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	hartrees
Energy at 0K	-269.116935
Energy at 298.15K	-269.122518
HF Energy	-269.116935
Nuclear repulsion energy	194.679945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3125	5.35
2	A'	3187	3063	4.36
3	A'	3170	3047	5.29
4	A'	3157	3034	5.16
5	A'	3140	3017	4.54
6	A'	2883	2771	98.18
7	A'	1798	1728	367.12
8	A'	1712	1646	67.96
9	A'	1665	1601	28.00
10	A'	1454	1397	5.48
11	A'	1409	1354	0.10
12	A'	1323	1272	2.79
13	A'	1318	1267	2.69
14	A'	1260	1211	5.05
15	A'	1197	1151	26.63
16	A'	1137	1093	110.57
17	A'	966	929	5.43
18	A'	604	580	16.05
19	A'	435	418	0.54
20	A'	383	368	4.16
21	A'	148	142	5.99
22	A"	1057	1016	43.48
23	A"	1031	991	4.76
24	A"	998	959	21.05
25	A"	968	931	24.39
26	A"	892	857	8.88
27	A"	661	635	2.57
28	A"	288	277	7.10
29	A"	216	208	1.48
30	A"	98	94	2.72

Atom	x (Å)	y (Å)
C1	-1.083	-1.586
O2	-1.068	-2.793
C3	0.105	-0.742
C4	0.000	0.595
C5	1.112	1.512
C6	0.967	2.838
H7	-2.045	-1.028
H8	1.068	-1.242
H9	-0.996	1.035
H10	2.108	1.078
H11	-0.017	3.295
H12	1.820	3.504

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2069	1.4579	2.4356	3.7975	4.8760	1.1119	2.1785	2.6229	4.1570	4.9963	5.8594
O2	1.2069		2.3629	3.5525	4.8257	5.9871	2.0175	2.6393	3.8289	5.0068	6.1780	6.9270
C3	1.4579	2.3629		1.3411	2.4687	3.6818	2.1691	1.0850	2.0904	2.7058	4.0385	4.5784
C4	2.4356	3.5525	1.3411		1.4416	2.4421	2.6109	2.1252	1.0889	2.1622	2.6997	3.4306
C5	3.7975	4.8257	2.4687	1.4416		1.3337	4.0523	2.7548	2.1616	1.0860	2.1101	2.1132
C6	4.8760	5.9871	3.6818	2.4421	1.3337		4.9005	4.0814	2.6649	2.0974	1.0842	1.0820
H7	1.1119	2.0175	2.1691	2.6109	4.0523	4.9005		3.1202	2.3146	4.6562	4.7751	5.9557
H8	2.1785	2.6393	1.0850	2.1252	2.7548	4.0814	3.1202		3.0735	2.5426	4.6649	4.8049
H9	2.6229	3.8289	2.0904	1.0889	2.1616	2.6649	2.3146	3.0735		3.1040	2.4628	3.7444
H10	4.1570	5.0068	2.7058	2.1622	1.0860	2.0974	4.6562	2.5426	3.1040		3.0704	2.4426
H11	4.9963	6.1780	4.0385	2.6997	2.1101	1.0842	4.7751	4.6649	2.4628	3.0704		1.8480
H12	5.8594	6.9270	4.5784	3.4306	2.1132	1.0820	5.9557	4.8049	3.7444	2.4426	1.8480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.901	C1	C3	H8	117.132
O2	C1	C3	124.659	O2	C1	H7	120.872
C3	C1	H7	114.470	C3	C4	C5	125.008
C3	C4	H9	118.329	C4	C3	H8	121.966
C4	C5	C6	123.233	C4	C5	H10	116.928
C5	C4	H9	116.663	C5	C6	H11	121.199
C5	C6	H12	121.696	C6	C5	H10	119.839
H11	C6	H12	117.105

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.131
2	O	-0.264
3	C	-0.126
4	C	-0.073
5	C	-0.064
6	C	-0.252
7	H	0.040
8	H	0.126
9	H	0.109
10	H	0.124
11	H	0.119
12	H	0.129

	x	y	z	Total
	1.001	3.961	0.000	4.085
CHELPG
AIM
ESP

	x	y	z
x	8.934	2.886	0.000
y	2.886	17.887	0.000
z	0.000	0.000	4.862

<r²>	239.868
(<r²>)^1/2	15.488

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)