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	hartrees
Energy at 0K	-269.200226
Energy at 298.15K	-269.205794
HF Energy	-268.856946
Nuclear repulsion energy	194.134931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3127	5.43
2	A'	3189	3065	3.80
3	A'	3174	3050	4.68
4	A'	3160	3037	5.21
5	A'	3144	3021	4.30
6	A'	2909	2795	85.57
7	A'	1731	1663	365.37
8	A'	1691	1625	59.98
9	A'	1641	1577	20.75
10	A'	1464	1407	4.14
11	A'	1413	1358	0.31
12	A'	1330	1278	1.62
13	A'	1321	1270	1.71
14	A'	1268	1219	2.11
15	A'	1200	1153	37.50
16	A'	1129	1085	105.59
17	A'	969	931	3.92
18	A'	603	579	14.73
19	A'	432	416	0.74
20	A'	385	370	3.81
21	A'	150	144	6.51
22	A"	1053	1012	47.96
23	A"	1026	986	3.21
24	A"	992	953	14.79
25	A"	965	928	24.35
26	A"	884	849	7.73
27	A"	658	632	2.76
28	A"	285	274	7.27
29	A"	211	203	1.80
30	A"	96	92	3.15

Atom	x (Å)	y (Å)
C1	-1.094	-1.584
O2	-1.081	-2.800
C3	0.100	-0.743
C4	0.000	0.599
C5	1.122	1.511
C6	0.984	2.842
H7	-2.053	-1.030
H8	1.059	-1.245
H9	-0.991	1.043
H10	2.113	1.073
H11	0.006	3.303
H12	1.841	3.500

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2160	1.4610	2.4418	3.8069	4.8898	1.1073	2.1801	2.6291	4.1651	5.0093	5.8698
O2	1.2160		2.3720	3.5665	4.8413	6.0080	2.0192	2.6451	3.8440	5.0201	6.1989	6.9438
C3	1.4610	2.3720		1.3455	2.4748	3.6923	2.1725	1.0827	2.0931	2.7110	4.0471	4.5854
C4	2.4418	3.5665	1.3455		1.4463	2.4496	2.6210	2.1269	1.0863	2.1659	2.7043	3.4352
C5	3.8069	4.8413	2.4748	1.4463		1.3383	4.0672	2.7571	2.1649	1.0834	2.1118	2.1142
C6	4.8898	6.0080	3.6923	2.4496	1.3383		4.9213	4.0882	2.6718	2.0990	1.0818	1.0796
H7	1.1073	2.0192	2.1725	2.6210	4.0672	4.9213		3.1199	2.3294	4.6672	4.7974	5.9731
H8	2.1801	2.6451	1.0827	2.1269	2.7571	4.0882	3.1199		3.0728	2.5467	4.6691	4.8088
H9	2.6291	3.8440	2.0931	1.0863	2.1649	2.6718	2.3294	3.0728		3.1048	2.4701	3.7487
H10	4.1651	5.0201	2.7110	2.1659	1.0834	2.0990	4.6672	2.5467	3.1048		3.0688	2.4419
H11	5.0093	6.1989	4.0471	2.7043	2.1118	1.0818	4.7974	4.6691	2.4701	3.0688		1.8456
H12	5.8698	6.9438	4.5854	3.4352	2.1142	1.0796	5.9731	4.8088	3.7487	2.4419	1.8456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.877	C1	C3	H8	117.194
O2	C1	C3	124.514	O2	C1	H7	120.644
C3	C1	H7	114.843	C3	C4	C5	124.824
C3	C4	H9	118.410	C4	C3	H8	121.930
C4	C5	C6	123.161	C4	C5	H10	117.052
C5	C4	H9	116.766	C5	C6	H11	121.159
C5	C6	H12	121.574	C6	C5	H10	119.787
H11	C6	H12	117.267

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B2PLYP/aug-cc-pVTZ

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	-0.159
2	O	-0.664
3	C	-0.249
4	C	0.143
5	C	-0.009
6	C	-1.040
7	H	0.440
8	H	0.383
9	H	0.257
10	H	0.265
11	H	0.212
12	H	0.420

	x	y	z	Total
	0.991	4.058	0.000	4.177
CHELPG
AIM
ESP

	x	y	z
x	9.608	3.012	-0.000
y	3.012	18.484	0.000
z	-0.000	0.000	6.334

<r²>	241.708
(<r²>)^1/2	15.547

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)