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	hartrees
Energy at 0K	-269.335894
Energy at 298.15K	-269.341462
HF Energy	-269.335894
Nuclear repulsion energy	193.110795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3143	7.15
2	A'	3171	3076	6.58
3	A'	3156	3061	6.26
4	A'	3141	3047	6.51
5	A'	3128	3034	5.08
6	A'	2852	2767	117.30
7	A'	1782	1728	329.47
8	A'	1703	1652	57.24
9	A'	1655	1606	20.78
10	A'	1438	1395	4.40
11	A'	1398	1356	0.50
12	A'	1312	1272	2.97
13	A'	1305	1266	2.63
14	A'	1247	1210	4.85
15	A'	1183	1147	20.52
16	A'	1126	1092	103.59
17	A'	962	933	5.32
18	A'	600	582	16.20
19	A'	432	419	0.62
20	A'	384	373	3.78
21	A'	151	146	5.19
22	A"	1053	1021	30.88
23	A"	1022	992	5.79
24	A"	990	961	8.64
25	A"	953	924	23.26
26	A"	884	858	6.31
27	A"	657	637	1.83
28	A"	287	279	5.39
29	A"	222	215	1.07
30	A"	100	97	2.34

Atom	x (Å)	y (Å)
C1	-1.106	-1.595
O2	-1.089	-2.810
C3	0.092	-0.746
C4	0.000	0.603
C5	1.129	1.516
C6	1.002	2.855
H7	-2.075	-1.027
H8	1.059	-1.260
H9	-0.999	1.058
H10	2.128	1.065
H11	0.018	3.332
H12	1.874	3.511

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2154	1.4684	2.4603	3.8301	4.9234	1.1233	2.1905	2.6547	4.1870	5.0535	5.9121
O2	1.2154		2.3782	3.5825	4.8611	6.0382	2.0376	2.6486	3.8690	5.0362	6.2411	6.9814
C3	1.4684	2.3782		1.3521	2.4879	3.7136	2.1857	1.0948	2.1085	2.7244	4.0788	4.6151
C4	2.4603	3.5825	1.3521		1.4517	2.4645	2.6389	2.1430	1.0980	2.1772	2.7293	3.4600
C5	3.8301	4.8611	2.4879	1.4517		1.3447	4.0906	2.7767	2.1770	1.0956	2.1293	2.1302
C6	4.9234	6.0382	3.7136	2.4645	1.3447		4.9535	4.1150	2.6896	2.1137	1.0941	1.0919
H7	1.1233	2.0376	2.1857	2.6389	4.0906	4.9535		3.1428	2.3462	4.6948	4.8358	6.0164
H8	2.1905	2.6486	1.0948	2.1430	2.7767	4.1150	3.1428		3.0999	2.5591	4.7088	4.8405
H9	2.6547	3.8690	2.1085	1.0980	2.1770	2.6896	2.3462	3.0999		3.1270	2.4914	3.7787
H10	4.1870	5.0362	2.7244	2.1772	1.0956	2.1137	4.6948	2.5591	3.1270		3.0968	2.4590
H11	5.0535	6.2411	4.0788	2.7293	2.1293	1.0941	4.8358	4.7088	2.4914	3.0968		1.8653
H12	5.9121	6.9814	4.6151	3.4600	2.1302	1.0919	6.0164	4.8405	3.7787	2.4590	1.8653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.395	C1	C3	H8	116.680
O2	C1	C3	124.504	O2	C1	H7	121.159
C3	C1	H7	114.337	C3	C4	C5	125.039
C3	C4	H9	118.390	C4	C3	H8	121.926
C4	C5	C6	123.549	C4	C5	H10	116.764
C5	C4	H9	116.571	C5	C6	H11	121.294
C5	C6	H12	121.563	C6	C5	H10	119.687
H11	C6	H12	117.142

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYPultrafine/cc-pVDZ

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	0.179
2	O	-0.206
3	C	-0.036
4	C	0.061
5	C	-0.023
6	C	0.043
7	H	-0.032
8	H	-0.009
9	H	-0.015
10	H	-0.013
11	H	0.021
12	H	0.031

	x	y	z	Total
	0.973	3.667	0.000	3.794
CHELPG
AIM
ESP

	x	y	z
x	8.679	2.868	0.000
y	2.868	17.415	0.000
z	0.000	0.000	3.550

<r²>	243.431
(<r²>)^1/2	15.602

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)