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	hartrees
Energy at 0K	-269.235189
Energy at 298.15K	-269.240625
HF Energy	-269.235189
Nuclear repulsion energy	192.455162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3144	8.95
2	A'	3091	3074	9.91
3	A'	3077	3060	3.13
4	A'	3072	3055	12.22
5	A'	3045	3028	6.67
6	A'	2747	2732	120.06
7	A'	1699	1690	254.04
8	A'	1623	1615	57.41
9	A'	1589	1580	26.17
10	A'	1421	1413	3.08
11	A'	1382	1374	0.26
12	A'	1293	1286	2.15
13	A'	1281	1274	1.31
14	A'	1228	1222	1.66
15	A'	1164	1158	21.85
16	A'	1088	1082	103.67
17	A'	942	937	4.29
18	A'	584	581	14.37
19	A'	421	418	0.55
20	A'	372	369	2.99
21	A'	143	143	4.63
22	A"	1034	1029	26.40
23	A"	992	987	2.45
24	A"	966	960	5.05
25	A"	919	913	22.94
26	A"	862	858	4.67
27	A"	642	639	1.39
28	A"	279	277	4.05
29	A"	217	216	0.98
30	A"	98	97	2.17

Atom	x (Å)	y (Å)
C1	-1.094	-1.609
O2	-1.073	-2.834
C3	0.099	-0.749
C4	0.000	0.607
C5	1.117	1.531
C6	0.981	2.875
H7	-2.065	-1.042
H8	1.070	-1.253
H9	-1.003	1.052
H10	2.119	1.089
H11	-0.003	3.349
H12	1.845	3.541

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2249	1.4705	2.4712	3.8404	4.9409	1.1246	2.1923	2.6630	4.1953	5.0762	5.9295
O2	1.2249		2.3916	3.6041	4.8835	6.0672	2.0480	2.6623	3.8868	5.0573	6.2742	7.0108
C3	1.4705	2.3916		1.3594	2.4971	3.7298	2.1837	1.0940	2.1117	2.7310	4.0988	4.6316
C4	2.4712	3.6041	1.3594		1.4499	2.4713	2.6427	2.1459	1.0978	2.1730	2.7417	3.4659
C5	3.8404	4.8835	2.4971	1.4499		1.3507	4.0924	2.7850	2.1738	1.0951	2.1351	2.1376
C6	4.9409	6.0672	3.7298	2.4713	1.3507		4.9623	4.1294	2.6946	2.1176	1.0926	1.0905
H7	1.1246	2.0480	2.1837	2.6427	4.0924	4.9623		3.1417	2.3482	4.6954	4.8507	6.0243
H8	2.1923	2.6623	1.0940	2.1459	2.7850	4.1294	3.1417		3.1006	2.5667	4.7255	4.8568
H9	2.6630	3.8868	2.1117	1.0978	2.1738	2.6946	2.3482	3.1006		3.1224	2.5045	3.7822
H10	4.1953	5.0573	2.7310	2.1730	1.0951	2.1176	4.6954	2.5667	3.1224		3.1000	2.4674
H11	5.0762	6.2742	4.0988	2.7417	2.1351	1.0926	4.8507	4.7255	2.5045	3.1000		1.8580
H12	5.9295	7.0108	4.6316	3.4659	2.1376	1.0905	6.0243	4.8568	3.7822	2.4674	1.8580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.629	C1	C3	H8	116.733
O2	C1	C3	124.828	O2	C1	H7	121.243
C3	C1	H7	113.928	C3	C4	C5	125.432
C3	C4	H9	118.112	C4	C3	H8	121.637
C4	C5	C6	123.834	C4	C5	H10	116.580
C5	C4	H9	116.455	C5	C6	H11	121.457
C5	C6	H12	121.878	C6	C5	H10	119.586
H11	C6	H12	116.666

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: BLYP/6-31G(2df,p)

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	0.119
2	O	-0.241
3	C	-0.133
4	C	0.008
5	C	0.028
6	C	-0.284
7	H	0.043
8	H	0.085
9	H	0.079
10	H	0.080
11	H	0.102
12	H	0.112

	x	y	z	Total
	1.079	3.731	0.000	3.884
CHELPG
AIM
ESP

	x	y	z
x	8.972	3.281	0.000
y	3.281	17.877	0.000
z	0.000	0.000	3.905

<r²>	245.022
(<r²>)^1/2	15.653

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)