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	hartrees
Energy at 0K	-267.700155
Energy at 298.15K	-267.705804
HF Energy	-267.700155
Nuclear repulsion energy	193.862652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3138	7.05
2	A'	3234	3094	3.76
3	A'	3203	3064	5.63
4	A'	3188	3050	3.58
5	A'	3159	3022	5.19
6	A'	2913	2786	110.26
7	A'	1743	1667	179.37
8	A'	1720	1646	85.88
9	A'	1680	1607	10.72
10	A'	1503	1438	5.84
11	A'	1444	1381	1.03
12	A'	1369	1310	1.99
13	A'	1351	1293	1.77
14	A'	1302	1246	4.16
15	A'	1213	1160	10.65
16	A'	1118	1070	111.00
17	A'	993	950	6.86
18	A'	608	582	13.97
19	A'	442	422	0.47
20	A'	387	371	4.64
21	A'	150	143	4.52
22	A"	1077	1031	44.35
23	A"	1060	1014	16.39
24	A"	1020	976	44.49
25	A"	991	948	24.55
26	A"	917	878	13.47
27	A"	669	640	4.04
28	A"	293	281	8.30
29	A"	223	213	0.81
30	A"	105	100	1.56

Atom	x (Å)	y (Å)
C1	-1.074	-1.586
O2	-1.074	-2.817
C3	0.119	-0.743
C4	0.000	0.594
C5	1.111	1.523
C6	0.953	2.850
H7	-2.014	-0.999
H8	1.084	-1.236
H9	-0.998	1.029
H10	2.107	1.092
H11	-0.034	3.300
H12	1.798	3.525

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2305	1.4612	2.4300	3.7997	4.8768	1.1076	2.1860	2.6164	4.1580	4.9953	5.8629
O2	1.2305		2.3925	3.5753	4.8581	6.0177	2.0458	2.6748	3.8465	5.0391	6.2040	6.9618
C3	1.4612	2.3925		1.3417	2.4729	3.6878	2.1482	1.0831	2.0949	2.7048	4.0453	4.5863
C4	2.4300	3.5753	1.3417		1.4480	2.4489	2.5676	2.1261	1.0892	2.1648	2.7063	3.4390
C5	3.7997	4.8581	2.4729	1.4480		1.3363	4.0152	2.7584	2.1660	1.0852	2.1137	2.1173
C6	4.8768	6.0177	3.6878	2.4489	1.3363		4.8594	4.0873	2.6684	2.1028	1.0844	1.0819
H7	1.1076	2.0458	2.1482	2.5676	4.0152	4.8594		3.1062	2.2685	4.6206	4.7330	5.9160
H8	2.1860	2.6748	1.0831	2.1261	2.7584	4.0873	3.1062		3.0763	2.5424	4.6709	4.8143
H9	2.6164	3.8465	2.0949	1.0892	2.1660	2.6684	2.2685	3.0763		3.1057	2.4668	3.7481
H10	4.1580	5.0391	2.7048	2.1648	1.0852	2.1028	4.6206	2.5424	3.1057		3.0752	2.4532
H11	4.9953	6.2040	4.0453	2.7063	2.1137	1.0844	4.7330	4.6709	2.4668	3.0752		1.8452
H12	5.8629	6.9618	4.5863	3.4390	2.1173	1.0819	5.9160	4.8143	3.7481	2.4532	1.8452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.154	C1	C3	H8	117.683
O2	C1	C3	125.242	O2	C1	H7	121.991
C3	C1	H7	112.768	C3	C4	C5	124.816
C3	C4	H9	118.667	C4	C3	H8	122.163
C4	C5	C6	123.121	C4	C5	H10	116.697
C5	C4	H9	116.517	C5	C6	H11	121.315
C5	C6	H12	121.870	C6	C5	H10	120.182
H11	C6	H12	116.815

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B1B95/3-21G

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	0.242
2	O	-0.445
3	C	-0.292
4	C	-0.191
5	C	-0.220
6	C	-0.390
7	H	0.168
8	H	0.236
9	H	0.225
10	H	0.227
11	H	0.216
12	H	0.224

	x	y	z	Total
	0.962	3.734	0.000	3.856
CHELPG
AIM
ESP

	x	y	z
x	7.344	2.484	0.000
y	2.484	15.996	0.000
z	0.000	0.000	2.292

<r²>	240.985
(<r²>)^1/2	15.524

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)