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	hartrees
Energy at 0K	-268.546873
Energy at 298.15K	-268.552349
HF Energy	-267.659464
Nuclear repulsion energy	193.164942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	3123	12.55
2	A'	3254	3064	5.12
3	A'	3235	3045	6.60
4	A'	3220	3031	9.33
5	A'	3204	3016	7.67
6	A'	2988	2813	95.73
7	A'	1805	1699	277.99
8	A'	1760	1657	5.72
9	A'	1693	1594	6.91
10	A'	1499	1411	1.80
11	A'	1454	1369	1.09
12	A'	1356	1277	2.56
13	A'	1351	1272	2.34
14	A'	1295	1219	0.88
15	A'	1221	1149	28.78
16	A'	1145	1078	78.24
17	A'	983	925	2.36
18	A'	606	571	12.48
19	A'	435	409	0.79
20	A'	387	364	4.32
21	A'	151	142	5.97
22	A"	1051	989	39.64
23	A"	1022	962	8.95
24	A"	996	938	3.74
25	A"	946	891	30.96
26	A"	853	803	5.15
27	A"	645	607	1.77
28	A"	271	256	6.81
29	A"	189	178	1.60
30	A"	90	84	3.53

Atom	x (Å)	y (Å)
C1	-1.121	-1.583
O2	-1.106	-2.805
C3	0.090	-0.743
C4	0.000	0.602
C5	1.145	1.509
C6	1.020	2.846
H7	-2.078	-1.026
H8	1.044	-1.256
H9	-0.985	1.062
H10	2.131	1.056
H11	0.047	3.323
H12	1.883	3.497

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2220	1.4744	2.4562	3.8344	4.9204	1.1067	2.1905	2.6494	4.1889	5.0436	5.9028
O2	1.2220		2.3841	3.5821	4.8665	6.0384	2.0273	2.6504	3.8696	5.0388	6.2357	6.9756
C3	1.4744	2.3841		1.3476	2.4870	3.7078	2.1859	1.0837	2.1012	2.7209	4.0658	4.6039
C4	2.4562	3.5821	1.3476		1.4613	2.4656	2.6394	2.1312	1.0877	2.1791	2.7214	3.4541
C5	3.8344	4.8665	2.4870	1.4613		1.3433	4.1006	2.7668	2.1771	1.0849	2.1203	2.1209
C6	4.9204	6.0384	3.7078	2.4656	1.3433		4.9591	4.1024	2.6841	2.1072	1.0831	1.0810
H7	1.1067	2.0273	2.1859	2.6394	4.1006	4.9591		3.1304	2.3569	4.6957	4.8403	6.0125
H8	2.1905	2.6504	1.0837	2.1312	2.7668	4.1024	3.1304		3.0813	2.5547	4.6860	4.8268
H9	2.6494	3.8696	2.1012	1.0877	2.1771	2.6841	2.3569	3.0813		3.1166	2.4851	3.7626
H10	4.1889	5.0388	2.7209	2.1791	1.0849	2.1072	4.6957	2.5547	3.1166		3.0791	2.4540
H11	5.0436	6.2357	4.0658	2.7214	2.1203	1.0831	4.8403	4.6860	2.4851	3.0791		1.8440
H12	5.9028	6.9756	4.6039	3.4541	2.1209	1.0810	6.0125	4.8268	3.7626	2.4540	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.939	C1	C3	H8	116.979
O2	C1	C3	124.032	O2	C1	H7	120.967
C3	C1	H7	115.000	C3	C4	C5	124.557
C3	C4	H9	118.879	C4	C3	H8	122.082
C4	C5	C6	123.024	C4	C5	H10	116.939
C5	C4	H9	116.564	C5	C6	H11	121.449
C5	C6	H12	121.677	C6	C5	H10	120.037
H11	C6	H12	116.874

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)