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	hartrees
Energy at 0K	-269.357039
Energy at 298.15K	-269.362627
HF Energy	-269.357039
Nuclear repulsion energy	193.109330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3146	6.44
2	A'	3176	3082	5.47
3	A'	3162	3068	5.90
4	A'	3146	3053	5.81
5	A'	3137	3044	3.59
6	A'	2884	2799	91.07
7	A'	1745	1693	411.81
8	A'	1691	1641	78.19
9	A'	1644	1596	26.33
10	A'	1445	1402	4.67
11	A'	1394	1352	0.13
12	A'	1318	1279	1.91
13	A'	1309	1271	1.91
14	A'	1256	1219	2.66
15	A'	1191	1156	36.33
16	A'	1126	1093	106.97
17	A'	961	933	4.81
18	A'	602	584	16.85
19	A'	432	419	0.70
20	A'	387	375	3.89
21	A'	151	147	6.61
22	A"	1044	1013	45.01
23	A"	1021	990	4.57
24	A"	994	965	20.12
25	A"	969	940	20.74
26	A"	891	865	9.13
27	A"	656	637	2.95
28	A"	286	278	7.22
29	A"	221	215	1.59
30	A"	99	96	3.26

Atom	x (Å)	y (Å)
C1	-1.110	-1.589
O2	-1.095	-2.808
C3	0.090	-0.746
C4	0.000	0.605
C5	1.133	1.512
C6	1.010	2.852
H7	-2.080	-1.034
H8	1.054	-1.259
H9	-0.996	1.062
H10	2.129	1.061
H11	0.030	3.333
H12	1.882	3.505

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2188	1.4664	2.4587	3.8276	4.9214	1.1176	2.1891	2.6534	4.1851	5.0527	5.9083
O2	1.2188		2.3783	3.5840	4.8609	6.0389	2.0290	2.6493	3.8710	5.0363	6.2433	6.9802
C3	1.4664	2.3783		1.3533	2.4873	3.7136	2.1884	1.0926	2.1082	2.7247	4.0791	4.6135
C4	2.4587	3.5840	1.3533		1.4519	2.4640	2.6478	2.1409	1.0957	2.1777	2.7286	3.4579
C5	3.8276	4.8609	2.4873	1.4519		1.3457	4.0997	2.7719	2.1765	1.0934	2.1292	2.1293
C6	4.9214	6.0389	3.7136	2.4640	1.3457		4.9648	4.1111	2.6887	2.1123	1.0915	1.0897
H7	1.1176	2.0290	2.1884	2.6478	4.0997	4.9648		3.1420	2.3595	4.7017	4.8502	6.0253
H8	2.1891	2.6493	1.0926	2.1409	2.7719	4.1111	3.1420		3.0963	2.5566	4.7046	4.8356
H9	2.6534	3.8710	2.1082	1.0957	2.1765	2.6887	2.3595	3.0963		3.1253	2.4924	3.7756
H10	4.1851	5.0363	2.7247	2.1777	1.0934	2.1123	4.7017	2.5566	3.1253		3.0935	2.4571
H11	5.0527	6.2433	4.0791	2.7286	2.1292	1.0915	4.8502	4.7046	2.4924	3.0935		1.8599
H12	5.9083	6.9802	4.6135	3.4579	2.1293	1.0897	6.0253	4.8356	3.7756	2.4571	1.8599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.330	C1	C3	H8	116.866
O2	C1	C3	124.424	O2	C1	H7	120.487
C3	C1	H7	115.089	C3	C4	C5	124.884
C3	C4	H9	118.444	C4	C3	H8	121.805
C4	C5	C6	123.415	C4	C5	H10	116.946
C5	C4	H9	116.671	C5	C6	H11	121.410
C5	C6	H12	121.576	C6	C5	H10	119.639
H11	C6	H12	117.014

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYP/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	0.589
2	O	-0.551
3	C	0.857
4	C	1.503
5	C	1.199
6	C	0.561
7	H	-0.447
8	H	-0.801
9	H	-0.895
10	H	-0.812
11	H	-0.626
12	H	-0.577

	x	y	z	Total
	1.063	4.200	0.000	4.332
CHELPG
AIM
ESP

	x	y	z
x	9.884	3.310	-0.001
y	3.310	19.292	-0.002
z	-0.001	-0.002	6.331

<r²>	244.193
(<r²>)^1/2	15.627

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)