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	hartrees
Energy at 0K	-267.936865
Energy at 298.15K	-267.942312
HF Energy	-267.936865
Nuclear repulsion energy	195.065172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3137	1.30
2	A'	3089	3060	1.58
3	A'	3073	3044	2.21
4	A'	3067	3038	2.79
5	A'	3032	3003	4.00
6	A'	2757	2731	92.83
7	A'	1745	1729	356.61
8	A'	1668	1652	91.90
9	A'	1624	1608	23.47
10	A'	1389	1376	6.76
11	A'	1342	1329	1.00
12	A'	1270	1258	5.48
13	A'	1262	1250	5.48
14	A'	1208	1196	9.68
15	A'	1157	1146	0.55
16	A'	1132	1122	106.69
17	A'	935	926	6.63
18	A'	587	582	15.74
19	A'	430	426	0.48
20	A'	371	368	3.79
21	A'	142	140	5.72
22	A"	1008	999	45.25
23	A"	984	975	2.74
24	A"	947	938	23.92
25	A"	916	907	18.78
26	A"	858	850	9.78
27	A"	638	632	2.59
28	A"	287	284	6.51
29	A"	212	210	1.77
30	A"	94	93	2.48

Atom	x (Å)	y (Å)
C1	-1.045	-1.587
O2	-1.029	-2.799
C3	0.126	-0.745
C4	0.000	0.592
C5	1.083	1.519
C6	0.906	2.842
H7	-2.018	-1.020
H8	1.104	-1.238
H9	-1.016	1.013
H10	2.096	1.100
H11	-0.100	3.269
H12	1.747	3.537

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2120	1.4422	2.4165	3.7648	4.8393	1.1258	2.1771	2.5995	4.1338	4.9466	5.8347
O2	1.2120		2.3561	3.5433	4.8063	5.9630	2.0351	2.6428	3.8113	4.9967	6.1380	6.9166
C3	1.4422	2.3561		1.3428	2.4578	3.6705	2.1614	1.0950	2.0960	2.6994	4.0200	4.5782
C4	2.4165	3.5433	1.3428		1.4255	2.4253	2.5828	2.1368	1.0999	2.1569	2.6786	3.4237
C5	3.7648	4.8063	2.4578	1.4255		1.3348	4.0079	2.7564	2.1597	1.0959	2.1127	2.1243
C6	4.8393	5.9630	3.6705	2.4253	1.3348		4.8440	4.0841	2.6536	2.1091	1.0935	1.0905
H7	1.1258	2.0351	2.1614	2.5828	4.0079	4.8440		3.1292	2.2661	4.6284	4.6980	5.9107
H8	2.1771	2.6428	1.0950	2.1368	2.7564	4.0841	3.1292		3.0916	2.5398	4.6645	4.8175
H9	2.5995	3.8113	2.0960	1.0999	2.1597	2.6536	2.2661	3.0916		3.1137	2.4350	3.7422
H10	4.1338	4.9967	2.6994	2.1569	1.0959	2.1091	4.6284	2.5398	3.1137		3.0866	2.4615
H11	4.9466	6.1380	4.0200	2.6786	2.1127	1.0935	4.6980	4.6645	2.4350	3.0866		1.8661
H12	5.8347	6.9166	4.5782	3.4237	2.1243	1.0905	5.9107	4.8175	3.7422	2.4615	1.8661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.338	C1	C3	H8	117.545
O2	C1	C3	124.940	O2	C1	H7	120.994
C3	C1	H7	114.066	C3	C4	C5	125.171
C3	C4	H9	117.857	C4	C3	H8	122.117
C4	C5	C6	122.925	C4	C5	H10	117.008
C5	C4	H9	116.973	C5	C6	H11	120.611
C5	C6	H12	121.982	C6	C5	H10	120.066
H11	C6	H12	117.407

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: LSDA/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	-0.023
2	O	-0.648
3	C	-0.184
4	C	0.137
5	C	0.109
6	C	-0.885
7	H	0.331
8	H	0.294
9	H	0.184
10	H	0.205
11	H	0.118
12	H	0.361

	x	y	z	Total
	1.163	4.204	0.000	4.362
CHELPG
AIM
ESP

	x	y	z
x	10.183	3.158	0.000
y	3.158	19.498	-0.000
z	0.000	-0.000	6.352

<r²>	238.284
(<r²>)^1/2	15.436

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)