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	hartrees
Energy at 0K	-269.054487
Energy at 298.15K	-269.060033
HF Energy	-269.054487
Nuclear repulsion energy	194.266318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3121	10.11
2	A'	3193	3061	7.71
3	A'	3178	3046	7.44
4	A'	3162	3030	9.57
5	A'	3148	3017	6.58
6	A'	2895	2775	117.69
7	A'	1815	1739	372.83
8	A'	1727	1655	61.81
9	A'	1675	1605	25.40
10	A'	1463	1402	5.74
11	A'	1422	1363	0.62
12	A'	1332	1277	2.01
13	A'	1326	1271	2.92
14	A'	1270	1217	4.35
15	A'	1203	1153	24.61
16	A'	1139	1092	110.35
17	A'	972	931	6.30
18	A'	605	580	16.32
19	A'	435	417	0.52
20	A'	384	368	4.65
21	A'	148	142	5.73
22	A"	1055	1011	49.65
23	A"	1026	983	7.83
24	A"	990	949	15.18
25	A"	954	915	34.68
26	A"	881	844	9.85
27	A"	655	628	3.09
28	A"	286	275	8.05
29	A"	214	205	1.32
30	A"	97	93	2.35

Atom	x (Å)	y (Å)
C1	-1.091	-1.590
O2	-1.075	-2.796
C3	0.100	-0.743
C4	0.000	0.597
C5	1.118	1.513
C6	0.979	2.842
H7	-2.056	-1.034
H8	1.063	-1.249
H9	-0.996	1.043
H10	2.114	1.075
H11	-0.002	3.310
H12	1.837	3.505

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2068	1.4617	2.4440	3.8086	4.8913	1.1141	2.1807	2.6347	4.1681	5.0193	5.8765
O2	1.2068		2.3662	3.5599	4.8352	6.0009	2.0174	2.6392	3.8405	5.0156	6.2000	6.9420
C3	1.4617	2.3662		1.3437	2.4745	3.6908	2.1765	1.0876	2.0955	2.7128	4.0539	4.5893
C4	2.4440	3.5599	1.3437		1.4450	2.4489	2.6251	2.1302	1.0913	2.1675	2.7127	3.4397
C5	3.8086	4.8352	2.4745	1.4450		1.3365	4.0700	2.7622	2.1655	1.0884	2.1175	2.1182
C6	4.8913	6.0009	3.6908	2.4489	1.3365		4.9233	4.0917	2.6714	2.1006	1.0868	1.0846
H7	1.1141	2.0174	2.1765	2.6251	4.0700	4.9233		3.1269	2.3324	4.6737	4.8055	5.9805
H8	2.1807	2.6392	1.0876	2.1302	2.7622	4.0917	3.1269		3.0810	2.5503	4.6815	4.8167
H9	2.6347	3.8405	2.0955	1.0913	2.1655	2.6714	2.3324	3.0810		3.1105	2.4752	3.7534
H10	4.1681	5.0156	2.7128	2.1675	1.0884	2.1006	4.6737	2.5503	3.1105		3.0781	2.4464
H11	5.0193	6.2000	4.0539	2.7127	2.1175	1.0868	4.8055	4.6815	2.4752	3.0781		1.8494
H12	5.8765	6.9420	4.5893	3.4397	2.1182	1.0846	5.9805	4.8167	3.7534	2.4464	1.8494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.139	C1	C3	H8	116.849
O2	C1	C3	124.652	O2	C1	H7	120.682
C3	C1	H7	114.665	C3	C4	C5	125.037
C3	C4	H9	118.396	C4	C3	H8	122.013
C4	C5	C6	123.345	C4	C5	H10	116.946
C5	C4	H9	116.566	C5	C6	H11	121.474
C5	C6	H12	121.729	C6	C5	H10	119.709
H11	C6	H12	116.797

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBE1PBE/6-311G*

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	0.102
2	O	-0.307
3	C	-0.272
4	C	-0.184
5	C	-0.191
6	C	-0.430
7	H	0.159
8	H	0.224
9	H	0.218
10	H	0.217
11	H	0.228
12	H	0.236

	x	y	z	Total
	0.964	3.888	0.000	4.005
CHELPG
AIM
ESP

	x	y	z
x	8.354	2.746	0.000
y	2.746	17.311	0.000
z	0.000	0.000	3.906

<r²>	240.875
(<r²>)^1/2	15.520

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)