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	hartrees
Energy at 0K	-269.338914
Energy at 298.15K	-269.344486
HF Energy	-269.338914
Nuclear repulsion energy	194.774098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3253	4.82
2	A'	3190	3190	3.60
3	A'	3174	3174	4.60
4	A'	3160	3160	4.98
5	A'	3144	3144	3.72
6	A'	2896	2896	86.53
7	A'	1799	1799	421.65
8	A'	1713	1713	69.22
9	A'	1665	1665	34.37
10	A'	1458	1458	4.91
11	A'	1415	1415	0.07
12	A'	1328	1328	2.42
13	A'	1322	1322	2.17
14	A'	1265	1265	3.85
15	A'	1201	1201	33.60
16	A'	1137	1137	112.24
17	A'	967	967	5.12
18	A'	604	604	16.16
19	A'	434	434	0.57
20	A'	384	384	4.18
21	A'	149	149	6.51
22	A"	1058	1058	44.01
23	A"	1033	1033	3.74
24	A"	1000	1000	22.77
25	A"	972	972	22.64
26	A"	893	893	8.56
27	A"	661	661	2.73
28	A"	287	287	7.41
29	A"	212	212	1.77
30	A"	96	96	3.10

Atom	x (Å)	y (Å)
C1	-1.084	-1.585
O2	-1.070	-2.790
C3	0.106	-0.742
C4	0.000	0.594
C5	1.114	1.511
C6	0.968	2.836
H7	-2.046	-1.029
H8	1.067	-1.243
H9	-0.995	1.034
H10	2.108	1.077
H11	-0.013	3.294
H12	1.821	3.501

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2056	1.4580	2.4338	3.7964	4.8738	1.1102	2.1781	2.6203	4.1560	4.9952	5.8566
O2	1.2056		2.3615	3.5495	4.8236	5.9839	2.0131	2.6381	3.8251	5.0051	6.1756	6.9232
C3	1.4580	2.3615		1.3404	2.4681	3.6804	2.1703	1.0839	2.0894	2.7049	4.0381	4.5762
C4	2.4338	3.5495	1.3404		1.4423	2.4418	2.6115	2.1244	1.0876	2.1623	2.7001	3.4296
C5	3.7964	4.8236	2.4681	1.4423		1.3330	4.0537	2.7541	2.1615	1.0848	2.1095	2.1117
C6	4.8738	5.9839	3.6804	2.4418	1.3330		4.9013	4.0799	2.6645	2.0959	1.0830	1.0809
H7	1.1102	2.0131	2.1703	2.6115	4.0537	4.9013		3.1197	2.3156	4.6568	4.7776	5.9555
H8	2.1781	2.6381	1.0839	2.1244	2.7541	4.0799	3.1197		3.0716	2.5425	4.6639	4.8032
H9	2.6203	3.8251	2.0894	1.0876	2.1615	2.6645	2.3156	3.0716		3.1028	2.4642	3.7429
H10	4.1560	5.0051	2.7049	2.1623	1.0848	2.0959	4.6568	2.5425	3.1028		3.0684	2.4410
H11	4.9952	6.1756	4.0381	2.7001	2.1095	1.0830	4.7776	4.6639	2.4642	3.0684		1.8450
H12	5.8566	6.9232	4.5762	3.4296	2.1117	1.0809	5.9555	4.8032	3.7429	2.4410	1.8450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.785	C1	C3	H8	117.171
O2	C1	C3	124.624	O2	C1	H7	120.697
C3	C1	H7	114.679	C3	C4	C5	124.937
C3	C4	H9	118.376	C4	C3	H8	122.044
C4	C5	C6	123.197	C4	C5	H10	116.957
C5	C4	H9	116.687	C5	C6	H11	121.303
C5	C6	H12	121.702	C6	C5	H10	119.846
H11	C6	H12	116.995

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	0.314
2	O	-0.686
3	C	-0.215
4	C	0.357
5	C	0.052
6	C	-0.437
7	H	0.080
8	H	0.102
9	H	0.101
10	H	0.096
11	H	0.114
12	H	0.123

	x	y	z	Total
	1.018	4.131	0.000	4.254
CHELPG
AIM
ESP

	x	y	z
x	9.383	3.038	0.000
y	3.038	18.516	0.000
z	0.000	0.000	6.147

<r²>	239.870
(<r²>)^1/2	15.488

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)