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	hartrees
Energy at 0K	-267.738710
Energy at 298.15K	-267.744357
HF Energy	-267.738710
Nuclear repulsion energy	193.506114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3110	6.73
2	A'	3240	3071	3.32
3	A'	3216	3048	4.92
4	A'	3191	3025	3.16
5	A'	3178	3012	4.24
6	A'	2931	2778	108.22
7	A'	1764	1672	223.76
8	A'	1746	1655	45.96
9	A'	1697	1608	12.15
10	A'	1513	1434	5.71
11	A'	1458	1382	0.21
12	A'	1388	1315	1.27
13	A'	1370	1298	2.63
14	A'	1319	1250	3.44
15	A'	1219	1155	10.71
16	A'	1113	1055	118.35
17	A'	997	945	4.38
18	A'	621	589	13.68
19	A'	445	422	0.82
20	A'	401	380	4.85
21	A'	159	151	4.91
22	A"	1080	1023	19.05
23	A"	1066	1010	26.39
24	A"	1029	976	76.89
25	A"	998	946	17.41
26	A"	921	873	13.35
27	A"	667	632	4.07
28	A"	287	272	8.67
29	A"	210	199	0.97
30	A"	99	94	1.95

Atom	x (Å)	y (Å)
C1	-1.098	-1.582
O2	-1.100	-2.811
C3	0.107	-0.740
C4	0.000	0.595
C5	1.131	1.515
C6	0.991	2.843
H7	-2.038	-0.995
H8	1.068	-1.242
H9	-0.992	1.048
H10	2.122	1.069
H11	0.011	3.310
H12	1.848	3.506

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2295	1.4692	2.4379	3.8152	4.8928	1.1083	2.1921	2.6315	4.1701	5.0160	5.8790
O2	1.2295		2.3972	3.5796	4.8677	6.0285	2.0438	2.6766	3.8604	5.0436	6.2215	6.9715
C3	1.4692	2.3972		1.3395	2.4768	3.6905	2.1596	1.0847	2.0984	2.7079	4.0516	4.5894
C4	2.4379	3.5796	1.3395		1.4577	2.4566	2.5848	2.1253	1.0904	2.1739	2.7152	3.4481
C5	3.8152	4.8677	2.4768	1.4577		1.3351	4.0422	2.7581	2.1735	1.0867	2.1160	2.1163
C6	4.8928	6.0285	3.6905	2.4566	1.3351		4.8891	4.0859	2.6750	2.1035	1.0861	1.0837
H7	1.1083	2.0438	2.1596	2.5848	4.0422	4.8891		3.1157	2.2948	4.6433	4.7678	5.9464
H8	2.1921	2.6766	1.0847	2.1253	2.7581	4.0859	3.1157		3.0803	2.5401	4.6738	4.8119
H9	2.6315	3.8604	2.0984	1.0904	2.1735	2.6750	2.2948	3.0803		3.1137	2.4748	3.7564
H10	4.1701	5.0436	2.7079	2.1739	1.0867	2.1035	4.6433	2.5401	3.1137		3.0789	2.4523
H11	5.0160	6.2215	4.0516	2.7152	2.1160	1.0861	4.7678	4.6738	2.4748	3.0789		1.8480
H12	5.8790	6.9715	4.5894	3.4481	2.1163	1.0837	5.9464	4.8119	3.7564	2.4523	1.8480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.381	C1	C3	H8	117.473
O2	C1	C3	125.082	O2	C1	H7	121.833
C3	C1	H7	113.085	C3	C4	C5	124.567
C3	C4	H9	119.091	C4	C3	H8	122.146
C4	C5	C6	123.132	C4	C5	H10	116.630
C5	C4	H9	116.342	C5	C6	H11	121.492
C5	C6	H12	121.722	C6	C5	H10	120.238
H11	C6	H12	116.785

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: wB97X-D/3-21G*

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	0.247
2	O	-0.449
3	C	-0.304
4	C	-0.192
5	C	-0.222
6	C	-0.407
7	H	0.174
8	H	0.242
9	H	0.229
10	H	0.232
11	H	0.221
12	H	0.229

	x	y	z	Total
	0.905	3.692	0.000	3.802
CHELPG
AIM
ESP

	x	y	z
x	7.202	2.298	0.000
y	2.298	15.628	0.000
z	0.000	0.000	2.284

<r²>	242.010
(<r²>)^1/2	15.557

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)