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	hartrees
Energy at 0K	-268.923111
Energy at 298.15K	-268.928756
HF Energy	-268.923111
Nuclear repulsion energy	193.207699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3149	10.07
2	A'	3227	3085	5.81
3	A'	3204	3063	7.44
4	A'	3192	3051	7.05
5	A'	3169	3029	6.87
6	A'	2977	2846	100.40
7	A'	1740	1663	48.86
8	A'	1735	1658	328.03
9	A'	1681	1607	0.42
10	A'	1496	1430	9.34
11	A'	1438	1375	3.83
12	A'	1366	1305	1.52
13	A'	1351	1291	2.65
14	A'	1309	1251	2.94
15	A'	1236	1181	26.80
16	A'	1173	1121	92.87
17	A'	995	951	8.43
18	A'	614	587	17.29
19	A'	446	426	0.55
20	A'	388	371	5.67
21	A'	152	145	6.17
22	A"	1074	1027	56.78
23	A"	1044	998	0.15
24	A"	1019	974	48.98
25	A"	995	951	18.52
26	A"	916	876	12.45
27	A"	669	639	3.16
28	A"	287	275	8.89
29	A"	225	215	1.39
30	A"	103	99	3.14

Atom	x (Å)	y (Å)
C1	-1.111	-1.573
O2	-1.099	-2.813
C3	0.084	-0.743
C4	0.000	0.606
C5	1.134	1.505
C6	1.018	2.844
H7	-2.071	-1.022
H8	1.042	-1.256
H9	-0.989	1.069
H10	2.122	1.048
H11	0.046	3.331
H12	1.887	3.493

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2400	1.4541	2.4456	3.8094	4.9031	1.1065	2.1763	2.6441	4.1613	5.0380	5.8862
O2	1.2400		2.3834	3.5910	4.8608	6.0399	2.0371	2.6474	3.8828	5.0274	6.2491	6.9769
C3	1.4541	2.3834		1.3519	2.4815	3.7071	2.1723	1.0871	2.1055	2.7134	4.0741	4.6042
C4	2.4456	3.5910	1.3519		1.4472	2.4587	2.6343	2.1337	1.0917	2.1675	2.7250	3.4489
C5	3.8094	4.8608	2.4815	1.4472		1.3442	4.0815	2.7620	2.1675	1.0885	2.1254	2.1260
C6	4.9031	6.0399	3.7071	2.4587	1.3442		4.9488	4.0998	2.6797	2.1085	1.0869	1.0843
H7	1.1065	2.0371	2.1723	2.6343	4.0815	4.9488		3.1218	2.3543	4.6759	4.8405	6.0043
H8	2.1763	2.6474	1.0871	2.1337	2.7620	4.0998	3.1218		3.0868	2.5437	4.6932	4.8233
H9	2.6441	3.8828	2.1055	1.0917	2.1675	2.6797	2.3543	3.0868		3.1110	2.4877	3.7613
H10	4.1613	5.0274	2.7134	2.1675	1.0885	2.1085	4.6759	2.5437	3.1110		3.0856	2.4569
H11	5.0380	6.2491	4.0741	2.7250	2.1254	1.0869	4.8405	4.6932	2.4877	3.0856		1.8476
H12	5.8862	6.9769	4.6042	3.4489	2.1260	1.0843	6.0043	4.8233	3.7613	2.4569	1.8476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.233	C1	C3	H8	117.100
O2	C1	C3	124.225	O2	C1	H7	120.376
C3	C1	H7	115.398	C3	C4	C5	124.847
C3	C4	H9	118.612	C4	C3	H8	121.666
C4	C5	C6	123.439	C4	C5	H10	116.768
C5	C4	H9	116.542	C5	C6	H11	121.548
C5	C6	H12	121.825	C6	C5	H10	119.793
H11	C6	H12	116.627

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBE1PBE/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	0.173
2	O	-0.425
3	C	-0.183
4	C	-0.142
5	C	-0.111
6	C	-0.355
7	H	0.140
8	H	0.193
9	H	0.178
10	H	0.180
11	H	0.173
12	H	0.177

	x	y	z	Total
	1.071	4.331	0.000	4.461
CHELPG
AIM
ESP

	x	y	z
x	7.876	2.955	0.000
y	2.955	17.283	0.000
z	0.000	0.000	2.769

<r²>	243.049
(<r²>)^1/2	15.590

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)