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	hartrees
Energy at 0K	-269.353403
Energy at 298.15K	-269.358913
HF Energy	-269.353403
Nuclear repulsion energy	193.644200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3126	9.25
2	A'	3174	3062	7.63
3	A'	3158	3047	6.95
4	A'	3147	3037	9.26
5	A'	3123	3014	7.68
6	A'	2855	2755	114.76
7	A'	1765	1703	299.09
8	A'	1686	1627	61.11
9	A'	1644	1587	26.21
10	A'	1461	1410	3.39
11	A'	1415	1366	0.18
12	A'	1325	1279	2.87
13	A'	1315	1269	1.33
14	A'	1257	1213	2.27
15	A'	1192	1151	30.14
16	A'	1122	1082	100.38
17	A'	958	925	5.01
18	A'	588	567	15.07
19	A'	427	412	0.42
20	A'	368	355	3.58
21	A'	140	135	5.40
22	A"	1067	1030	33.45
23	A"	1025	989	2.68
24	A"	999	964	6.37
25	A"	958	925	26.87
26	A"	885	854	5.21
27	A"	658	635	1.55
28	A"	287	277	5.30
29	A"	218	210	1.15
30	A"	99	95	2.42

Atom	x (Å)	y (Å)
C1	-1.084	-1.599
O2	-1.064	-2.814
C3	0.107	-0.747
C4	0.000	0.599
C5	1.112	1.525
C6	0.962	2.859
H7	-2.047	-1.038
H8	1.073	-1.247
H9	-0.999	1.038
H10	2.110	1.092
H11	-0.022	3.317
H12	1.814	3.531

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2157	1.4643	2.4507	3.8182	4.9046	1.1149	2.1848	2.6383	4.1763	5.0296	5.8911
O2	1.2157		2.3764	3.5756	4.8544	6.0241	2.0303	2.6502	3.8530	5.0336	6.2197	6.9670
C3	1.4643	2.3764		1.3501	2.4839	3.7053	2.1740	1.0871	2.0997	2.7190	4.0662	4.6051
C4	2.4507	3.5756	1.3501		1.4467	2.4558	2.6213	2.1347	1.0911	2.1669	2.7184	3.4470
C5	3.8182	4.8544	2.4839	1.4467		1.3419	4.0679	2.7718	2.1662	1.0881	2.1211	2.1248
C6	4.9046	6.0241	3.7053	2.4558	1.3419		4.9235	4.1066	2.6761	2.1065	1.0864	1.0844
H7	1.1149	2.0303	2.1740	2.6213	4.0679	4.9235		3.1267	2.3256	4.6712	4.8031	5.9813
H8	2.1848	2.6502	1.0871	2.1347	2.7718	4.1066	3.1267		3.0839	2.5585	4.6935	4.8342
H9	2.6383	3.8530	2.0997	1.0911	2.1662	2.6761	2.3256	3.0839		3.1095	2.4798	3.7581
H10	4.1763	5.0336	2.7190	2.1669	1.0881	2.1065	4.6712	2.5585	3.1095		3.0821	2.4564
H11	5.0296	6.2197	4.0662	2.7184	2.1211	1.0864	4.8031	4.6935	2.4798	3.0821		1.8482
H12	5.8911	6.9670	4.6051	3.4470	2.1248	1.0844	5.9813	4.8342	3.7581	2.4564	1.8482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.036	C1	C3	H8	117.037
O2	C1	C3	124.669	O2	C1	H7	121.125
C3	C1	H7	114.206	C3	C4	C5	125.234
C3	C4	H9	118.267	C4	C3	H8	121.927
C4	C5	C6	123.398	C4	C5	H10	116.772
C5	C4	H9	116.498	C5	C6	H11	121.372
C5	C6	H12	121.903	C6	C5	H10	119.830
H11	C6	H12	116.725

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: TPSSh/6-31G(2df,p)

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	0.163
2	O	-0.307
3	C	-0.195
4	C	-0.057
5	C	-0.033
6	C	-0.356
7	H	0.086
8	H	0.137
9	H	0.129
10	H	0.131
11	H	0.146
12	H	0.155

	x	y	z	Total
	1.017	3.814	0.000	3.947
CHELPG
AIM
ESP

	x	y	z
x	8.602	2.995	0.000
y	2.995	17.406	0.000
z	0.000	0.000	3.936

<r²>	241.860
(<r²>)^1/2	15.552

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)