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	hartrees
Energy at 0K	-269.190368
Energy at 298.15K	-269.195837
HF Energy	-269.190368
Nuclear repulsion energy	192.433795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3193	10.68
2	A'	3122	3122	9.89
3	A'	3108	3108	8.92
4	A'	3093	3093	9.82
5	A'	3081	3081	5.85
6	A'	2799	2799	117.34
7	A'	1684	1684	359.33
8	A'	1641	1641	94.92
9	A'	1599	1599	20.18
10	A'	1417	1417	4.11
11	A'	1365	1365	0.54
12	A'	1294	1294	1.46
13	A'	1282	1282	1.74
14	A'	1233	1233	2.68
15	A'	1171	1171	29.29
16	A'	1109	1109	105.71
17	A'	946	946	4.63
18	A'	591	591	15.77
19	A'	426	426	0.68
20	A'	381	381	3.44
21	A'	148	148	5.78
22	A"	1017	1017	49.09
23	A"	985	985	2.13
24	A"	958	958	11.92
25	A"	931	931	23.36
26	A"	862	862	7.84
27	A"	636	636	2.60
28	A"	278	278	6.33
29	A"	214	214	1.54
30	A"	93	93	2.65

Atom	x (Å)	y (Å)
C1	-1.106	-1.595
O2	-1.094	-2.822
C3	0.092	-0.750
C4	0.000	0.610
C5	1.131	1.516
C6	1.006	2.864
H7	-2.079	-1.031
H8	1.063	-1.258
H9	-1.001	1.065
H10	2.131	1.064
H11	0.021	3.343
H12	1.880	3.521

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2273	1.4665	2.4665	3.8318	4.9339	1.1243	2.1956	2.6619	4.1895	5.0652	5.9234
O2	1.2273		2.3874	3.6017	4.8750	6.0613	2.0440	2.6639	3.8882	5.0499	6.2653	7.0051
C3	1.4665	2.3874		1.3626	2.4925	3.7276	2.1897	1.0963	2.1186	2.7291	4.0938	4.6297
C4	2.4665	3.6017	1.3626		1.4493	2.4686	2.6490	2.1495	1.0996	2.1790	2.7339	3.4653
C5	3.8318	4.8750	2.4925	1.4493		1.3541	4.0982	2.7752	2.1790	1.0972	2.1383	2.1402
C6	4.9339	6.0613	3.7276	2.4686	1.3541		4.9692	4.1230	2.6950	2.1227	1.0953	1.0933
H7	1.1243	2.0440	2.1897	2.6490	4.0982	4.9692		3.1508	2.3576	4.7032	4.8529	6.0330
H8	2.1956	2.6639	1.0963	2.1495	2.7752	4.1230	3.1508		3.1080	2.5565	4.7185	4.8486
H9	2.6619	3.8882	2.1186	1.0996	2.1790	2.6950	2.3576	3.1080		3.1319	2.4970	3.7853
H10	4.1895	5.0499	2.7291	2.1790	1.0972	2.1227	4.7032	2.5565	3.1319		3.1060	2.4693
H11	5.0652	6.2653	4.0938	2.7339	2.1383	1.0953	4.8529	4.7185	2.4970	3.1060		1.8673
H12	5.9234	7.0051	4.6297	3.4653	2.1402	1.0933	6.0330	4.8486	3.7853	2.4693	1.8673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.309	C1	C3	H8	117.170
O2	C1	C3	124.584	O2	C1	H7	120.673
C3	C1	H7	114.743	C3	C4	C5	124.829
C3	C4	H9	118.341	C4	C3	H8	121.521
C4	C5	C6	123.392	C4	C5	H10	116.995
C5	C4	H9	116.830	C5	C6	H11	121.263
C5	C6	H12	121.606	C6	C5	H10	119.613
H11	C6	H12	117.132

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B97D3/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	0.514
2	O	-0.570
3	C	0.816
4	C	1.456
5	C	1.162
6	C	0.422
7	H	-0.389
8	H	-0.741
9	H	-0.842
10	H	-0.744
11	H	-0.562
12	H	-0.521

	x	y	z	Total
	1.165	4.210	0.000	4.368
CHELPG
AIM
ESP

	x	y	z
x	10.369	3.642	0.000
y	3.642	20.055	0.000
z	0.000	0.000	6.468

<r²>	245.376
(<r²>)^1/2	15.664

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)