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	hartrees
Energy at 0K	-269.282786
Energy at 298.15K	-269.288371
HF Energy	-269.282786
Nuclear repulsion energy	193.705550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3138	5.62
2	A'	3208	3074	4.08
3	A'	3193	3060	5.63
4	A'	3172	3040	5.48
5	A'	3165	3033	3.74
6	A'	2916	2794	87.94
7	A'	1785	1710	429.91
8	A'	1719	1647	74.48
9	A'	1667	1597	26.98
10	A'	1448	1387	5.30
11	A'	1398	1340	0.08
12	A'	1319	1264	2.69
13	A'	1313	1259	2.38
14	A'	1256	1203	4.58
15	A'	1197	1147	32.76
16	A'	1142	1095	103.74
17	A'	963	923	5.52
18	A'	601	576	16.83
19	A'	434	416	0.54
20	A'	383	367	4.14
21	A'	149	143	6.68
22	A"	1049	1006	45.65
23	A"	1027	984	5.85
24	A"	997	955	21.37
25	A"	973	932	20.67
26	A"	891	854	9.00
27	A"	658	630	2.82
28	A"	288	276	7.47
29	A"	217	208	1.63
30	A"	98	94	3.17

Atom	x (Å)	y (Å)
C1	-1.098	-1.587
O2	-1.083	-2.801
C3	0.098	-0.746
C4	0.000	0.600
C5	1.125	1.512
C6	0.989	2.847
H7	-2.065	-1.031
H8	1.064	-1.254
H9	-0.998	1.049
H10	2.123	1.069
H11	0.005	3.316
H12	1.853	3.508

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2138	1.4624	2.4473	3.8138	4.9006	1.1162	2.1869	2.6382	4.1748	5.0262	5.8883
O2	1.2138		2.3707	3.5693	4.8454	6.0161	2.0244	2.6461	3.8510	5.0257	6.2136	6.9591
C3	1.4624	2.3707		1.3493	2.4801	3.7015	2.1822	1.0911	2.1033	2.7190	4.0634	4.6017
C4	2.4473	3.5693	1.3493		1.4481	2.4549	2.6314	2.1376	1.0946	2.1741	2.7166	3.4485
C5	3.8138	4.8454	2.4801	1.4481		1.3420	4.0795	2.7669	2.1729	1.0919	2.1240	2.1249
C6	4.9006	6.0161	3.7015	2.4549	1.3420		4.9360	4.1019	2.6796	2.1089	1.0903	1.0885
H7	1.1162	2.0244	2.1822	2.6314	4.0795	4.9360		3.1369	2.3376	4.6851	4.8149	5.9964
H8	2.1869	2.6461	1.0911	2.1376	2.7669	4.1019	3.1369		3.0914	2.5534	4.6919	4.8274
H9	2.6382	3.8510	2.1033	1.0946	2.1729	2.6796	2.3376	3.0914		3.1212	2.4794	3.7655
H10	4.1748	5.0257	2.7190	2.1741	1.0919	2.1089	4.6851	2.5534	3.1212		3.0884	2.4539
H11	5.0262	6.2136	4.0634	2.7166	2.1240	1.0903	4.8149	4.6919	2.4794	3.0884		1.8586
H12	5.8883	6.9591	4.6017	3.4485	2.1249	1.0885	5.9964	4.8274	3.7655	2.4539	1.8586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.955	C1	C3	H8	117.092
O2	C1	C3	124.450	O2	C1	H7	120.590
C3	C1	H7	114.960	C3	C4	C5	124.860
C3	C4	H9	118.399	C4	C3	H8	121.953
C4	C5	C6	123.215	C4	C5	H10	117.036
C5	C4	H9	116.741	C5	C6	H11	121.330
C5	C6	H12	121.579	C6	C5	H10	119.749
H11	C6	H12	117.092

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: mPW1PW91/aug-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	0.488
2	O	-0.589
3	C	0.637
4	C	1.275
5	C	1.076
6	C	0.265
7	H	-0.299
8	H	-0.626
9	H	-0.721
10	H	-0.636
11	H	-0.455
12	H	-0.416

	x	y	z	Total
	1.040	4.177	0.000	4.305
CHELPG
AIM
ESP

	x	y	z
x	9.607	3.149	0.000
y	3.149	18.876	0.000
z	0.000	0.000	6.254

<r²>	242.269
(<r²>)^1/2	15.565

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)