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	hartrees
Energy at 0K	-269.434167
Energy at 298.15K	-269.439736
HF Energy	-269.434167
Nuclear repulsion energy	194.212390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3112	6.36
2	A'	3168	3050	5.86
3	A'	3152	3034	5.50
4	A'	3143	3025	6.39
5	A'	3126	3009	4.11
6	A'	2871	2764	96.55
7	A'	1758	1692	376.60
8	A'	1691	1628	67.16
9	A'	1648	1587	32.75
10	A'	1461	1406	4.46
11	A'	1413	1360	0.20
12	A'	1330	1280	1.73
13	A'	1321	1271	1.91
14	A'	1269	1222	2.02
15	A'	1197	1153	33.60
16	A'	1122	1080	115.12
17	A'	969	933	4.35
18	A'	606	584	16.16
19	A'	433	417	0.69
20	A'	387	373	4.01
21	A'	151	145	6.22
22	A"	1054	1015	43.04
23	A"	1027	989	3.37
24	A"	996	959	20.56
25	A"	967	931	24.37
26	A"	891	858	8.67
27	A"	658	634	2.88
28	A"	285	274	6.96
29	A"	216	208	1.54
30	A"	98	94	2.90

Atom	x (Å)	y (Å)
C1	-1.108	-1.588
O2	-1.092	-2.795
C3	0.091	-0.739
C4	0.000	0.599
C5	1.131	1.509
C6	1.007	2.839
H7	-2.067	-1.028
H8	1.046	-1.252
H9	-0.985	1.059
H10	2.117	1.056
H11	0.035	3.318
H12	1.870	3.490

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2069	1.4689	2.4523	3.8221	4.9059	1.1103	2.1797	2.6502	4.1703	5.0376	5.8868
O2	1.2069		2.3720	3.5660	4.8448	6.0119	2.0175	2.6366	3.8556	5.0131	6.2161	6.9481
C3	1.4689	2.3720		1.3418	2.4776	3.6931	2.1767	1.0840	2.0957	2.7070	4.0575	4.5881
C4	2.4523	3.5660	1.3418		1.4516	2.4549	2.6307	2.1267	1.0872	2.1653	2.7186	3.4425
C5	3.8221	4.8448	2.4776	1.4516		1.3349	4.0823	2.7631	2.1636	1.0847	2.1145	2.1138
C6	4.9059	6.0119	3.6931	2.4549	1.3349		4.9394	4.0911	2.6709	2.0995	1.0832	1.0814
H7	1.1103	2.0175	2.1767	2.6307	4.0823	4.9394		3.1204	2.3509	4.6739	4.8278	5.9925
H8	2.1797	2.6366	1.0840	2.1267	2.7631	4.0911	3.1204		3.0770	2.5450	4.6806	4.8133
H9	2.6502	3.8556	2.0957	1.0872	2.1636	2.6709	2.3509	3.0770		3.1018	2.4786	3.7497
H10	4.1703	5.0131	2.7070	2.1653	1.0847	2.0995	4.6739	2.5450	3.1018		3.0735	2.4460
H11	5.0376	6.2161	4.0575	2.7186	2.1145	1.0832	4.8278	4.6806	2.4786	3.0735		1.8426
H12	5.8868	6.9481	4.5881	3.4425	2.1138	1.0814	5.9925	4.8133	3.7497	2.4460	1.8426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.428	C1	C3	H8	116.441
O2	C1	C3	124.574	O2	C1	H7	121.022
C3	C1	H7	114.403	C3	C4	C5	124.939
C3	C4	H9	118.890	C4	C3	H8	122.131
C4	C5	C6	123.476	C4	C5	H10	116.493
C5	C4	H9	116.172	C5	C6	H11	121.609
C5	C6	H12	121.697	C6	C5	H10	120.031
H11	C6	H12	116.694

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYP/Def2TZVPP

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	0.099
2	O	-0.277
3	C	-0.083
4	C	-0.037
5	C	-0.085
6	C	-0.197
7	H	0.054
8	H	0.110
9	H	0.092
10	H	0.107
11	H	0.100
12	H	0.118

	x	y	z	Total
	1.031	4.060	0.000	4.189
CHELPG
AIM
ESP

	x	y	z
x	9.180	3.086	0.000
y	3.086	18.401	0.000
z	0.000	0.000	5.491

<r²>	241.655
(<r²>)^1/2	15.545

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)