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	hartrees
Energy at 0K	-267.457236
Energy at 298.15K	-267.462857
HF Energy	-267.259829
Nuclear repulsion energy	192.776650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3110	9.08
2	A'	3213	3058	4.94
3	A'	3187	3034	5.27
4	A'	3178	3025	5.66
5	A'	3146	2995	5.43
6	A'	2908	2769	115.62
7	A'	1696	1615	15.43
8	A'	1674	1594	185.18
9	A'	1649	1570	4.82
10	A'	1515	1442	3.93
11	A'	1452	1382	2.28
12	A'	1380	1314	1.02
13	A'	1360	1295	2.30
14	A'	1314	1251	1.80
15	A'	1212	1153	12.18
16	A'	1102	1049	108.40
17	A'	991	944	3.33
18	A'	611	581	12.27
19	A'	439	418	0.72
20	A'	391	373	4.15
21	A'	154	146	4.34
22	A"	1069	1018	42.15
23	A"	1049	999	17.44
24	A"	1010	962	23.01
25	A"	979	932	32.92
26	A"	899	856	10.23
27	A"	664	632	3.48
28	A"	288	274	7.40
29	A"	216	206	0.76
30	A"	102	97	1.62

Atom	x (Å)	y (Å)
C1	-1.096	-1.588
O2	-1.094	-2.831
C3	0.106	-0.743
C4	0.000	0.601
C5	1.127	1.523
C6	0.987	2.859
H7	-2.037	-1.004
H8	1.068	-1.243
H9	-0.994	1.048
H10	2.120	1.081
H11	0.008	3.326
H12	1.843	3.523

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2423	1.4692	2.4483	3.8242	4.9111	1.1078	2.1912	2.6387	4.1794	5.0370	5.8955
O2	1.2423		2.4082	3.6018	4.8879	6.0584	2.0558	2.6826	3.8803	5.0630	6.2547	6.9992
C3	1.4692	2.4082		1.3478	2.4856	3.7080	2.1581	1.0845	2.1017	2.7173	4.0700	4.6054
C4	2.4483	3.6018	1.3478		1.4565	2.4645	2.5928	2.1307	1.0901	2.1735	2.7252	3.4542
C5	3.8242	4.8879	2.4856	1.4565		1.3430	4.0491	2.7667	2.1738	1.0864	2.1220	2.1235
C6	4.9111	6.0584	3.7080	2.4645	1.3430		4.9055	4.1025	2.6841	2.1075	1.0850	1.0826
H7	1.1078	2.0558	2.1581	2.5928	4.0491	4.9055		3.1138	2.3017	4.6500	4.7883	5.9612
H8	2.1912	2.6826	1.0845	2.1307	2.7667	4.1025	3.1138		3.0824	2.5510	4.6902	4.8279
H9	2.6387	3.8803	2.1017	1.0901	2.1738	2.6841	2.3017	3.0824		3.1139	2.4885	3.7641
H10	4.1794	5.0630	2.7173	2.1735	1.0864	2.1075	4.6500	2.5510	3.1139		3.0818	2.4568
H11	5.0370	6.2547	4.0700	2.7252	2.1220	1.0850	4.7883	4.6902	2.4885	3.0818		1.8450
H12	5.8955	6.9992	4.6054	3.4542	2.1235	1.0826	5.9612	4.8279	3.7641	2.4568	1.8450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.646	C1	C3	H8	117.402
O2	C1	C3	125.068	O2	C1	H7	121.936
C3	C1	H7	112.996	C3	C4	C5	124.796
C3	C4	H9	118.729	C4	C3	H8	121.952
C4	C5	C6	123.316	C4	C5	H10	116.709
C5	C4	H9	116.474	C5	C6	H11	121.482
C5	C6	H12	121.834	C6	C5	H10	119.975
H11	C6	H12	116.684

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B2PLYP=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: B2PLYP=FULL/3-21G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)