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	hartrees
Energy at 0K	-269.247699
Energy at 298.15K	-269.253261
HF Energy	-269.247699
Nuclear repulsion energy	193.393350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3140	5.96
2	A'	3188	3075	4.62
3	A'	3173	3061	5.94
4	A'	3154	3042	5.67
5	A'	3145	3034	4.00
6	A'	2891	2788	91.89
7	A'	1765	1702	413.82
8	A'	1702	1642	76.63
9	A'	1652	1594	26.58
10	A'	1440	1389	5.15
11	A'	1390	1341	0.02
12	A'	1312	1266	2.53
13	A'	1306	1260	2.15
14	A'	1250	1205	4.27
15	A'	1190	1148	31.90
16	A'	1134	1094	104.61
17	A'	959	925	5.38
18	A'	598	577	16.54
19	A'	431	416	0.55
20	A'	382	368	4.02
21	A'	149	143	6.51
22	A"	1043	1006	46.49
23	A"	1019	983	4.80
24	A"	990	955	19.12
25	A"	965	931	21.68
26	A"	886	855	8.89
27	A"	654	631	2.79
28	A"	286	276	7.22
29	A"	218	210	1.57
30	A"	98	94	3.09

Atom	x (Å)	y (Å)
C1	-1.100	-1.590
O2	-1.085	-2.806
C3	0.097	-0.747
C4	0.000	0.602
C5	1.126	1.514
C6	0.992	2.852
H7	-2.069	-1.033
H8	1.064	-1.256
H9	-0.999	1.052
H10	2.125	1.070
H11	0.008	3.324
H12	1.859	3.512

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2166	1.4637	2.4520	3.8190	4.9093	1.1183	2.1888	2.6437	4.1799	5.0375	5.8976
O2	1.2166		2.3745	3.5767	4.8529	6.0271	2.0285	2.6494	3.8593	5.0326	6.2275	6.9705
C3	1.4637	2.3745		1.3520	2.4837	3.7080	2.1849	1.0927	2.1065	2.7227	4.0721	4.6089
C4	2.4520	3.5767	1.3520		1.4488	2.4588	2.6370	2.1407	1.0961	2.1759	2.7226	3.4533
C5	3.8190	4.8529	2.4837	1.4488		1.3444	4.0858	2.7705	2.1748	1.0935	2.1279	2.1284
C6	4.9093	6.0271	3.7080	2.4588	1.3444		4.9457	4.1082	2.6841	2.1116	1.0918	1.0900
H7	1.1183	2.0285	2.1849	2.6370	4.0858	4.9457		3.1408	2.3433	4.6918	4.8271	6.0073
H8	2.1888	2.6494	1.0927	2.1407	2.7705	4.1082	3.1408		3.0956	2.5565	4.7005	4.8338
H9	2.6437	3.8593	2.1065	1.0961	2.1748	2.6841	2.3433	3.0956		3.1245	2.4857	3.7714
H10	4.1799	5.0326	2.7227	2.1759	1.0935	2.1116	4.6918	2.5565	3.1245		3.0929	2.4565
H11	5.0375	6.2275	4.0721	2.7226	2.1279	1.0918	4.8271	4.7005	2.4857	3.0929		1.8609
H12	5.8976	6.9705	4.6089	3.4533	2.1284	1.0900	6.0073	4.8338	3.7714	2.4565	1.8609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.065	C1	C3	H8	117.047
O2	C1	C3	124.476	O2	C1	H7	120.573
C3	C1	H7	114.952	C3	C4	C5	124.904
C3	C4	H9	118.356	C4	C3	H8	121.888
C4	C5	C6	123.305	C4	C5	H10	117.024
C5	C4	H9	116.740	C5	C6	H11	121.372
C5	C6	H12	121.575	C6	C5	H10	119.671
H11	C6	H12	117.053

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.490
2	O	-0.570
3	C	0.668
4	C	1.321
5	C	1.079
6	C	0.309
7	H	-0.317
8	H	-0.651
9	H	-0.748
10	H	-0.658
11	H	-0.483
12	H	-0.439

	x	y	z	Total
	1.060	4.175	0.000	4.307
CHELPG
AIM
ESP

	x	y	z
x	9.736	3.237	0.000
y	3.237	19.066	0.000
z	0.000	0.000	6.262

<r²>	243.012
(<r²>)^1/2	15.589

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)