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	hartrees
Energy at 0K	-268.425133
Energy at 298.15K	-268.430802
HF Energy	-267.708075
Nuclear repulsion energy	194.674062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3114	11.25
2	A'	3295	3061	5.65
3	A'	3281	3048	5.91
4	A'	3260	3028	10.85
5	A'	3254	3024	3.04
6	A'	3057	2840	91.79
7	A'	1920	1784	389.87
8	A'	1824	1695	24.57
9	A'	1753	1628	18.33
10	A'	1529	1420	4.89
11	A'	1489	1384	2.83
12	A'	1393	1294	1.98
13	A'	1385	1287	3.17
14	A'	1328	1234	1.21
15	A'	1248	1159	30.81
16	A'	1168	1085	95.77
17	A'	1006	935	3.81
18	A'	629	584	16.39
19	A'	448	416	0.74
20	A'	402	374	5.37
21	A'	157	146	6.71
22	A"	1096	1018	29.96
23	A"	1080	1003	35.46
24	A"	1042	968	13.90
25	A"	1009	937	38.53
26	A"	914	849	10.02
27	A"	677	629	3.59
28	A"	287	266	9.95
29	A"	201	187	1.67
30	A"	95	89	3.53

Atom	x (Å)	y (Å)
C1	-1.123	-1.577
O2	-1.109	-2.773
C3	0.085	-0.737
C4	0.000	0.594
C5	1.146	1.497
C6	1.028	2.821
H7	-2.078	-1.026
H8	1.034	-1.254
H9	-0.980	1.058
H10	2.127	1.042
H11	0.062	3.305
H12	1.893	3.465

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1958	1.4721	2.4446	3.8213	4.8962	1.1025	2.1816	2.6388	4.1747	5.0241	5.8753
O2	1.1958		2.3604	3.5447	4.8289	5.9881	1.9976	2.6267	3.8327	5.0028	6.1897	6.9223
C3	1.4721	2.3604		1.3334	2.4731	3.6806	2.1828	1.0809	2.0867	2.7083	4.0418	4.5739
C4	2.4446	3.5447	1.3334		1.4591	2.4529	2.6352	2.1178	1.0841	2.1738	2.7118	3.4387
C5	3.8213	4.8289	2.4731	1.4591		1.3289	4.0943	2.7538	2.1707	1.0816	2.1075	2.1045
C6	4.8962	5.9881	3.6806	2.4529	1.3289		4.9448	4.0752	2.6722	2.0908	1.0801	1.0782
H7	1.1025	1.9976	2.1828	2.6352	4.0943	4.9448		3.1209	2.3557	4.6866	4.8314	5.9950
H8	2.1816	2.6267	1.0809	2.1178	2.7538	4.0752	3.1209		3.0661	2.5434	4.6616	4.7964
H9	2.6388	3.8327	2.0867	1.0841	2.1707	2.6722	2.3557	3.0661		3.1070	2.4772	3.7479
H10	4.1747	5.0028	2.7083	2.1738	1.0816	2.0908	4.6866	2.5434	3.1070		3.0630	2.4336
H11	5.0241	6.1897	4.0418	2.7118	2.1075	1.0801	4.8314	4.6616	2.4772	3.0630		1.8376
H12	5.8753	6.9223	4.5739	3.4387	2.1045	1.0782	5.9950	4.7964	3.7479	2.4336	1.8376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.151	C1	C3	H8	116.585
O2	C1	C3	124.120	O2	C1	H7	120.675
C3	C1	H7	115.204	C3	C4	C5	124.591
C3	C4	H9	118.989	C4	C3	H8	122.264
C4	C5	C6	123.167	C4	C5	H10	116.873
C5	C4	H9	116.420	C5	C6	H11	121.705
C5	C6	H12	121.568	C6	C5	H10	119.960
H11	C6	H12	116.726

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CID/6-311G*

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: CID/6-311G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)