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	hartrees
Energy at 0K	-269.433227
Energy at 298.15K	-269.438756
HF Energy	-269.433227
Nuclear repulsion energy	193.999249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3112	7.44
2	A'	3161	3051	5.82
3	A'	3144	3035	5.67
4	A'	3134	3025	7.38
5	A'	3114	3005	5.45
6	A'	2864	2765	96.60
7	A'	1734	1674	376.57
8	A'	1679	1621	75.42
9	A'	1637	1580	31.13
10	A'	1461	1410	3.98
11	A'	1404	1355	0.57
12	A'	1326	1279	2.14
13	A'	1317	1271	1.44
14	A'	1262	1218	1.93
15	A'	1195	1153	38.50
16	A'	1122	1083	107.09
17	A'	961	928	4.58
18	A'	591	571	15.50
19	A'	427	412	0.47
20	A'	371	358	3.79
21	A'	142	137	6.20
22	A"	1055	1018	50.36
23	A"	1019	983	1.35
24	A"	990	956	13.32
25	A"	964	931	24.73
26	A"	884	853	7.50
27	A"	655	632	2.50
28	A"	286	276	6.91
29	A"	214	207	1.61
30	A"	97	93	2.81

Atom	x (Å)	y (Å)
C1	-1.084	-1.590
O2	-1.069	-2.806
C3	0.106	-0.745
C4	0.000	0.598
C5	1.114	1.518
C6	0.967	2.849
H7	-2.048	-1.036
H8	1.070	-1.245
H9	-0.997	1.037
H10	2.110	1.086
H11	-0.016	3.308
H12	1.820	3.516

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2165	1.4599	2.4423	3.8069	4.8904	1.1112	2.1817	2.6286	4.1671	5.0127	5.8742
O2	1.2165		2.3728	3.5688	4.8443	6.0111	2.0227	2.6485	3.8443	5.0257	6.2040	6.9513
C3	1.4599	2.3728		1.3480	2.4776	3.6963	2.1735	1.0852	2.0962	2.7145	4.0548	4.5930
C4	2.4423	3.5688	1.3480		1.4445	2.4498	2.6200	2.1311	1.0890	2.1658	2.7092	3.4386
C5	3.8069	4.8443	2.4776	1.4445		1.3395	4.0644	2.7631	2.1647	1.0862	2.1166	2.1190
C6	4.8904	6.0111	3.6963	2.4498	1.3395		4.9177	4.0954	2.6719	2.1021	1.0846	1.0825
H7	1.1112	2.0227	2.1735	2.6200	4.0644	4.9177		3.1245	2.3244	4.6680	4.7951	5.9731
H8	2.1817	2.6485	1.0852	2.1311	2.7631	4.0954	3.1245		3.0786	2.5521	4.6801	4.8195
H9	2.6286	3.8443	2.0962	1.0890	2.1647	2.6719	2.3244	3.0786		3.1074	2.4730	3.7519
H10	4.1671	5.0257	2.7145	2.1658	1.0862	2.1021	4.6680	2.5521	3.1074		3.0757	2.4479
H11	5.0127	6.2040	4.0548	2.7092	2.1166	1.0846	4.7951	4.6801	2.4730	3.0757		1.8477
H12	5.8742	6.9513	4.5930	3.4386	2.1190	1.0825	5.9731	4.8195	3.7519	2.4479	1.8477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.826	C1	C3	H8	117.253
O2	C1	C3	124.639	O2	C1	H7	120.612
C3	C1	H7	114.749	C3	C4	C5	125.019
C3	C4	H9	118.285	C4	C3	H8	121.921
C4	C5	C6	123.234	C4	C5	H10	116.995
C5	C4	H9	116.696	C5	C6	H11	121.295
C5	C6	H12	121.709	C6	C5	H10	119.771
H11	C6	H12	116.996

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: TPSSh/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	0.161
2	O	-0.707
3	C	-0.167
4	C	0.231
5	C	0.127
6	C	-0.674
7	H	0.302
8	H	0.172
9	H	0.115
10	H	0.121
11	H	0.052
12	H	0.266

	x	y	z	Total
	1.067	4.157	0.000	4.291
CHELPG
AIM
ESP

	x	y	z
x	9.812	3.246	0.000
y	3.246	19.161	0.000
z	0.000	0.000	6.254

<r²>	241.665
(<r²>)^1/2	15.546

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)