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	hartrees
Energy at 0K	-269.056672
Energy at 298.15K	-269.062256
HF Energy	-269.056672
Nuclear repulsion energy	193.664357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3146	5.26
2	A'	3201	3080	3.98
3	A'	3186	3066	5.50
4	A'	3167	3047	4.76
5	A'	3157	3037	4.15
6	A'	2905	2795	89.12
7	A'	1781	1714	425.82
8	A'	1715	1650	78.35
9	A'	1663	1601	25.58
10	A'	1442	1387	5.41
11	A'	1392	1339	0.09
12	A'	1313	1264	2.78
13	A'	1308	1259	2.74
14	A'	1251	1204	5.34
15	A'	1193	1148	30.30
16	A'	1143	1100	102.89
17	A'	960	924	5.66
18	A'	600	577	16.93
19	A'	434	417	0.52
20	A'	383	368	4.09
21	A'	149	143	6.59
22	A"	1047	1008	45.97
23	A"	1024	986	5.44
24	A"	994	957	20.71
25	A"	970	933	20.53
26	A"	890	856	9.22
27	A"	658	633	2.83
28	A"	289	278	7.36
29	A"	219	211	1.65
30	A"	99	95	3.07

Atom	x (Å)	y (Å)
C1	-1.095	-1.588
O2	-1.080	-2.803
C3	0.100	-0.746
C4	0.000	0.600
C5	1.123	1.513
C6	0.984	2.849
H7	-2.063	-1.031
H8	1.067	-1.254
H9	-1.000	1.048
H10	2.123	1.071
H11	-0.003	3.315
H12	1.848	3.512

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2144	1.4616	2.4470	3.8126	4.8998	1.1178	2.1877	2.6379	4.1742	5.0238	5.8889
O2	1.2144		2.3709	3.5701	4.8454	6.0165	2.0266	2.6475	3.8514	5.0263	6.2121	6.9610
C3	1.4616	2.3709		1.3502	2.4801	3.7021	2.1820	1.0925	2.1048	2.7192	4.0630	4.6037
C4	2.4470	3.5701	1.3502		1.4471	2.4544	2.6299	2.1395	1.0960	2.1742	2.7152	3.4492
C5	3.8126	4.8454	2.4801	1.4471		1.3428	4.0769	2.7678	2.1734	1.0932	2.1249	2.1270
C6	4.8998	6.0165	3.7021	2.4544	1.3428		4.9329	4.1037	2.6796	2.1110	1.0915	1.0896
H7	1.1178	2.0266	2.1820	2.6299	4.0769	4.9329		3.1386	2.3344	4.6839	4.8096	5.9948
H8	2.1877	2.6475	1.0925	2.1395	2.7678	4.1037	3.1386		3.0943	2.5535	4.6931	4.8303
H9	2.6379	3.8514	2.1048	1.0960	2.1734	2.6796	2.3344	3.0943		3.1231	2.4772	3.7666
H10	4.1742	5.0263	2.7192	2.1742	1.0932	2.1110	4.6839	2.5535	3.1231		3.0910	2.4570
H11	5.0238	6.2121	4.0630	2.7152	2.1249	1.0915	4.8096	4.6931	2.4772	3.0910		1.8611
H12	5.8889	6.9610	4.6037	3.4492	2.1270	1.0896	5.9948	4.8303	3.7666	2.4570	1.8611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.926	C1	C3	H8	117.126
O2	C1	C3	124.488	O2	C1	H7	120.624
C3	C1	H7	114.888	C3	C4	C5	124.870
C3	C4	H9	118.362	C4	C3	H8	121.948
C4	C5	C6	123.186	C4	C5	H10	117.035
C5	C4	H9	116.768	C5	C6	H11	121.242
C5	C6	H12	121.613	C6	C5	H10	119.779
H11	C6	H12	117.145

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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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Number	Element	Mulliken
1	C	0.525
2	O	-0.586
3	C	0.654
4	C	1.287
5	C	1.074
6	C	0.331
7	H	-0.318
8	H	-0.651
9	H	-0.743
10	H	-0.660
11	H	-0.476
12	H	-0.439

	x	y	z	Total
	1.052	4.175	0.000	4.306
CHELPG
AIM
ESP

	x	y	z
x	9.699	3.165	0.000
y	3.165	19.000	0.000
z	0.000	0.000	6.276

<r²>	242.338
(<r²>)^1/2	15.567

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)