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	hartrees
Energy at 0K	-269.231463
Energy at 298.15K	-269.236978
HF Energy	-269.231463
Nuclear repulsion energy	193.536068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3133	6.62
2	A'	3198	3070	4.86
3	A'	3180	3053	6.66
4	A'	3166	3040	6.30
5	A'	3149	3023	5.96
6	A'	2909	2793	96.59
7	A'	1780	1709	423.59
8	A'	1707	1639	69.89
9	A'	1658	1592	31.20
10	A'	1456	1398	4.56
11	A'	1411	1355	0.05
12	A'	1323	1270	1.99
13	A'	1316	1264	2.05
14	A'	1263	1213	3.29
15	A'	1199	1151	32.97
16	A'	1137	1092	110.64
17	A'	966	927	6.45
18	A'	601	577	16.31
19	A'	432	414	0.56
20	A'	381	366	4.57
21	A'	148	142	6.48
22	A"	1047	1005	53.57
23	A"	1018	977	4.24
24	A"	984	945	19.97
25	A"	957	919	30.63
26	A"	878	843	10.14
27	A"	650	624	3.22
28	A"	281	270	8.17
29	A"	212	203	1.70
30	A"	96	93	2.96

Atom	x (Å)	y (Å)
C1	-1.099	-1.588
O2	-1.085	-2.806
C3	0.097	-0.746
C4	0.000	0.602
C5	1.125	1.513
C6	0.993	2.850
H7	-2.065	-1.034
H8	1.059	-1.254
H9	-0.995	1.052
H10	2.120	1.070
H11	0.014	3.323
H12	1.857	3.507

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2185	1.4624	2.4498	3.8165	4.9064	1.1132	2.1840	2.6414	4.1747	5.0355	5.8905
O2	1.2185		2.3750	3.5764	4.8522	6.0260	2.0248	2.6469	3.8588	5.0298	6.2271	6.9652
C3	1.4624	2.3750		1.3513	2.4826	3.7064	2.1810	1.0882	2.1033	2.7189	4.0703	4.6032
C4	2.4498	3.5764	1.3513		1.4483	2.4581	2.6345	2.1368	1.0920	2.1713	2.7217	3.4483
C5	3.8165	4.8522	2.4826	1.4483		1.3435	4.0827	2.7684	2.1699	1.0892	2.1241	2.1239
C6	4.9064	6.0260	3.7064	2.4581	1.3435		4.9437	4.1051	2.6807	2.1073	1.0876	1.0854
H7	1.1132	2.0248	2.1810	2.6345	4.0827	4.9437		3.1319	2.3443	4.6844	4.8278	6.0005
H8	2.1840	2.6469	1.0882	2.1368	2.7684	4.1051	3.1319		3.0880	2.5550	4.6954	4.8279
H9	2.6414	3.8588	2.1033	1.0920	2.1699	2.6807	2.3443	3.0880		3.1152	2.4854	3.7633
H10	4.1747	5.0298	2.7189	2.1713	1.0892	2.1073	4.6844	2.5550	3.1152		3.0847	2.4515
H11	5.0355	6.2271	4.0703	2.7217	2.1241	1.0876	4.8278	4.6954	2.4854	3.0847		1.8525
H12	5.8905	6.9652	4.6032	3.4483	2.1239	1.0854	6.0005	4.8279	3.7633	2.4515	1.8525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.024	C1	C3	H8	117.037
O2	C1	C3	124.469	O2	C1	H7	120.478
C3	C1	H7	115.053	C3	C4	C5	124.908
C3	C4	H9	118.442	C4	C3	H8	121.939
C4	C5	C6	123.354	C4	C5	H10	116.964
C5	C4	H9	116.650	C5	C6	H11	121.437
C5	C6	H12	121.589	C6	C5	H10	119.681
H11	C6	H12	116.973

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3PW91/6-31+G**

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	0.007
2	O	-0.388
3	C	-0.053
4	C	-0.106
5	C	-0.044
6	C	-0.350
7	H	0.119
8	H	0.170
9	H	0.156
10	H	0.160
11	H	0.160
12	H	0.168

	x	y	z	Total
	1.029	4.266	0.000	4.389
CHELPG
AIM
ESP

	x	y	z
x	8.973	3.129	0.000
y	3.129	18.895	0.000
z	0.000	0.000	5.375

<r²>	242.856
(<r²>)^1/2	15.584

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)