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	hartrees
Energy at 0K	-269.260207
Energy at 298.15K	-269.265751
HF Energy	-269.260207
Nuclear repulsion energy	194.658318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3130	7.94
2	A'	3197	3069	5.42
3	A'	3181	3054	6.72
4	A'	3164	3038	6.52
5	A'	3147	3021	6.90
6	A'	2890	2775	110.91
7	A'	1814	1742	367.33
8	A'	1725	1656	61.65
9	A'	1674	1607	25.03
10	A'	1453	1395	5.24
11	A'	1405	1349	0.80
12	A'	1321	1269	3.11
13	A'	1315	1263	2.73
14	A'	1257	1207	5.14
15	A'	1194	1146	23.11
16	A'	1134	1089	108.73
17	A'	964	926	5.73
18	A'	600	576	16.02
19	A'	431	414	0.33
20	A'	376	361	4.57
21	A'	141	136	5.97
22	A"	1058	1016	46.33
23	A"	1030	989	5.95
24	A"	997	957	18.89
25	A"	965	927	28.18
26	A"	886	851	9.20
27	A"	658	632	2.87
28	A"	287	276	7.69
29	A"	214	205	1.34
30	A"	97	94	2.55

Atom	x (Å)	y (Å)
C1	-1.084	-1.588
O2	-1.067	-2.793
C3	0.106	-0.742
C4	0.000	0.594
C5	1.113	1.514
C6	0.965	2.839
H7	-2.045	-1.029
H8	1.067	-1.244
H9	-0.995	1.033
H10	2.108	1.081
H11	-0.018	3.295
H12	1.817	3.506

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2053	1.4603	2.4368	3.8014	4.8789	1.1111	2.1788	2.6231	4.1607	4.9985	5.8621
O2	1.2053		2.3628	3.5515	4.8274	5.9880	2.0168	2.6372	3.8274	5.0085	6.1783	6.9278
C3	1.4603	2.3628		1.3406	2.4706	3.6831	2.1698	1.0841	2.0896	2.7073	4.0393	4.5795
C4	2.4368	3.5515	1.3406		1.4438	2.4439	2.6108	2.1253	1.0881	2.1630	2.7011	3.4320
C5	3.8014	4.8274	2.4706	1.4438		1.3335	4.0545	2.7582	2.1624	1.0849	2.1096	2.1126
C6	4.8789	5.9880	3.6831	2.4439	1.3335		4.9017	4.0844	2.6657	2.0969	1.0835	1.0812
H7	1.1111	2.0168	2.1698	2.6108	4.0545	4.9017		3.1191	2.3143	4.6577	4.7761	5.9564
H8	2.1788	2.6372	1.0841	2.1253	2.7582	4.0844	3.1191		3.0725	2.5468	4.6668	4.8084
H9	2.6231	3.8274	2.0896	1.0881	2.1624	2.6657	2.3143	3.0725		3.1034	2.4641	3.7445
H10	4.1607	5.0085	2.7073	2.1630	1.0849	2.0969	4.6577	2.5468	3.1034		3.0691	2.4424
H11	4.9985	6.1783	4.0393	2.7011	2.1096	1.0835	4.7761	4.6668	2.4641	3.0691		1.8463
H12	5.8621	6.9278	4.5795	3.4320	2.1126	1.0812	5.9564	4.8084	3.7445	2.4424	1.8463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.862	C1	C3	H8	117.036
O2	C1	C3	124.573	O2	C1	H7	121.021
C3	C1	H7	114.406	C3	C4	C5	125.037
C3	C4	H9	118.350	C4	C3	H8	122.102
C4	C5	C6	123.226	C4	C5	H10	116.891
C5	C4	H9	116.613	C5	C6	H11	121.233
C5	C6	H12	121.708	C6	C5	H10	119.883
H11	C6	H12	117.059

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B1B95/6-311G**

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	0.188
2	O	-0.302
3	C	-0.180
4	C	-0.087
5	C	-0.127
6	C	-0.198
7	H	0.071
8	H	0.128
9	H	0.123
10	H	0.122
11	H	0.126
12	H	0.135

	x	y	z	Total
	0.934	3.836	0.000	3.948
CHELPG
AIM
ESP

	x	y	z
x	8.370	2.653	0.000
y	2.653	17.230	0.000
z	0.000	0.000	4.006

<r²>	239.834
(<r²>)^1/2	15.487

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)