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	hartrees
Energy at 0K	-269.018858
Energy at 298.15K	-269.024297
HF Energy	-269.018858
Nuclear repulsion energy	192.193309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3162	5.94
2	A'	3106	3087	5.88
3	A'	3092	3073	6.10
4	A'	3080	3061	5.51
5	A'	3062	3043	5.47
6	A'	2786	2769	105.92
7	A'	1683	1673	342.07
8	A'	1636	1626	94.26
9	A'	1594	1584	20.76
10	A'	1396	1387	4.67
11	A'	1342	1334	0.13
12	A'	1272	1265	2.28
13	A'	1264	1257	1.95
14	A'	1213	1205	5.11
15	A'	1158	1151	21.76
16	A'	1109	1102	99.60
17	A'	933	928	5.28
18	A'	582	578	15.66
19	A'	421	419	0.53
20	A'	372	370	3.42
21	A'	144	143	5.67
22	A"	1009	1003	49.12
23	A"	978	972	1.34
24	A"	953	947	13.79
25	A"	926	920	22.37
26	A"	860	855	8.38
27	A"	634	631	2.56
28	A"	280	278	6.22
29	A"	217	215	1.49
30	A"	96	95	2.56

Atom	x (Å)	y (Å)
C1	-1.099	-1.599
O2	-1.083	-2.829
C3	0.097	-0.752
C4	0.000	0.609
C5	1.125	1.523
C6	0.991	2.871
H7	-2.078	-1.037
H8	1.073	-1.262
H9	-1.008	1.060
H10	2.132	1.077
H11	-0.001	3.346
H12	1.863	3.536

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2304	1.4657	2.4665	3.8327	4.9348	1.1286	2.1976	2.6604	4.1950	5.0655	5.9286
O2	1.2304		2.3891	3.6047	4.8797	6.0661	2.0499	2.6651	3.8898	5.0586	6.2693	7.0143
C3	1.4657	2.3891		1.3642	2.4957	3.7317	2.1932	1.1009	2.1220	2.7357	4.0989	4.6377
C4	2.4665	3.6047	1.3642		1.4490	2.4698	2.6507	2.1563	1.1044	2.1826	2.7370	3.4701
C5	3.8327	4.8797	2.4957	1.4490		1.3555	4.0996	2.7847	2.1826	1.1016	2.1429	2.1450
C6	4.9348	6.0661	3.7317	2.4698	1.3555		4.9689	4.1339	2.6977	2.1270	1.0993	1.0972
H7	1.1286	2.0499	2.1932	2.6507	4.0996	4.9689		3.1582	2.3537	4.7104	4.8501	6.0372
H8	2.1976	2.6651	1.1009	2.1563	2.7847	4.1339	3.1582		3.1175	2.5670	4.7310	4.8627
H9	2.6604	3.8898	2.1220	1.1044	2.1826	2.6977	2.3537	3.1175		3.1403	2.4983	3.7921
H10	4.1950	5.0586	2.7357	2.1826	1.1016	2.1270	4.7104	2.5670	3.1403		3.1145	2.4744
H11	5.0655	6.2693	4.0989	2.7370	2.1429	1.0993	4.8501	4.7310	2.4983	3.1145		1.8741
H12	5.9286	7.0143	4.6377	3.4701	2.1450	1.0972	6.0372	4.8627	3.7921	2.4744	1.8741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.245	C1	C3	H8	117.087
O2	C1	C3	124.559	O2	C1	H7	120.629
C3	C1	H7	114.812	C3	C4	C5	125.011
C3	C4	H9	118.161	C4	C3	H8	121.668
C4	C5	C6	123.409	C4	C5	H10	117.033
C5	C4	H9	116.829	C5	C6	H11	121.251
C5	C6	H12	121.623	C6	C5	H10	119.559
H11	C6	H12	117.126

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBEPBE/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	0.474
2	O	-0.556
3	C	0.815
4	C	1.558
5	C	1.232
6	C	0.310
7	H	-0.387
8	H	-0.752
9	H	-0.854
10	H	-0.752
11	H	-0.564
12	H	-0.524

	x	y	z	Total
	1.153	4.169	0.000	4.326
CHELPG
AIM
ESP

	x	y	z
x	10.453	3.597	0.000
y	3.597	20.152	0.000
z	0.000	0.000	6.426

<r²>	245.815
(<r²>)^1/2	15.678

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)