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	hartrees
Energy at 0K	-269.420715
Energy at 298.15K	-269.426290
HF Energy	-269.420715
Nuclear repulsion energy	194.256681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3118	5.83
2	A'	3162	3057	5.09
3	A'	3145	3041	4.79
4	A'	3136	3033	6.21
5	A'	3119	3016	3.74
6	A'	2867	2773	90.21
7	A'	1760	1702	407.67
8	A'	1688	1632	68.13
9	A'	1645	1591	36.34
10	A'	1460	1411	4.14
11	A'	1413	1367	0.12
12	A'	1330	1286	1.61
13	A'	1321	1277	1.82
14	A'	1269	1227	1.77
15	A'	1197	1158	37.26
16	A'	1121	1084	115.99
17	A'	967	935	4.31
18	A'	606	586	16.29
19	A'	433	419	0.72
20	A'	388	375	3.97
21	A'	151	146	6.45
22	A"	1054	1019	44.06
23	A"	1027	993	2.61
24	A"	996	963	20.86
25	A"	967	935	22.92
26	A"	891	861	8.31
27	A"	658	636	2.81
28	A"	284	275	7.26
29	A"	215	208	1.73
30	A"	97	94	3.18

Atom	x (Å)	y (Å)
C1	-1.097	-1.586
O2	-1.082	-2.796
C3	0.095	-0.741
C4	0.000	0.599
C5	1.122	1.510
C6	0.991	2.840
H7	-2.060	-1.033
H8	1.054	-1.247
H9	-0.991	1.047
H10	2.113	1.068
H11	0.016	3.311
H12	1.851	3.495

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2104	1.4612	2.4449	3.8094	4.8937	1.1103	2.1778	2.6351	4.1648	5.0222	5.8745
O2	1.2104		2.3682	3.5634	4.8377	6.0052	2.0162	2.6385	3.8443	5.0136	6.2055	6.9415
C3	1.4612	2.3682		1.3438	2.4747	3.6916	2.1751	1.0841	2.0925	2.7098	4.0535	4.5860
C4	2.4449	3.5634	1.3438		1.4456	2.4503	2.6282	2.1261	1.0875	2.1642	2.7123	3.4372
C5	3.8094	4.8377	2.4747	1.4456		1.3360	4.0738	2.7584	2.1633	1.0850	2.1135	2.1146
C6	4.8937	6.0052	3.6916	2.4503	1.3360		4.9306	4.0876	2.6726	2.0972	1.0830	1.0809
H7	1.1103	2.0162	2.1751	2.6282	4.0738	4.9306		3.1216	2.3389	4.6719	4.8152	5.9835
H8	2.1778	2.6385	1.0841	2.1261	2.7584	4.0876	3.1216		3.0735	2.5456	4.6753	4.8091
H9	2.6351	3.8443	2.0925	1.0875	2.1633	2.6726	2.3389	3.0735		3.1038	2.4782	3.7509
H10	4.1648	5.0136	2.7098	2.1642	1.0850	2.0972	4.6719	2.5456	3.1038		3.0707	2.4419
H11	5.0222	6.2055	4.0535	2.7123	2.1135	1.0830	4.8152	4.6753	2.4782	3.0707		1.8435
H12	5.8745	6.9415	4.5860	3.4372	2.1146	1.0809	5.9835	4.8091	3.7509	2.4419	1.8435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.235	C1	C3	H8	116.876
O2	C1	C3	124.585	O2	C1	H7	120.577
C3	C1	H7	114.838	C3	C4	C5	125.004
C3	C4	H9	118.402	C4	C3	H8	121.889
C4	C5	C6	123.450	C4	C5	H10	116.854
C5	C4	H9	116.594	C5	C6	H11	121.434
C5	C6	H12	121.718	C6	C5	H10	119.695
H11	C6	H12	116.848

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.264
2	O	-0.632
3	C	-0.184
4	C	0.190
5	C	0.038
6	C	-0.471
7	H	0.108
8	H	0.134
9	H	0.125
10	H	0.129
11	H	0.142
12	H	0.156

	x	y	z	Total
	1.040	4.165	0.000	4.293
CHELPG
AIM
ESP

	x	y	z
x	9.593	3.198	0.000
y	3.198	18.867	0.000
z	0.000	0.000	6.217

<r²>	241.653
(<r²>)^1/2	15.545

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)