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	hartrees
Energy at 0K	-269.230820
Energy at 298.15K	-269.236261
HF Energy	-269.230820
Nuclear repulsion energy	191.680626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3164	9.48
2	A'	3083	3088	10.59
3	A'	3069	3074	6.65
4	A'	3061	3065	8.72
5	A'	3040	3045	6.66
6	A'	2730	2735	137.99
7	A'	1690	1692	264.27
8	A'	1627	1629	57.42
9	A'	1588	1591	19.22
10	A'	1399	1401	3.59
11	A'	1356	1358	0.24
12	A'	1278	1280	2.46
13	A'	1267	1269	1.92
14	A'	1214	1216	3.80
15	A'	1152	1154	16.02
16	A'	1091	1092	101.33
17	A'	939	941	4.72
18	A'	585	586	14.87
19	A'	420	421	0.65
20	A'	374	375	3.24
21	A'	146	146	4.35
22	A"	1022	1024	28.55
23	A"	983	984	2.65
24	A"	955	956	5.92
25	A"	911	913	21.24
26	A"	858	860	4.90
27	A"	637	638	1.51
28	A"	279	280	4.07
29	A"	220	220	0.88
30	A"	98	99	1.86

Atom	x (Å)	y (Å)
C1	-1.109	-1.607
O2	-1.090	-2.836
C3	0.091	-0.751
C4	0.000	0.611
C5	1.131	1.527
C6	1.006	2.878
H7	-2.087	-1.033
H8	1.065	-1.267
H9	-1.007	1.067
H10	2.136	1.074
H11	0.017	3.361
H12	1.886	3.536

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2298	1.4740	2.4800	3.8517	4.9588	1.1338	2.2009	2.6758	4.2094	5.0941	5.9516
O2	1.2298		2.3966	3.6160	4.8959	6.0870	2.0605	2.6666	3.9043	5.0697	6.2958	7.0334
C3	1.4740	2.3966		1.3656	2.5040	3.7430	2.1963	1.1022	2.1242	2.7411	4.1131	4.6480
C4	2.4800	3.6160	1.3656		1.4547	2.4801	2.6569	2.1592	1.1054	2.1857	2.7500	3.4803
C5	3.8517	4.8959	2.5040	1.4547		1.3570	4.1115	2.7944	2.1865	1.1029	2.1459	2.1467
C6	4.9588	6.0870	3.7430	2.4801	1.3570		4.9865	4.1453	2.7081	2.1287	1.1010	1.0987
H7	1.1338	2.0605	2.1963	2.6569	4.1115	4.9865		3.1609	2.3614	4.7196	4.8719	6.0549
H8	2.2009	2.6666	1.1022	2.1592	2.7944	4.1453	3.1609		3.1211	2.5741	4.7452	4.8726
H9	2.6758	3.9043	2.1242	1.1054	2.1865	2.7081	2.3614	3.1211		3.1433	2.5123	3.8036
H10	4.2094	5.0697	2.7411	2.1857	1.1029	2.1287	4.7196	2.5741	3.1433		3.1181	2.4748
H11	5.0941	6.2958	4.1131	2.7500	2.1459	1.1010	4.8719	4.7452	2.5123	3.1181		1.8774
H12	5.9516	7.0334	4.6480	3.4803	2.1467	1.0987	6.0549	4.8726	3.8036	2.4748	1.8774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.654	C1	C3	H8	116.631
O2	C1	C3	124.603	O2	C1	H7	121.286
C3	C1	H7	114.111	C3	C4	C5	125.174
C3	C4	H9	118.176	C4	C3	H8	121.716
C4	C5	C6	123.750	C4	C5	H10	116.759
C5	C4	H9	116.650	C5	C6	H11	121.278
C5	C6	H12	121.541	C6	C5	H10	119.491
H11	C6	H12	117.181

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: BLYP/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	0.152
2	O	-0.178
3	C	0.004
4	C	0.082
5	C	0.006
6	C	0.069
7	H	-0.051
8	H	-0.032
9	H	-0.037
10	H	-0.034
11	H	0.005
12	H	0.014

	x	y	z	Total
	1.057	3.589	0.000	3.741
CHELPG
AIM
ESP

	x	y	z
x	9.261	3.254	0.000
y	3.254	18.184	0.000
z	0.000	0.000	3.578

<r²>	246.762
(<r²>)^1/2	15.709

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)