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	hartrees
Energy at 0K	-269.016772
Energy at 298.15K	-269.022306
HF Energy	-269.016772
Nuclear repulsion energy	193.788540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3131	5.40
2	A'	3211	3068	3.81
3	A'	3194	3051	5.75
4	A'	3179	3037	5.11
5	A'	3162	3020	5.52
6	A'	2927	2796	91.21
7	A'	1803	1722	435.31
8	A'	1724	1647	69.48
9	A'	1672	1597	30.78
10	A'	1458	1393	4.85
11	A'	1414	1351	0.24
12	A'	1325	1266	2.33
13	A'	1320	1261	2.36
14	A'	1265	1209	4.42
15	A'	1203	1149	31.45
16	A'	1146	1095	108.89
17	A'	968	925	6.83
18	A'	603	576	16.51
19	A'	434	415	0.54
20	A'	383	366	4.65
21	A'	148	142	6.53
22	A"	1051	1004	54.63
23	A"	1024	978	5.31
24	A"	990	945	22.80
25	A"	964	921	29.60
26	A"	882	843	10.79
27	A"	653	624	3.38
28	A"	283	270	8.45
29	A"	212	202	1.77
30	A"	97	92	2.94

Atom	x (Å)	y (Å)
C1	-1.097	-1.586
O2	-1.083	-2.802
C3	0.099	-0.746
C4	0.000	0.600
C5	1.124	1.512
C6	0.987	2.847
H7	-2.062	-1.032
H8	1.061	-1.253
H9	-0.995	1.049
H10	2.119	1.070
H11	0.006	3.315
H12	1.849	3.506

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2157	1.4614	2.4454	3.8115	4.8982	1.1128	2.1836	2.6366	4.1706	5.0236	5.8830
O2	1.2157		2.3714	3.5696	4.8452	6.0157	2.0226	2.6448	3.8513	5.0238	6.2128	6.9560
C3	1.4614	2.3714		1.3490	2.4793	3.7005	2.1794	1.0881	2.1017	2.7160	4.0617	4.5980
C4	2.4454	3.5696	1.3490		1.4474	2.4543	2.6291	2.1354	1.0920	2.1705	2.7153	3.4449
C5	3.8115	4.8452	2.4793	1.4474		1.3416	4.0765	2.7659	2.1693	1.0891	2.1214	2.1221
C6	4.8982	6.0157	3.7005	2.4543	1.3416		4.9335	4.1005	2.6767	2.1066	1.0875	1.0852
H7	1.1128	2.0226	2.1794	2.6291	4.0765	4.9335		3.1309	2.3377	4.6791	4.8135	5.9907
H8	2.1836	2.6448	1.0881	2.1354	2.7659	4.1005	3.1309		3.0870	2.5524	4.6886	4.8242
H9	2.6366	3.8513	2.1017	1.0920	2.1693	2.6767	2.3377	3.0870		3.1146	2.4778	3.7593
H10	4.1706	5.0238	2.7160	2.1705	1.0891	2.1066	4.6791	2.5524	3.1146		3.0832	2.4514
H11	5.0236	6.2128	4.0617	2.7153	2.1214	1.0875	4.8135	4.6886	2.4778	3.0832		1.8531
H12	5.8830	6.9560	4.5980	3.4449	2.1221	1.0852	5.9907	4.8242	3.7593	2.4514	1.8531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.900	C1	C3	H8	117.089
O2	C1	C3	124.447	O2	C1	H7	120.529
C3	C1	H7	115.024	C3	C4	C5	124.862
C3	C4	H9	118.480	C4	C3	H8	122.011
C4	C5	C6	123.237	C4	C5	H10	116.976
C5	C4	H9	116.657	C5	C6	H11	121.343
C5	C6	H12	121.599	C6	C5	H10	119.787
H11	C6	H12	117.058

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBE1PBE/6-31+G**

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	0.004
2	O	-0.392
3	C	-0.067
4	C	-0.101
5	C	-0.063
6	C	-0.357
7	H	0.126
8	H	0.179
9	H	0.164
10	H	0.168
11	H	0.165
12	H	0.173

	x	y	z	Total
	1.004	4.244	0.000	4.361
CHELPG
AIM
ESP

	x	y	z
x	8.897	3.020	0.000
y	3.020	18.752	0.000
z	0.000	0.000	5.404

<r²>	242.235
(<r²>)^1/2	15.564

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)