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	hartrees
Energy at 0K	-269.078782
Energy at 298.15K	-269.084333
HF Energy	-269.078782
Nuclear repulsion energy	194.285183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3123	10.56
2	A'	3192	3063	8.22
3	A'	3176	3048	7.78
4	A'	3160	3033	9.94
5	A'	3146	3019	6.88
6	A'	2891	2774	119.39
7	A'	1809	1736	370.50
8	A'	1723	1653	63.63
9	A'	1672	1605	25.02
10	A'	1463	1404	5.82
11	A'	1422	1364	0.52
12	A'	1332	1278	1.96
13	A'	1325	1272	2.90
14	A'	1270	1219	4.24
15	A'	1203	1154	24.56
16	A'	1139	1093	110.81
17	A'	972	933	6.31
18	A'	606	581	16.46
19	A'	435	417	0.53
20	A'	384	368	4.67
21	A'	148	142	5.73
22	A"	1055	1012	49.81
23	A"	1025	984	7.56
24	A"	990	950	15.38
25	A"	954	915	34.50
26	A"	882	846	9.85
27	A"	655	629	3.09
28	A"	287	275	8.02
29	A"	215	206	1.33
30	A"	97	93	2.35

Atom	x (Å)	y (Å)
C1	-1.090	-1.590
O2	-1.074	-2.797
C3	0.100	-0.743
C4	0.000	0.598
C5	1.117	1.513
C6	0.979	2.842
H7	-2.056	-1.034
H8	1.063	-1.248
H9	-0.996	1.043
H10	2.113	1.075
H11	-0.002	3.310
H12	1.836	3.505

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2071	1.4610	2.4439	3.8076	4.8908	1.1141	2.1799	2.6347	4.1667	5.0189	5.8757
O2	1.2071		2.3660	3.5601	4.8345	6.0007	2.0176	2.6389	3.8407	5.0146	6.1999	6.9416
C3	1.4610	2.3660		1.3440	2.4741	3.6908	2.1755	1.0875	2.0955	2.7121	4.0538	4.5891
C4	2.4439	3.5601	1.3440		1.4442	2.4485	2.6245	2.1302	1.0912	2.1666	2.7123	3.4390
C5	3.8076	4.8345	2.4741	1.4442		1.3366	4.0686	2.7617	2.1648	1.0883	2.1173	2.1184
C6	4.8908	6.0007	3.6908	2.4485	1.3366		4.9224	4.0914	2.6710	2.1006	1.0866	1.0843
H7	1.1141	2.0176	2.1755	2.6245	4.0686	4.9224		3.1260	2.3320	4.6721	4.8048	5.9794
H8	2.1799	2.6389	1.0875	2.1302	2.7617	4.0914	3.1260		3.0808	2.5495	4.6811	4.8163
H9	2.6347	3.8407	2.0955	1.0912	2.1648	2.6710	2.3320	3.0808		3.1097	2.4749	3.7528
H10	4.1667	5.0146	2.7121	2.1666	1.0883	2.1006	4.6721	2.5495	3.1097		3.0778	2.4466
H11	5.0189	6.1999	4.0538	2.7123	2.1173	1.0866	4.8048	4.6811	2.4749	3.0778		1.8489
H12	5.8757	6.9416	4.5891	3.4390	2.1184	1.0843	5.9794	4.8163	3.7528	2.4466	1.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.160	C1	C3	H8	116.847
O2	C1	C3	124.671	O2	C1	H7	120.685
C3	C1	H7	114.644	C3	C4	C5	125.044
C3	C4	H9	118.381	C4	C3	H8	121.992
C4	C5	C6	123.358	C4	C5	H10	116.941
C5	C4	H9	116.575	C5	C6	H11	121.460
C5	C6	H12	121.751	C6	C5	H10	119.701
H11	C6	H12	116.789

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HSEh1PBE/6-311G*

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	0.098
2	O	-0.305
3	C	-0.268
4	C	-0.185
5	C	-0.189
6	C	-0.431
7	H	0.158
8	H	0.224
9	H	0.218
10	H	0.217
11	H	0.228
12	H	0.235

	x	y	z	Total
	0.975	3.903	0.000	4.023
CHELPG
AIM
ESP

	x	y	z
x	8.383	2.778	0.000
y	2.778	17.372	0.000
z	0.000	0.000	3.908

<r²>	240.845
(<r²>)^1/2	15.519

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)