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	hartrees
Energy at 0K	-267.846275
Energy at 298.15K	-267.851695
HF Energy	-267.846275
Nuclear repulsion energy	193.991162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3142	2.30
2	A'	3111	3064	2.32
3	A'	3093	3047	3.14
4	A'	3087	3040	4.21
5	A'	3051	3006	5.79
6	A'	2787	2745	98.64
7	A'	1752	1726	376.76
8	A'	1678	1653	86.90
9	A'	1629	1604	21.44
10	A'	1395	1374	6.68
11	A'	1350	1330	1.38
12	A'	1269	1250	5.10
13	A'	1264	1245	5.10
14	A'	1214	1195	9.67
15	A'	1160	1143	0.25
16	A'	1140	1123	104.22
17	A'	936	922	7.92
18	A'	585	577	15.99
19	A'	428	422	0.54
20	A'	370	364	4.26
21	A'	141	139	5.89
22	A"	1008	993	52.22
23	A"	982	967	3.00
24	A"	943	929	21.40
25	A"	911	898	27.57
26	A"	856	843	12.15
27	A"	636	627	3.12
28	A"	286	281	7.37
29	A"	217	213	1.80
30	A"	97	96	2.35

Atom	x (Å)	y (Å)
C1	-1.059	-1.590
O2	-1.044	-2.811
C3	0.120	-0.750
C4	0.000	0.597
C5	1.095	1.521
C6	0.927	2.855
H7	-2.035	-1.025
H8	1.098	-1.249
H9	-1.016	1.027
H10	2.108	1.094
H11	-0.078	3.295
H12	1.777	3.544

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2216	1.4469	2.4297	3.7828	4.8677	1.1278	2.1831	2.6169	4.1509	4.9821	5.8647
O2	1.2216		2.3670	3.5647	4.8307	5.9987	2.0425	2.6504	3.8382	5.0184	6.1821	6.9530
C3	1.4469	2.3670		1.3524	2.4708	3.6937	2.1722	1.0985	2.1088	2.7118	4.0495	4.6026
C4	2.4297	3.5647	1.3524		1.4319	2.4402	2.6029	2.1485	1.1035	2.1657	2.6988	3.4410
C5	3.7828	4.8307	2.4708	1.4319		1.3445	4.0345	2.7700	2.1679	1.0995	2.1267	2.1355
C6	4.8677	5.9987	3.6937	2.4402	1.3445		4.8816	4.1076	2.6679	2.1198	1.0972	1.0942
H7	1.1278	2.0425	2.1722	2.6029	4.0345	4.8816		3.1409	2.2913	4.6538	4.7432	5.9507
H8	2.1831	2.6504	1.0985	2.1485	2.7700	4.1076	3.1409		3.1068	2.5521	4.6941	4.8415
H9	2.6169	3.8382	2.1088	1.1035	2.1679	2.6679	2.2913	3.1068		3.1251	2.4547	3.7601
H10	4.1509	5.0184	2.7118	2.1657	1.0995	2.1198	4.6538	2.5521	3.1251		3.1018	2.4723
H11	4.9821	6.1821	4.0495	2.6988	2.1267	1.0972	4.7432	4.6941	2.4547	3.1018		1.8711
H12	5.8647	6.9530	4.6026	3.4410	2.1355	1.0942	5.9507	4.8415	3.7601	2.4723	1.8711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.415	C1	C3	H8	117.453
O2	C1	C3	124.784	O2	C1	H7	120.718
C3	C1	H7	114.498	C3	C4	C5	125.076
C3	C4	H9	117.980	C4	C3	H8	122.132
C4	C5	C6	122.994	C4	C5	H10	117.035
C5	C4	H9	116.945	C5	C6	H11	120.820
C5	C6	H12	121.914	C6	C5	H10	119.971
H11	C6	H12	117.266

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: LSDA/6-31+G**

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	-0.048
2	O	-0.371
3	C	-0.013
4	C	-0.142
5	C	-0.034
6	C	-0.374
7	H	0.128
8	H	0.176
9	H	0.159
10	H	0.166
11	H	0.173
12	H	0.179

	x	y	z	Total
	1.168	4.353	0.000	4.507
CHELPG
AIM
ESP

	x	y	z
x	9.577	3.229	0.000
y	3.229	19.642	0.000
z	0.000	0.000	5.508

<r²>	240.877
(<r²>)^1/2	15.520

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)