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	hartrees
Energy at 0K	-47.706897
Energy at 298.15K	-47.712487
HF Energy	-47.706897
Nuclear repulsion energy	100.205772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3151	31.96
2	A'	3192	3091	8.53
3	A'	3172	3072	12.70
4	A'	3151	3051	17.58
5	A'	3146	3046	6.74
6	A'	2956	2863	107.64
7	A'	1687	1633	67.12
8	A'	1654	1601	286.52
9	A'	1611	1560	66.92
10	A'	1458	1412	12.24
11	A'	1394	1350	5.45
12	A'	1333	1291	0.17
13	A'	1322	1280	3.92
14	A'	1279	1238	1.18
15	A'	1210	1171	36.80
16	A'	1143	1107	91.55
17	A'	963	933	8.97
18	A'	589	571	17.95
19	A'	428	415	0.70
20	A'	376	364	6.65
21	A'	149	144	6.98
22	A"	1080	1046	106.90
23	A"	1039	1006	17.00
24	A"	1003	972	4.68
25	A"	987	955	57.18
26	A"	925	895	12.66
27	A"	671	649	3.85
28	A"	288	279	12.78
29	A"	236	228	1.18
30	A"	108	104	4.11

Atom	x (Å)	y (Å)
C1	-1.125	-1.601
O2	-1.115	-2.864
C3	0.095	-0.760
C4	0.000	0.618
C5	1.155	1.532
C6	1.020	2.900
H7	-2.094	-1.048
H8	1.061	-1.274
H9	-0.995	1.082
H10	2.152	1.078
H11	0.035	3.378
H12	1.892	3.561

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2627	1.4824	2.4884	3.8754	4.9868	1.1154	2.2110	2.6864	4.2334	5.1127	5.9796
O2	1.2627		2.4274	3.6563	4.9477	6.1471	2.0626	2.6956	3.9477	5.1203	6.3471	7.0940
C3	1.4824	2.4274		1.3813	2.5252	3.7753	2.2080	1.0944	2.1404	2.7587	4.1384	4.6797
C4	2.4884	3.6563	1.3813		1.4729	2.4999	2.6762	2.1693	1.0982	2.2008	2.7601	3.4987
C5	3.8754	4.9477	2.5252	1.4729		1.3746	4.1491	2.8075	2.1970	1.0957	2.1591	2.1586
C6	4.9868	6.1471	3.7753	2.4999	1.3746		5.0291	4.1742	2.7148	2.1448	1.0953	1.0939
H7	1.1154	2.0626	2.2080	2.6762	4.1491	5.0291		3.1634	2.3969	4.7489	4.9117	6.0940
H8	2.2110	2.6956	1.0944	2.1693	2.8075	4.1742	3.1634		3.1272	2.5927	4.7637	4.9056
H9	2.6864	3.9477	2.1404	1.0982	2.1970	2.7148	2.3969	3.1272		3.1476	2.5167	3.8059
H10	4.2334	5.1203	2.7587	2.2008	1.0957	2.1448	4.7489	2.5927	3.1476		3.1260	2.4962
H11	5.1127	6.3471	4.1384	2.7601	2.1591	1.0953	4.9117	4.7637	2.5167	3.1260		1.8664
H12	5.9796	7.0940	4.6797	3.4987	2.1586	1.0939	6.0940	4.9056	3.8059	2.4962	1.8664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.637	C1	C3	H8	117.409
O2	C1	C3	124.129	O2	C1	H7	120.175
C3	C1	H7	115.697	C3	C4	C5	124.412
C3	C4	H9	118.930	C4	C3	H8	121.954
C4	C5	C6	122.747	C4	C5	H10	117.165
C5	C4	H9	116.658	C5	C6	H11	121.476
C5	C6	H12	121.543	C6	C5	H10	120.088
H11	C6	H12	116.981

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYP/CEP-31G

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	-0.452
2	O	-0.103
3	C	0.022
4	C	-0.370
5	C	0.048
6	C	-0.631
7	H	0.177
8	H	0.311
9	H	0.295
10	H	0.287
11	H	0.211
12	H	0.205

	x	y	z	Total
	1.069	4.807	0.000	4.924
CHELPG
AIM
ESP

	x	y	z
x	7.751	3.506	0.000
y	3.506	18.926	0.000
z	0.000	0.000	3.758

<r²>	196.443
(<r²>)^1/2	14.016

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)