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	hartrees
Energy at 0K	-269.239500
Energy at 298.15K	-269.245051
HF Energy	-269.239500
Nuclear repulsion energy	193.550971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3116	5.70
2	A'	3207	3055	3.79
3	A'	3192	3040	5.84
4	A'	3168	3017	5.56
5	A'	3155	3006	6.35
6	A'	2883	2746	107.19
7	A'	1841	1754	375.02
8	A'	1754	1671	44.46
9	A'	1693	1613	23.88
10	A'	1445	1376	4.67
11	A'	1410	1343	1.90
12	A'	1324	1261	3.10
13	A'	1318	1256	3.23
14	A'	1255	1196	4.59
15	A'	1191	1134	22.00
16	A'	1131	1078	103.39
17	A'	966	920	5.21
18	A'	606	578	15.54
19	A'	435	414	0.66
20	A'	388	370	4.27
21	A'	153	146	5.85
22	A"	1048	998	24.61
23	A"	1030	981	12.62
24	A"	993	946	21.33
25	A"	965	919	23.71
26	A"	881	839	6.75
27	A"	654	623	1.91
28	A"	281	268	6.48
29	A"	204	195	1.23
30	A"	96	91	2.69

Atom	x (Å)	y (Å)
C1	-1.105	-1.590
O2	-1.091	-2.799
C3	0.099	-0.744
C4	0.000	0.597
C5	1.132	1.514
C6	0.996	2.845
H7	-2.072	-1.021
H8	1.065	-1.256
H9	-0.999	1.051
H10	2.131	1.066
H11	0.008	3.315
H12	1.863	3.508

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2090	1.4717	2.4501	3.8262	4.9076	1.1211	2.1964	2.6434	4.1864	5.0295	5.8989
O2	1.2090		2.3745	3.5665	4.8519	6.0173	2.0301	2.6515	3.8513	5.0314	6.2116	6.9640
C3	1.4717	2.3745		1.3444	2.4830	3.6995	2.1881	1.0938	2.1045	2.7211	4.0598	4.6031
C4	2.4501	3.5665	1.3444		1.4571	2.4591	2.6285	2.1373	1.0976	2.1819	2.7181	3.4561
C5	3.8262	4.8519	2.4830	1.4571		1.3383	4.0854	2.7706	2.1809	1.0945	2.1230	2.1236
C6	4.9076	6.0173	3.6995	2.4591	1.3383		4.9353	4.1018	2.6827	2.1105	1.0936	1.0914
H7	1.1211	2.0301	2.1881	2.6285	4.0854	4.9353		3.1458	2.3336	4.6921	4.8090	5.9993
H8	2.1964	2.6515	1.0938	2.1373	2.7706	4.1018	3.1458		3.0962	2.5546	4.6915	4.8300
H9	2.6434	3.8513	2.1045	1.0976	2.1809	2.6827	2.3336	3.0962		3.1299	2.4774	3.7716
H10	4.1864	5.0314	2.7211	2.1819	1.0945	2.1105	4.6921	2.5546	3.1299		3.0925	2.4565
H11	5.0295	6.2116	4.0598	2.7181	2.1230	1.0936	4.8090	4.6915	2.4774	3.0925		1.8648
H12	5.8989	6.9640	4.6031	3.4561	2.1236	1.0914	5.9993	4.8300	3.7716	2.4565	1.8648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.863	C1	C3	H8	117.002
O2	C1	C3	124.400	O2	C1	H7	121.164
C3	C1	H7	114.435	C3	C4	C5	124.782
C3	C4	H9	118.693	C4	C3	H8	122.135
C4	C5	C6	123.152	C4	C5	H10	116.836
C5	C4	H9	116.525	C5	C6	H11	121.287
C5	C6	H12	121.528	C6	C5	H10	120.012
H11	C6	H12	117.185

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: wB97X-D/cc-pVDZ

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	0.185
2	O	-0.219
3	C	-0.086
4	C	0.026
5	C	-0.058
6	C	-0.010
7	H	-0.005
8	H	0.026
9	H	0.017
10	H	0.020
11	H	0.046
12	H	0.057

	x	y	z	Total
	0.880	3.648	0.000	3.752
CHELPG
AIM
ESP

	x	y	z
x	8.296	2.462	0.000
y	2.462	16.810	0.000
z	0.000	0.000	3.564

<r²>	242.076
(<r²>)^1/2	15.559

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)