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	hartrees
Energy at 0K	-269.420442
Energy at 298.15K	-269.426021
HF Energy	-269.420442
Nuclear repulsion energy	194.030765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3114	7.10
2	A'	3169	3053	6.11
3	A'	3152	3036	6.16
4	A'	3143	3028	6.25
5	A'	3124	3009	4.80
6	A'	2874	2769	100.23
7	A'	1758	1694	378.64
8	A'	1692	1630	68.11
9	A'	1649	1589	33.56
10	A'	1462	1409	4.83
11	A'	1419	1367	0.17
12	A'	1332	1284	1.60
13	A'	1323	1274	2.05
14	A'	1273	1226	1.81
15	A'	1198	1155	33.54
16	A'	1120	1079	118.94
17	A'	969	934	5.04
18	A'	609	586	16.00
19	A'	434	418	0.77
20	A'	390	376	4.33
21	A'	153	148	6.24
22	A"	1052	1013	47.71
23	A"	1021	983	3.69
24	A"	991	955	22.39
25	A"	965	929	26.14
26	A"	884	852	9.96
27	A"	656	632	3.26
28	A"	283	273	7.31
29	A"	215	207	1.57
30	A"	98	94	2.97

Atom	x (Å)	y (Å)
C1	-1.102	-1.586
O2	-1.087	-2.798
C3	0.092	-0.741
C4	0.000	0.601
C5	1.126	1.510
C6	1.001	2.841
H7	-2.066	-1.033
H8	1.050	-1.250
H9	-0.990	1.053
H10	2.116	1.063
H11	0.027	3.319
H12	1.865	3.492

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2126	1.4626	2.4487	3.8139	4.9009	1.1112	2.1786	2.6413	4.1681	5.0330	5.8814
O2	1.2126		2.3709	3.5685	4.8429	6.0132	2.0187	2.6391	3.8526	5.0167	6.2177	6.9486
C3	1.4626	2.3709		1.3449	2.4769	3.6955	2.1777	1.0852	2.0951	2.7115	4.0603	4.5896
C4	2.4487	3.5685	1.3449		1.4468	2.4535	2.6343	2.1278	1.0888	2.1657	2.7182	3.4407
C5	3.8139	4.8429	2.4769	1.4468		1.3370	4.0811	2.7606	2.1647	1.0861	2.1164	2.1158
C6	4.9009	6.0132	3.6955	2.4535	1.3370		4.9412	4.0910	2.6759	2.0985	1.0844	1.0821
H7	1.1112	2.0187	2.1777	2.6343	4.0811	4.9412		3.1241	2.3475	4.6781	4.8294	5.9945
H8	2.1786	2.6391	1.0852	2.1278	2.7606	4.0910	3.1241		3.0769	2.5466	4.6817	4.8115
H9	2.6413	3.8526	2.0951	1.0888	2.1647	2.6759	2.3475	3.0769		3.1061	2.4837	3.7552
H10	4.1681	5.0167	2.7115	2.1657	1.0861	2.0985	4.6781	2.5466	3.1061		3.0740	2.4420
H11	5.0330	6.2177	4.0603	2.7182	2.1164	1.0844	4.8294	4.6817	2.4837	3.0740		1.8458
H12	5.8814	6.9486	4.5896	3.4407	2.1158	1.0821	5.9945	4.8115	3.7552	2.4420	1.8458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.373	C1	C3	H8	116.762
O2	C1	C3	124.545	O2	C1	H7	120.557
C3	C1	H7	114.898	C3	C4	C5	125.015
C3	C4	H9	118.458	C4	C3	H8	121.865
C4	C5	C6	123.558	C4	C5	H10	116.803
C5	C4	H9	116.527	C5	C6	H11	121.511
C5	C6	H12	121.640	C6	C5	H10	119.639
H11	C6	H12	116.849

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYPultrafine/TZVP

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	0.050
2	O	-0.283
3	C	-0.045
4	C	-0.118
5	C	-0.079
6	C	-0.246
7	H	0.056
8	H	0.143
9	H	0.134
10	H	0.133
11	H	0.127
12	H	0.127

	x	y	z	Total
	1.017	4.117	0.000	4.241
CHELPG
AIM
ESP

	x	y	z
x	8.846	3.012	0.000
y	3.012	18.412	0.000
z	0.000	0.000	5.074

<r²>	242.173
(<r²>)^1/2	15.562

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)