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	hartrees
Energy at 0K	-269.120435
Energy at 298.15K	-269.126010
HF Energy	-269.120435
Nuclear repulsion energy	194.672250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3126	4.53
2	A'	3186	3064	3.67
3	A'	3170	3049	4.55
4	A'	3156	3036	4.71
5	A'	3138	3019	4.35
6	A'	2889	2778	88.51
7	A'	1787	1719	412.42
8	A'	1709	1644	74.58
9	A'	1662	1599	31.61
10	A'	1453	1398	5.14
11	A'	1407	1353	0.02
12	A'	1322	1271	2.52
13	A'	1317	1267	2.45
14	A'	1260	1212	4.46
15	A'	1198	1152	30.49
16	A'	1137	1094	111.85
17	A'	966	929	5.34
18	A'	603	580	16.15
19	A'	434	418	0.53
20	A'	383	368	4.06
21	A'	148	142	6.41
22	A"	1054	1014	44.73
23	A"	1030	991	4.38
24	A"	996	958	22.70
25	A"	968	931	21.24
26	A"	890	856	8.79
27	A"	659	634	2.76
28	A"	287	276	7.30
29	A"	214	205	1.73
30	A"	96	93	2.99

Atom	x (Å)	y (Å)
C1	-1.083	-1.585
O2	-1.068	-2.793
C3	0.106	-0.742
C4	0.000	0.595
C5	1.112	1.512
C6	0.966	2.838
H7	-2.045	-1.029
H8	1.069	-1.242
H9	-0.996	1.035
H10	2.108	1.078
H11	-0.017	3.294
H12	1.819	3.503

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2079	1.4572	2.4344	3.7961	4.8745	1.1112	2.1785	2.6213	4.1561	4.9946	5.8578
O2	1.2079		2.3634	3.5527	4.8258	5.9871	2.0163	2.6404	3.8284	5.0075	6.1776	6.9270
C3	1.4572	2.3634		1.3414	2.4685	3.6818	2.1695	1.0850	2.0907	2.7058	4.0384	4.5781
C4	2.4344	3.5527	1.3414		1.4414	2.4419	2.6111	2.1257	1.0887	2.1625	2.6993	3.4303
C5	3.7961	4.8258	2.4685	1.4414		1.3339	4.0524	2.7546	2.1618	1.0859	2.1103	2.1132
C6	4.8745	5.9871	3.6818	2.4419	1.3339		4.9006	4.0815	2.6649	2.0976	1.0842	1.0819
H7	1.1112	2.0163	2.1695	2.6111	4.0524	4.9006		3.1206	2.3146	4.6564	4.7751	5.9556
H8	2.1785	2.6404	1.0850	2.1257	2.7546	4.0815	3.1206		3.0738	2.5426	4.6649	4.8048
H9	2.6213	3.8284	2.0907	1.0887	2.1618	2.6649	2.3146	3.0738		3.1043	2.4627	3.7443
H10	4.1561	5.0075	2.7058	2.1625	1.0859	2.0976	4.6564	2.5426	3.1043		3.0704	2.4424
H11	4.9946	6.1776	4.0384	2.6993	2.1103	1.0842	4.7751	4.6649	2.4627	3.0704		1.8481
H12	5.8578	6.9270	4.5781	3.4303	2.1132	1.0819	5.9556	4.8048	3.7443	2.4424	1.8481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.825	C1	C3	H8	117.189
O2	C1	C3	124.673	O2	C1	H7	120.722
C3	C1	H7	114.604	C3	C4	C5	124.967
C3	C4	H9	118.331	C4	C3	H8	121.985
C4	C5	C6	123.201	C4	C5	H10	116.963
C5	C4	H9	116.702	C5	C6	H11	121.201
C5	C6	H12	121.675	C6	C5	H10	119.836
H11	C6	H12	117.124

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HSEh1PBE/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	-0.026
2	O	-0.648
3	C	-0.281
4	C	0.091
5	C	-0.041
6	C	-0.945
7	H	0.382
8	H	0.353
9	H	0.231
10	H	0.293
11	H	0.194
12	H	0.397

	x	y	z	Total
	1.032	4.128	0.000	4.255
CHELPG
AIM
ESP

	x	y	z
x	9.618	3.065	0.002
y	3.065	18.703	0.003
z	0.002	0.003	6.243

<r²>	240.090
(<r²>)^1/2	15.495

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)