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	hartrees
Energy at 0K	-269.291102
Energy at 298.15K	-269.296667
HF Energy	-269.291102
Nuclear repulsion energy	194.240590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3111	8.57
2	A'	3197	3058	5.14
3	A'	3183	3045	6.48
4	A'	3159	3022	7.36
5	A'	3150	3013	6.54
6	A'	2889	2764	107.40
7	A'	1829	1750	388.86
8	A'	1746	1670	48.06
9	A'	1686	1613	27.42
10	A'	1461	1398	5.13
11	A'	1425	1363	1.15
12	A'	1338	1280	2.16
13	A'	1332	1274	2.67
14	A'	1272	1217	2.98
15	A'	1201	1148	27.19
16	A'	1126	1077	113.67
17	A'	971	928	4.59
18	A'	611	585	15.46
19	A'	436	417	0.81
20	A'	392	375	4.70
21	A'	155	148	6.34
22	A"	1052	1006	34.45
23	A"	1034	989	10.43
24	A"	999	956	38.47
25	A"	971	929	23.78
26	A"	885	847	8.84
27	A"	656	627	2.80
28	A"	281	269	7.97
29	A"	200	192	1.45
30	A"	94	89	3.00

Atom	x (Å)	y (Å)
C1	-1.103	-1.586
O2	-1.089	-2.791
C3	0.099	-0.740
C4	0.000	0.595
C5	1.130	1.510
C6	0.994	2.836
H7	-2.064	-1.024
H8	1.059	-1.248
H9	-0.992	1.047
H10	2.122	1.065
H11	0.014	3.303
H12	1.854	3.495

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2047	1.4693	2.4438	3.8173	4.8936	1.1129	2.1878	2.6354	4.1741	5.0145	5.8786
O2	1.2047		2.3691	3.5561	4.8393	5.9993	2.0175	2.6436	3.8390	5.0168	6.1922	6.9401
C3	1.4693	2.3691		1.3388	2.4756	3.6865	2.1810	1.0862	2.0939	2.7112	4.0440	4.5846
C4	2.4438	3.5561	1.3388		1.4543	2.4514	2.6233	2.1257	1.0901	2.1730	2.7079	3.4420
C5	3.8173	4.8393	2.4756	1.4543		1.3326	4.0774	2.7595	2.1718	1.0869	2.1118	2.1127
C6	4.8936	5.9993	3.6865	2.4514	1.3326		4.9245	4.0847	2.6724	2.0995	1.0858	1.0835
H7	1.1129	2.0175	2.1810	2.6233	4.0774	4.9245		3.1305	2.3326	4.6778	4.8000	5.9810
H8	2.1878	2.6436	1.0862	2.1257	2.7595	4.0847	3.1305		3.0781	2.5457	4.6696	4.8097
H9	2.6354	3.8390	2.0939	1.0901	2.1718	2.6724	2.3326	3.0781		3.1134	2.4695	3.7535
H10	4.1741	5.0168	2.7112	2.1730	1.0869	2.0995	4.6778	2.5457	3.1134		3.0744	2.4450
H11	5.0145	6.1922	4.0440	2.7079	2.1118	1.0858	4.8000	4.6696	2.4695	3.0744		1.8500
H12	5.8786	6.9401	4.5846	3.4420	2.1127	1.0835	5.9810	4.8097	3.7535	2.4450	1.8500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.908	C1	C3	H8	116.977
O2	C1	C3	124.448	O2	C1	H7	120.981
C3	C1	H7	114.570	C3	C4	C5	124.782
C3	C4	H9	118.741	C4	C3	H8	122.114
C4	C5	C6	123.139	C4	C5	H10	116.803
C5	C4	H9	116.478	C5	C6	H11	121.340
C5	C6	H12	121.616	C6	C5	H10	120.058
H11	C6	H12	117.043

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: wB97X-D/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	0.195
2	O	-0.301
3	C	-0.190
4	C	-0.085
5	C	-0.131
6	C	-0.202
7	H	0.071
8	H	0.133
9	H	0.124
10	H	0.124
11	H	0.127
12	H	0.135

	x	y	z	Total
	0.876	3.800	0.000	3.899
CHELPG
AIM
ESP

	x	y	z
x	8.228	2.456	0.000
y	2.456	16.952	0.000
z	0.000	0.000	4.017

<r²>	240.938
(<r²>)^1/2	15.522

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)