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	hartrees
Energy at 0K	-267.454221
Energy at 298.15K	-267.459842
HF Energy	-267.259820
Nuclear repulsion energy	192.767904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3267	9.09
2	A'	3213	3213	4.95
3	A'	3186	3186	5.28
4	A'	3178	3178	5.67
5	A'	3146	3146	5.44
6	A'	2908	2908	115.66
7	A'	1696	1696	15.40
8	A'	1674	1674	185.32
9	A'	1649	1649	4.79
10	A'	1515	1515	3.92
11	A'	1452	1452	2.28
12	A'	1380	1380	1.03
13	A'	1360	1360	2.30
14	A'	1314	1314	1.79
15	A'	1212	1212	12.22
16	A'	1101	1101	108.40
17	A'	991	991	3.32
18	A'	611	611	12.27
19	A'	439	439	0.72
20	A'	391	391	4.15
21	A'	154	154	4.34
22	A"	1069	1069	42.05
23	A"	1049	1049	17.57
24	A"	1010	1010	22.98
25	A"	979	979	32.93
26	A"	899	899	10.24
27	A"	664	664	3.48
28	A"	288	288	7.40
29	A"	216	216	0.76
30	A"	102	102	1.62

Atom	x (Å)	y (Å)
C1	-1.096	-1.588
O2	-1.094	-2.831
C3	0.106	-0.743
C4	0.000	0.601
C5	1.127	1.523
C6	0.987	2.859
H7	-2.037	-1.004
H8	1.068	-1.243
H9	-0.994	1.048
H10	2.120	1.082
H11	0.008	3.326
H12	1.843	3.523

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2423	1.4693	2.4484	3.8244	4.9113	1.1078	2.1913	2.6389	4.1796	5.0372	5.8958
O2	1.2423		2.4083	3.6020	4.8881	6.0587	2.0559	2.6828	3.8805	5.0632	6.2550	6.9995
C3	1.4693	2.4083		1.3479	2.4858	3.7082	2.1582	1.0845	2.1018	2.7175	4.0702	4.6057
C4	2.4484	3.6020	1.3479		1.4566	2.4646	2.5928	2.1308	1.0901	2.1736	2.7254	3.4544
C5	3.8244	4.8881	2.4858	1.4566		1.3430	4.0492	2.7668	2.1739	1.0864	2.1221	2.1236
C6	4.9113	6.0587	3.7082	2.4646	1.3430		4.9057	4.1027	2.6842	2.1076	1.0851	1.0826
H7	1.1078	2.0559	2.1582	2.5928	4.0492	4.9057		3.1139	2.3017	4.6502	4.7885	5.9614
H8	2.1913	2.6828	1.0845	2.1308	2.7668	4.1027	3.1139		3.0825	2.5512	4.6904	4.8282
H9	2.6389	3.8805	2.1018	1.0901	2.1739	2.6842	2.3017	3.0825		3.1140	2.4886	3.7643
H10	4.1796	5.0632	2.7175	2.1736	1.0864	2.1076	4.6502	2.5512	3.1140		3.0819	2.4569
H11	5.0372	6.2550	4.0702	2.7254	2.1221	1.0851	4.7885	4.6904	2.4886	3.0819		1.8451
H12	5.8958	6.9995	4.6057	3.4544	2.1236	1.0826	5.9614	4.8282	3.7643	2.4569	1.8451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.645	C1	C3	H8	117.402
O2	C1	C3	125.069	O2	C1	H7	121.939
C3	C1	H7	112.992	C3	C4	C5	124.796
C3	C4	H9	118.730	C4	C3	H8	121.953
C4	C5	C6	123.315	C4	C5	H10	116.709
C5	C4	H9	116.474	C5	C6	H11	121.481
C5	C6	H12	121.833	C6	C5	H10	119.976
H11	C6	H12	116.685

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B2PLYP/3-21G

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	0.251
2	O	-0.431
3	C	-0.272
4	C	-0.169
5	C	-0.198
6	C	-0.354
7	H	0.152
8	H	0.214
9	H	0.204
10	H	0.205
11	H	0.195
12	H	0.203

	x	y	z	Total
	0.907	3.530	0.000	3.644
CHELPG
AIM
ESP

	x	y	z
x	7.318	2.408	0.000
y	2.408	15.558	0.000
z	0.000	0.000	2.249

<r²>	244.077
(<r²>)^1/2	15.623

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)