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	hartrees
Energy at 0K	-267.760713
Energy at 298.15K	-267.766552
HF Energy	-267.760713
Nuclear repulsion energy	195.575368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3060	10.43
2	A'	3328	3017	5.67
3	A'	3312	3002	5.13
4	A'	3294	2986	9.71
5	A'	3287	2979	3.29
6	A'	3093	2804	79.28
7	A'	1967	1783	577.89
8	A'	1860	1686	37.02
9	A'	1789	1622	36.94
10	A'	1573	1426	4.68
11	A'	1532	1389	1.71
12	A'	1433	1299	2.00
13	A'	1424	1291	3.01
14	A'	1367	1239	1.24
15	A'	1276	1157	52.08
16	A'	1181	1070	113.61
17	A'	1026	930	2.40
18	A'	646	585	19.52
19	A'	457	414	1.12
20	A'	416	377	5.28
21	A'	165	149	8.42
22	A"	1150	1043	15.26
23	A"	1135	1029	31.44
24	A"	1106	1003	50.83
25	A"	1082	980	14.89
26	A"	969	878	11.10
27	A"	711	645	3.73
28	A"	300	272	9.72
29	A"	212	192	2.15
30	A"	100	91	4.58

Atom	x (Å)	y (Å)
C1	-1.125	-1.569
O2	-1.112	-2.754
C3	0.084	-0.733
C4	0.000	0.588
C5	1.147	1.490
C6	1.031	2.804
H7	-2.073	-1.022
H8	1.027	-1.247
H9	-0.973	1.050
H10	2.122	1.037
H11	0.071	3.286
H12	1.894	3.442

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1850	1.4695	2.4325	3.8106	4.8755	1.0945	2.1759	2.6232	4.1628	4.9995	5.8496
O2	1.1850		2.3481	3.5220	4.8081	5.9568	1.9803	2.6167	3.8063	4.9826	6.1541	6.8863
C3	1.4695	2.3481		1.3239	2.4646	3.6618	2.1762	1.0743	2.0728	2.6991	4.0187	4.5503
C4	2.4325	3.5220	1.3239		1.4597	2.4442	2.6249	2.1032	1.0770	2.1688	2.6984	3.4249
C5	3.8106	4.8081	2.4646	1.4597		1.3188	4.0845	2.7401	2.1656	1.0750	2.0933	2.0894
C6	4.8755	5.9568	3.6618	2.4442	1.3188		4.9271	4.0511	2.6634	2.0768	1.0745	1.0726
H7	1.0945	1.9803	2.1762	2.6249	4.0845	4.9271		3.1083	2.3460	4.6729	4.8117	5.9717
H8	2.1759	2.6167	1.0743	2.1032	2.7401	4.0511	3.1083		3.0459	2.5325	4.6325	4.7684
H9	2.6232	3.8063	2.0728	1.0770	2.1656	2.6634	2.3460	3.0459		3.0950	2.4673	3.7334
H10	4.1628	4.9826	2.6991	2.1688	1.0750	2.0768	4.6729	2.5325	3.0950		3.0438	2.4161
H11	4.9995	6.1541	4.0187	2.6984	2.0933	1.0745	4.8117	4.6325	2.4673	3.0438		1.8294
H12	5.8496	6.8863	4.5503	3.4249	2.0894	1.0726	5.9717	4.7684	3.7334	2.4161	1.8294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.023	C1	C3	H8	116.752
O2	C1	C3	124.051	O2	C1	H7	120.574
C3	C1	H7	115.375	C3	C4	C5	124.540
C3	C4	H9	119.033	C4	C3	H8	122.225
C4	C5	C6	123.130	C4	C5	H10	116.858
C5	C4	H9	116.426	C5	C6	H11	121.678
C5	C6	H12	121.450	C6	C5	H10	120.012
H11	C6	H12	116.873

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: HF/Def2TZVPP

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	0.280
2	O	-0.403
3	C	-0.097
4	C	0.032
5	C	-0.117
6	C	-0.100
7	H	0.036
8	H	0.083
9	H	0.061
10	H	0.076
11	H	0.065
12	H	0.084

	x	y	z	Total
	0.805	4.138	0.000	4.215
CHELPG
AIM
ESP

	x	y	z
x	8.030	2.244	0.000
y	2.244	17.012	0.000
z	0.000	0.000	5.444

<r²>	239.296
(<r²>)^1/2	15.469

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)