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	hartrees
Energy at 0K	-269.339412
Energy at 298.15K	-269.344983
HF Energy	-269.339412
Nuclear repulsion energy	194.563132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3111	5.37
2	A'	3199	3052	4.24
3	A'	3181	3035	5.63
4	A'	3167	3021	4.98
5	A'	3151	3006	4.74
6	A'	2903	2769	96.17
7	A'	1798	1716	397.23
8	A'	1717	1638	68.43
9	A'	1670	1593	32.54
10	A'	1462	1395	5.46
11	A'	1422	1357	0.13
12	A'	1332	1271	2.38
13	A'	1325	1264	2.16
14	A'	1270	1211	3.49
15	A'	1203	1148	30.16
16	A'	1134	1082	116.29
17	A'	970	926	6.25
18	A'	608	580	15.66
19	A'	435	415	0.55
20	A'	385	368	4.65
21	A'	149	143	6.21
22	A"	1056	1007	45.92
23	A"	1027	980	5.28
24	A"	995	949	26.12
25	A"	970	925	24.07
26	A"	885	845	10.37
27	A"	657	627	3.15
28	A"	284	271	7.45
29	A"	212	202	1.55
30	A"	97	92	2.95

Atom	x (Å)	y (Å)
C1	-1.090	-1.584
O2	-1.076	-2.792
C3	0.101	-0.741
C4	0.000	0.596
C5	1.117	1.510
C6	0.979	2.836
H7	-2.052	-1.029
H8	1.062	-1.245
H9	-0.994	1.041
H10	2.111	1.071
H11	0.000	3.303
H12	1.837	3.496

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2076	1.4594	2.4378	3.8011	4.8812	1.1107	2.1785	2.6270	4.1591	5.0071	5.8634
O2	1.2076		2.3643	3.5547	4.8287	5.9918	2.0148	2.6385	3.8336	5.0079	6.1887	6.9299
C3	1.4594	2.3643		1.3413	2.4701	3.6840	2.1727	1.0848	2.0916	2.7063	4.0452	4.5793
C4	2.4378	3.5547	1.3413		1.4435	2.4451	2.6181	2.1256	1.0886	2.1635	2.7065	3.4329
C5	3.8011	4.8287	2.4701	1.4435		1.3338	4.0615	2.7559	2.1625	1.0858	2.1123	2.1126
C6	4.8812	5.9918	3.6840	2.4451	1.3338		4.9127	4.0828	2.6676	2.0968	1.0841	1.0820
H7	1.1107	2.0148	2.1727	2.6181	4.0615	4.9127		3.1216	2.3253	4.6630	4.7937	5.9671
H8	2.1785	2.6385	1.0848	2.1256	2.7559	4.0828	3.1216		3.0743	2.5431	4.6702	4.8046
H9	2.6270	3.8336	2.0916	1.0886	2.1625	2.6676	2.3253	3.0743		3.1044	2.4704	3.7469
H10	4.1591	5.0079	2.7063	2.1635	1.0858	2.0968	4.6630	2.5431	3.1044		3.0712	2.4404
H11	5.0071	6.1887	4.0452	2.7065	2.1123	1.0841	4.7937	4.6702	2.4704	3.0712		1.8465
H12	5.8634	6.9299	4.5793	3.4329	2.1126	1.0820	5.9671	4.8046	3.7469	2.4404	1.8465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.957	C1	C3	H8	117.032
O2	C1	C3	124.609	O2	C1	H7	120.649
C3	C1	H7	114.742	C3	C4	C5	124.952
C3	C4	H9	118.442	C4	C3	H8	122.011
C4	C5	C6	123.324	C4	C5	H10	116.897
C5	C4	H9	116.605	C5	C6	H11	121.413
C5	C6	H12	121.624	C6	C5	H10	119.779
H11	C6	H12	116.963

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: mPW1PW91/TZVP

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	0.047
2	O	-0.277
3	C	-0.046
4	C	-0.120
5	C	-0.088
6	C	-0.248
7	H	0.056
8	H	0.145
9	H	0.138
10	H	0.134
11	H	0.130
12	H	0.130

	x	y	z	Total
	0.989	4.088	0.000	4.206
CHELPG
AIM
ESP

	x	y	z
x	8.605	2.843	0.000
y	2.843	18.097	0.000
z	0.000	0.000	5.003

<r²>	240.392
(<r²>)^1/2	15.505

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)