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	hartrees
Energy at 0K	-269.021612
Energy at 298.15K	-269.027137
HF Energy	-268.752157
Nuclear repulsion energy	193.409982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3120	9.50
2	A'	3221	3058	5.65
3	A'	3204	3041	5.72
4	A'	3195	3033	8.55
5	A'	3171	3010	7.16
6	A'	2934	2785	109.73
7	A'	1772	1682	287.95
8	A'	1721	1634	44.77
9	A'	1669	1584	15.38
10	A'	1487	1412	3.17
11	A'	1441	1367	0.29
12	A'	1348	1280	2.20
13	A'	1341	1273	1.94
14	A'	1287	1222	2.42
15	A'	1216	1154	30.38
16	A'	1145	1087	100.97
17	A'	980	931	4.63
18	A'	605	575	14.79
19	A'	435	413	0.65
20	A'	386	366	4.19
21	A'	150	143	5.73
22	A"	1060	1007	38.94
23	A"	1025	973	5.74
24	A"	996	945	7.14
25	A"	953	905	32.64
26	A"	875	830	6.44
27	A"	657	623	1.93
28	A"	283	269	6.38
29	A"	212	201	1.27
30	A"	97	92	2.84

Atom	x (Å)	y (Å)
C1	-1.102	-1.588
O2	-1.085	-2.810
C3	0.096	-0.745
C4	0.000	0.602
C5	1.128	1.514
C6	0.993	2.851
H7	-2.064	-1.031
H8	1.057	-1.252
H9	-0.993	1.054
H10	2.121	1.071
H11	0.015	3.322
H12	1.853	3.511

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2218	1.4653	2.4521	3.8211	4.9091	1.1115	2.1848	2.6442	4.1784	5.0355	5.8937
O2	1.2218		2.3793	3.5806	4.8580	6.0306	2.0301	2.6486	3.8647	5.0341	6.2297	6.9707
C3	1.4653	2.3793		1.3503	2.4837	3.7060	2.1787	1.0866	2.1022	2.7197	4.0673	4.6042
C4	2.4521	3.5806	1.3503		1.4508	2.4585	2.6319	2.1346	1.0905	2.1722	2.7196	3.4490
C5	3.8211	4.8580	2.4837	1.4508		1.3433	4.0826	2.7678	2.1701	1.0876	2.1225	2.1241
C6	4.9091	6.0306	3.7060	2.4585	1.3433		4.9414	4.1039	2.6786	2.1072	1.0859	1.0838
H7	1.1115	2.0301	2.1787	2.6319	4.0826	4.9414		3.1284	2.3438	4.6830	4.8238	5.9978
H8	2.1848	2.6486	1.0866	2.1346	2.7678	4.1039	3.1284		3.0851	2.5554	4.6913	4.8295
H9	2.6442	3.8647	2.1022	1.0905	2.1701	2.6786	2.3438	3.0851		3.1137	2.4819	3.7599
H10	4.1784	5.0341	2.7197	2.1722	1.0876	2.1072	4.6830	2.5554	3.1137		3.0825	2.4548
H11	5.0355	6.2297	4.0673	2.7196	2.1225	1.0859	4.8238	4.6913	2.4819	3.0825		1.8479
H12	5.8937	6.9707	4.6042	3.4490	2.1241	1.0838	5.9978	4.8295	3.7599	2.4548	1.8479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.071	C1	C3	H8	116.995
O2	C1	C3	124.373	O2	C1	H7	120.864
C3	C1	H7	114.763	C3	C4	C5	124.885
C3	C4	H9	118.536	C4	C3	H8	121.933
C4	C5	C6	123.217	C4	C5	H10	116.963
C5	C4	H9	116.578	C5	C6	H11	121.440
C5	C6	H12	121.766	C6	C5	H10	119.820
H11	C6	H12	116.794

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B2PLYP/6-31G*

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	0.224
2	O	-0.411
3	C	-0.190
4	C	-0.116
5	C	-0.086
6	C	-0.349
7	H	0.111
8	H	0.168
9	H	0.157
10	H	0.159
11	H	0.162
12	H	0.168

	x	y	z	Total
	0.952	3.807	0.000	3.924
CHELPG
AIM
ESP

	x	y	z
x	7.968	2.665	0.000
y	2.665	16.465	0.000
z	0.000	0.000	3.054

<r²>	242.625
(<r²>)^1/2	15.576

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)