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	hartrees
Energy at 0K	-269.002954
Energy at 298.15K	-269.008355
HF Energy	-269.002954
Nuclear repulsion energy	192.301594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3150	6.70
2	A'	3114	3078	6.32
3	A'	3097	3062	5.88
4	A'	3090	3055	7.28
5	A'	3064	3029	6.82
6	A'	2805	2773	108.46
7	A'	1696	1677	358.86
8	A'	1640	1622	79.51
9	A'	1598	1580	25.98
10	A'	1411	1395	4.42
11	A'	1363	1348	0.13
12	A'	1282	1267	1.74
13	A'	1274	1260	1.78
14	A'	1226	1212	4.14
15	A'	1168	1154	23.36
16	A'	1112	1100	104.58
17	A'	941	930	6.18
18	A'	584	578	15.31
19	A'	422	417	0.60
20	A'	373	368	3.83
21	A'	146	144	5.62
22	A"	1013	1001	56.48
23	A"	976	965	1.51
24	A"	945	934	11.02
25	A"	912	902	32.53
26	A"	850	840	9.19
27	A"	631	624	3.01
28	A"	277	274	7.05
29	A"	213	211	1.60
30	A"	95	94	2.35

Atom	x (Å)	y (Å)
C1	-1.100	-1.597
O2	-1.084	-2.829
C3	0.097	-0.751
C4	0.000	0.609
C5	1.125	1.522
C6	0.993	2.870
H7	-2.074	-1.037
H8	1.068	-1.261
H9	-1.004	1.060
H10	2.128	1.076
H11	0.006	3.346
H12	1.863	3.531

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2322	1.4647	2.4646	3.8305	4.9327	1.1238	2.1933	2.6583	4.1902	5.0646	5.9225
O2	1.2322		2.3897	3.6048	4.8794	6.0659	2.0467	2.6631	3.8896	5.0561	6.2701	7.0101
C3	1.4647	2.3897		1.3638	2.4949	3.7309	2.1896	1.0966	2.1194	2.7321	4.0982	4.6329
C4	2.4646	3.6048	1.3638		1.4486	2.4696	2.6483	2.1531	1.1005	2.1784	2.7367	3.4659
C5	3.8305	4.8794	2.4949	1.4486		1.3550	4.0968	2.7828	2.1784	1.0975	2.1400	2.1411
C6	4.9327	6.0659	3.7309	2.4696	1.3550		4.9676	4.1315	2.6953	2.1233	1.0955	1.0930
H7	1.1238	2.0467	2.1896	2.6483	4.0968	4.9676		3.1500	2.3546	4.7035	4.8517	6.0314
H8	2.1933	2.6631	1.0966	2.1531	2.7828	4.1315	3.1500		3.1108	2.5655	4.7271	4.8576
H9	2.6583	3.8896	2.1194	1.1005	2.1784	2.6953	2.3546	3.1108		3.1318	2.4990	3.7854
H10	4.1902	5.0561	2.7321	2.1784	1.0975	2.1233	4.7035	2.5655	3.1318		3.1073	2.4699
H11	5.0646	6.2701	4.0982	2.7367	2.1400	1.0955	4.8517	4.7271	2.4990	3.1073		1.8665
H12	5.9225	7.0101	4.6329	3.4659	2.1411	1.0930	6.0314	4.8576	3.7854	2.4699	1.8665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.186	C1	C3	H8	117.086
O2	C1	C3	124.546	O2	C1	H7	120.550
C3	C1	H7	114.904	C3	C4	C5	124.990
C3	C4	H9	118.248	C4	C3	H8	121.728
C4	C5	C6	123.457	C4	C5	H10	116.977
C5	C4	H9	116.762	C5	C6	H11	121.320
C5	C6	H12	121.627	C6	C5	H10	119.566
H11	C6	H12	117.053

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBEPBEultrafine/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	-0.058
2	O	-0.361
3	C	0.010
4	C	-0.131
5	C	0.035
6	C	-0.405
7	H	0.118
8	H	0.163
9	H	0.150
10	H	0.153
11	H	0.161
12	H	0.166

	x	y	z	Total
	1.131	4.260	0.000	4.407
CHELPG
AIM
ESP

	x	y	z
x	9.714	3.546	0.000
y	3.546	19.958	0.000
z	0.000	0.000	5.599

<r²>	245.700
(<r²>)^1/2	15.675

All results from a given calculation for C5H6O (Pentadienal)

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

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)