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	hartrees
Energy at 0K	-269.322409
Energy at 298.15K	-269.327983
HF Energy	-269.322409
Nuclear repulsion energy	194.625930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3114	6.34
2	A'	3200	3061	3.84
3	A'	3186	3048	5.18
4	A'	3164	3027	5.76
5	A'	3154	3017	4.88
6	A'	2900	2774	85.63
7	A'	1812	1734	448.61
8	A'	1741	1665	54.28
9	A'	1684	1611	34.44
10	A'	1467	1403	4.53
11	A'	1426	1364	0.26
12	A'	1344	1286	1.66
13	A'	1336	1278	2.08
14	A'	1280	1224	2.00
15	A'	1206	1154	35.42
16	A'	1128	1079	116.81
17	A'	972	930	3.58
18	A'	613	587	14.75
19	A'	437	418	0.97
20	A'	395	378	4.01
21	A'	158	151	7.04
22	A"	1048	1003	25.78
23	A"	1034	989	8.73
24	A"	1001	957	50.12
25	A"	971	929	13.70
26	A"	886	848	7.54
27	A"	655	626	2.42
28	A"	280	268	7.28
29	A"	196	187	1.88
30	A"	92	88	3.45

Atom	x (Å)	y (Å)
C1	-1.097	-1.582
O2	-1.086	-2.787
C3	0.101	-0.739
C4	0.000	0.593
C5	1.126	1.508
C6	0.987	2.831
H7	-2.057	-1.025
H8	1.060	-1.243
H9	-0.990	1.042
H10	2.117	1.066
H11	0.008	3.293
H12	1.843	3.491

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2052	1.4650	2.4360	3.8068	4.8797	1.1094	2.1840	2.6259	4.1640	4.9982	5.8628
O2	1.2052		2.3668	3.5501	4.8311	5.9874	2.0116	2.6435	3.8300	5.0098	6.1772	6.9268
C3	1.4650	2.3668		1.3361	2.4700	3.6778	2.1771	1.0836	2.0890	2.7056	4.0330	4.5742
C4	2.4360	3.5501	1.3361		1.4512	2.4453	2.6175	2.1205	1.0874	2.1687	2.6997	3.4338
C5	3.8068	4.8311	2.4700	1.4512		1.3296	4.0686	2.7521	2.1676	1.0843	2.1065	2.1079
C6	4.8797	5.9874	3.6778	2.4453	1.3296		4.9126	4.0742	2.6663	2.0949	1.0832	1.0809
H7	1.1094	2.0116	2.1771	2.6175	4.0686	4.9126		3.1250	2.3263	4.6683	4.7864	5.9668
H8	2.1840	2.6435	1.0836	2.1205	2.7521	4.0742	3.1250		3.0704	2.5393	4.6566	4.7978
H9	2.6259	3.8300	2.0890	1.0874	2.1676	2.6663	2.3263	3.0704		3.1071	2.4622	3.7448
H10	4.1640	5.0098	2.7056	2.1687	1.0843	2.0949	4.6683	2.5393	3.1071		3.0670	2.4398
H11	4.9982	6.1772	4.0330	2.6997	2.1065	1.0832	4.7864	4.6566	2.4622	3.0670		1.8460
H12	5.8628	6.9268	4.5742	3.4338	2.1079	1.0809	5.9668	4.7978	3.7448	2.4398	1.8460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.770	C1	C3	H8	117.166
O2	C1	C3	124.560	O2	C1	H7	120.651
C3	C1	H7	114.789	C3	C4	C5	124.741
C3	C4	H9	118.718	C4	C3	H8	122.065
C4	C5	C6	123.066	C4	C5	H10	116.855
C5	C4	H9	116.540	C5	C6	H11	121.293
C5	C6	H12	121.619	C6	C5	H10	120.079
H11	C6	H12	117.088

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: wB97X-D/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	0.034
2	O	-0.748
3	C	-0.328
4	C	0.048
5	C	-0.079
6	C	-1.059
7	H	0.389
8	H	0.440
9	H	0.310
10	H	0.365
11	H	0.223
12	H	0.405

	x	y	z	Total
	0.950	4.020	0.000	4.130
CHELPG
AIM
ESP

	x	y	z
x	9.406	2.776	0.000
y	2.776	18.112	0.000
z	0.000	0.000	6.311

<r²>	240.261
(<r²>)^1/2	15.500

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)