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	hartrees
Energy at 0K	-269.016598
Energy at 298.15K	-269.022152
HF Energy	-269.016598
Nuclear repulsion energy	193.667869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3148	4.25
2	A'	3202	3079	3.81
3	A'	3188	3065	5.14
4	A'	3168	3046	4.42
5	A'	3156	3034	4.93
6	A'	2889	2778	108.58
7	A'	1822	1752	354.36
8	A'	1731	1664	59.57
9	A'	1677	1612	20.16
10	A'	1435	1380	5.27
11	A'	1398	1344	1.12
12	A'	1310	1260	3.10
13	A'	1304	1254	4.69
14	A'	1245	1197	7.42
15	A'	1184	1138	14.39
16	A'	1143	1099	101.46
17	A'	960	923	6.50
18	A'	599	576	16.33
19	A'	434	417	0.46
20	A'	379	365	4.15
21	A'	147	141	5.28
22	A"	1053	1012	34.41
23	A"	1027	987	8.63
24	A"	990	952	11.05
25	A"	955	918	25.42
26	A"	883	849	7.51
27	A"	656	631	2.03
28	A"	288	277	6.24
29	A"	217	209	1.16
30	A"	99	95	2.27

Atom	x (Å)	y (Å)
C1	-1.092	-1.593
O2	-1.074	-2.804
C3	0.103	-0.746
C4	0.000	0.598
C5	1.119	1.517
C6	0.977	2.851
H7	-2.060	-1.026
H8	1.071	-1.255
H9	-1.003	1.044
H10	2.121	1.077
H11	-0.014	3.315
H12	1.841	3.518

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2111	1.4640	2.4484	3.8157	4.9021	1.1221	2.1893	2.6390	4.1775	5.0253	5.8927
O2	1.2111		2.3705	3.5681	4.8458	6.0157	2.0333	2.6464	3.8491	5.0272	6.2105	6.9619
C3	1.4640	2.3705		1.3487	2.4811	3.7022	2.1800	1.0943	2.1046	2.7201	4.0632	4.6051
C4	2.4484	3.5681	1.3487		1.4476	2.4553	2.6227	2.1408	1.0979	2.1746	2.7168	3.4515
C5	3.8157	4.8458	2.4811	1.4476		1.3417	4.0701	2.7725	2.1740	1.0950	2.1251	2.1273
C6	4.9021	6.0157	3.7022	2.4553	1.3417		4.9241	4.1074	2.6804	2.1117	1.0938	1.0915
H7	1.1221	2.0333	2.1800	2.6227	4.0701	4.9241		3.1393	2.3237	4.6796	4.7986	5.9880
H8	2.1893	2.6464	1.0943	2.1408	2.7725	4.1074	3.1393		3.0970	2.5573	4.6974	4.8348
H9	2.6390	3.8491	2.1046	1.0979	2.1740	2.6804	2.3237	3.0970		3.1248	2.4770	3.7693
H10	4.1775	5.0272	2.7201	2.1746	1.0950	2.1117	4.6796	2.5573	3.1248		3.0936	2.4575
H11	5.0253	6.2105	4.0632	2.7168	2.1251	1.0938	4.7986	4.6974	2.4770	3.0936		1.8657
H12	5.8927	6.9619	4.6051	3.4515	2.1273	1.0915	5.9880	4.8348	3.7693	2.4575	1.8657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.984	C1	C3	H8	116.954
O2	C1	C3	124.523	O2	C1	H7	121.214
C3	C1	H7	114.263	C3	C4	C5	125.032
C3	C4	H9	118.322	C4	C3	H8	122.062
C4	C5	C6	123.309	C4	C5	H10	116.897
C5	C4	H9	116.646	C5	C6	H11	121.184
C5	C6	H12	121.578	C6	C5	H10	119.794
H11	C6	H12	117.238

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBE1PBE/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	0.183
2	O	-0.221
3	C	-0.082
4	C	0.023
5	C	-0.062
6	C	-0.004
7	H	-0.006
8	H	0.024
9	H	0.018
10	H	0.020
11	H	0.048
12	H	0.058

	x	y	z	Total
	0.950	3.706	0.000	3.826
CHELPG
AIM
ESP

	x	y	z
x	8.491	2.724	0.000
y	2.724	17.234	0.000
z	0.000	0.000	3.574

<r²>	241.730
(<r²>)^1/2	15.548

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)