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	hartrees
Energy at 0K	-267.495023
Energy at 298.15K	-267.500526
HF Energy	-267.495023
Nuclear repulsion energy	191.963310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3151	7.44
2	A'	3122	3094	5.72
3	A'	3095	3066	5.46
4	A'	3087	3059	4.67
5	A'	3053	3025	4.77
6	A'	2763	2738	130.03
7	A'	1648	1633	83.29
8	A'	1629	1614	134.35
9	A'	1602	1587	9.53
10	A'	1454	1440	5.59
11	A'	1398	1385	2.65
12	A'	1325	1313	1.24
13	A'	1305	1293	2.40
14	A'	1259	1248	4.21
15	A'	1178	1167	7.26
16	A'	1085	1076	103.44
17	A'	965	956	6.57
18	A'	591	585	12.56
19	A'	429	425	0.65
20	A'	378	375	3.71
21	A'	148	147	3.57
22	A"	1032	1023	46.75
23	A"	1011	1001	17.95
24	A"	964	955	18.69
25	A"	928	919	34.24
26	A"	871	863	11.81
27	A"	640	635	3.54
28	A"	286	284	6.25
29	A"	221	219	0.60
30	A"	101	100	0.94

Atom	x (Å)	y (Å)
C1	-1.080	-1.601
O2	-1.080	-2.849
C3	0.117	-0.750
C4	0.000	0.605
C5	1.115	1.534
C6	0.961	2.879
H7	-2.029	-0.998
H8	1.093	-1.246
H9	-1.010	1.044
H10	2.122	1.099
H11	-0.034	3.336
H12	1.818	3.557

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2478	1.4686	2.4561	3.8273	4.9227	1.1242	2.2014	2.6456	4.1878	5.0470	5.9162
O2	1.2478		2.4161	3.6187	4.9021	6.0803	2.0798	2.6997	3.8932	5.0826	6.2731	7.0307
C3	1.4686	2.4161		1.3600	2.4929	3.7255	2.1601	1.0947	2.1180	2.7269	4.0892	4.6306
C4	2.4561	3.6187	1.3600		1.4515	2.4685	2.5858	2.1497	1.1008	2.1783	2.7317	3.4668
C5	3.8273	4.9021	2.4929	1.4515		1.3530	4.0370	2.7808	2.1805	1.0969	2.1372	2.1411
C6	4.9227	6.0803	3.7255	2.4685	1.3530		4.8958	4.1270	2.6927	2.1249	1.0954	1.0929
H7	1.1242	2.0798	2.1601	2.5858	4.0370	4.8958		3.1314	2.2821	4.6500	4.7715	5.9621
H8	2.2014	2.6997	1.0947	2.1497	2.7808	4.1270	3.1314		3.1086	2.5608	4.7192	4.8575
H9	2.6456	3.8932	2.1180	1.1008	2.1805	2.6927	2.2821	3.1086		3.1316	2.4916	3.7831
H10	4.1878	5.0826	2.7269	2.1783	1.0969	2.1249	4.6500	2.5608	3.1316		3.1072	2.4768
H11	5.0470	6.2731	4.0892	2.7317	2.1372	1.0954	4.7715	4.7192	2.4916	3.1072		1.8652
H12	5.9162	7.0307	4.6306	3.4668	2.1411	1.0929	5.9621	4.8575	3.7831	2.4768	1.8652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.484	C1	C3	H8	117.624
O2	C1	C3	125.415	O2	C1	H7	122.430
C3	C1	H7	112.155	C3	C4	C5	124.884
C3	C4	H9	118.418	C4	C3	H8	121.892
C4	C5	C6	123.285	C4	C5	H10	116.778
C5	C4	H9	116.699	C5	C6	H11	121.232
C5	C6	H12	121.823	C6	C5	H10	119.937
H11	C6	H12	116.944

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBEPBEultrafine/3-21G

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	0.202
2	O	-0.407
3	C	-0.258
4	C	-0.179
5	C	-0.198
6	C	-0.380
7	H	0.152
8	H	0.218
9	H	0.211
10	H	0.213
11	H	0.210
12	H	0.216

	x	y	z	Total
	1.089	3.655	0.000	3.813
CHELPG
AIM
ESP

	x	y	z
x	7.910	2.997	0.000
y	2.997	16.846	0.000
z	0.000	0.000	2.365

<r²>	245.149
(<r²>)^1/2	15.657

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)