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	hartrees
Energy at 0K	-269.264383
Energy at 298.15K	-269.269914
HF Energy	-269.264383
Nuclear repulsion energy	194.304683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3249	3.38
2	A'	3176	3176	1.98
3	A'	3155	3155	3.90
4	A'	3145	3145	3.44
5	A'	3125	3125	4.44
6	A'	2949	2949	85.10
7	A'	1849	1849	378.88
8	A'	1737	1737	48.99
9	A'	1683	1683	24.39
10	A'	1456	1456	5.39
11	A'	1420	1420	2.09
12	A'	1323	1323	2.79
13	A'	1320	1320	3.07
14	A'	1257	1257	3.81
15	A'	1190	1190	27.49
16	A'	1128	1128	103.52
17	A'	964	964	5.00
18	A'	606	606	15.88
19	A'	434	434	0.62
20	A'	388	388	4.77
21	A'	151	151	5.97
22	A"	1052	1052	33.24
23	A"	1035	1035	14.09
24	A"	999	999	44.54
25	A"	973	973	19.55
26	A"	882	882	8.94
27	A"	653	653	2.77
28	A"	279	279	8.86
29	A"	196	196	1.41
30	A"	93	93	2.75

Atom	x (Å)	y (Å)
C1	-1.107	-1.584
O2	-1.090	-2.787
C3	0.099	-0.740
C4	0.000	0.595
C5	1.133	1.508
C6	0.996	2.833
H7	-2.066	-1.024
H8	1.057	-1.252
H9	-0.991	1.048
H10	2.123	1.060
H11	0.014	3.296
H12	1.854	3.493

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2032	1.4712	2.4434	3.8174	4.8920	1.1103	2.1888	2.6339	4.1738	5.0064	5.8773
O2	1.2032		2.3664	3.5527	4.8355	5.9947	2.0150	2.6389	3.8357	5.0119	6.1817	6.9358
C3	1.4712	2.3664		1.3388	2.4745	3.6847	2.1828	1.0857	2.0942	2.7091	4.0369	4.5832
C4	2.4434	3.5527	1.3388		1.4551	2.4503	2.6240	2.1273	1.0898	2.1735	2.7010	3.4409
C5	3.8174	4.8355	2.4745	1.4551		1.3330	4.0790	2.7601	2.1735	1.0863	2.1094	2.1126
C6	4.8920	5.9947	3.6847	2.4503	1.3330		4.9244	4.0854	2.6716	2.1013	1.0851	1.0826
H7	1.1103	2.0150	2.1828	2.6240	4.0790	4.9244		3.1305	2.3335	4.6782	4.7939	5.9806
H8	2.1888	2.6389	1.0857	2.1273	2.7601	4.0854	3.1305		3.0791	2.5457	4.6651	4.8114
H9	2.6339	3.8357	2.0942	1.0898	2.1735	2.6716	2.3335	3.0791		3.1143	2.4625	3.7520
H10	4.1738	5.0119	2.7091	2.1735	1.0863	2.1013	4.6782	2.5457	3.1143		3.0733	2.4480
H11	5.0064	6.1817	4.0369	2.7010	2.1094	1.0851	4.7939	4.6651	2.4625	3.0733		1.8506
H12	5.8773	6.9358	4.5832	3.4409	2.1126	1.0826	5.9806	4.8114	3.7520	2.4480	1.8506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.737	C1	C3	H8	116.944
O2	C1	C3	124.162	O2	C1	H7	121.095
C3	C1	H7	114.742	C3	C4	C5	124.619
C3	C4	H9	118.797	C4	C3	H8	122.319
C4	C5	C6	122.944	C4	C5	H10	116.822
C5	C4	H9	116.584	C5	C6	H11	121.119
C5	C6	H12	121.643	C6	C5	H10	120.234
H11	C6	H12	117.238

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: M06-2X/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	0.203
2	O	-0.323
3	C	-0.210
4	C	-0.112
5	C	-0.141
6	C	-0.233
7	H	0.092
8	H	0.152
9	H	0.144
10	H	0.142
11	H	0.139
12	H	0.146

	x	y	z	Total
	0.830	3.743	0.000	3.834
CHELPG
AIM
ESP

	x	y	z
x	8.062	2.464	0.000
y	2.464	16.590	0.000
z	0.000	0.000	4.022

<r²>	240.796
(<r²>)^1/2	15.518

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)