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	hartrees
Energy at 0K	-265.786037
Energy at 298.15K	-265.791169
HF Energy	-265.786037
Nuclear repulsion energy	191.044881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3169	0.82
2	A'	3489	3080	0.09
3	A'	3486	3078	13.11
4	A'	3464	3059	9.52
5	A'	3430	3029	53.31
6	A'	3220	2843	41.78
7	A'	1847	1631	1.01
8	A'	1832	1617	83.02
9	A'	1798	1588	5.80
10	A'	1565	1382	1.26
11	A'	1480	1307	5.70
12	A'	1409	1244	3.15
13	A'	1399	1235	2.03
14	A'	1334	1178	1.96
15	A'	1253	1107	4.85
16	A'	1148	1014	79.43
17	A'	1016	897	2.57
18	A'	598	528	6.15
19	A'	439	387	0.20
20	A'	379	334	2.22
21	A'	147	130	2.06
22	A"	1132	1000	21.10
23	A"	1080	954	3.71
24	A"	1007	889	16.74
25	A"	995	879	1.96
26	A"	899	794	3.63
27	A"	680	600	0.89
28	A"	273	241	2.86
29	A"	202	179	0.76
30	A"	93	82	0.82

Atom	x (Å)	y (Å)
C1	-1.146	-1.596
O2	-1.135	-2.848
C3	0.081	-0.730
C4	0.000	0.616
C5	1.162	1.522
C6	1.059	2.858
H7	-2.099	-1.004
H8	1.054	-1.236
H9	-0.991	1.091
H10	2.150	1.045
H11	0.085	3.358
H12	1.940	3.505

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2514	1.5021	2.4916	3.8794	4.9697	1.1229	2.2289	2.6918	4.2236	5.1050	5.9621
O2	1.2514		2.4422	3.6451	4.9366	6.1125	2.0811	2.7180	3.9414	5.0935	6.3246	7.0578
C3	1.5021	2.4422		1.3486	2.4978	3.7183	2.1979	1.0964	2.1131	2.7257	4.0879	4.6249
C4	2.4916	3.6451	1.3486		1.4733	2.4789	2.6517	2.1312	1.0986	2.1922	2.7431	3.4798
C5	3.8794	4.9366	2.4978	1.4733		1.3397	4.1250	2.7602	2.1955	1.0967	2.1284	2.1302
C6	4.9697	6.1125	3.7183	2.4789	1.3397		4.9883	4.0938	2.7058	2.1155	1.0943	1.0937
H7	1.1229	2.0811	2.1979	2.6517	4.1250	4.9883		3.1619	2.3700	4.7174	4.8783	6.0536
H8	2.2289	2.7180	1.0964	2.1312	2.7602	4.0938	3.1619		3.0978	2.5310	4.6951	4.8232
H9	2.6918	3.9414	2.1131	1.0986	2.1955	2.7058	2.3700	3.0978		3.1409	2.5095	3.7971
H10	4.2236	5.0935	2.7257	2.1922	1.0967	2.1155	4.7174	2.5310	3.1409		3.1000	2.4685
H11	5.1050	6.3246	4.0879	2.7431	2.1284	1.0943	4.8783	4.6951	2.5095	3.1000		1.8606
H12	5.9621	7.0578	4.6249	3.4798	2.1302	1.0937	6.0536	4.8232	3.7971	2.4685	1.8606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.766	C1	C3	H8	117.275
O2	C1	C3	124.729	O2	C1	H7	122.357
C3	C1	H7	112.914	C3	C4	C5	124.472
C3	C4	H9	119.064	C4	C3	H8	120.959
C4	C5	C6	123.507	C4	C5	H10	116.306
C5	C4	H9	116.464	C5	C6	H11	121.633
C5	C6	H12	121.860	C6	C5	H10	120.187
H11	C6	H12	116.507

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B1B95/STO-3G

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	0.077
2	O	-0.172
3	C	-0.098
4	C	-0.068
5	C	-0.081
6	C	-0.151
7	H	0.060
8	H	0.089
9	H	0.085
10	H	0.087
11	H	0.085
12	H	0.088

	x	y	z	Total
	0.481	2.229	0.000	2.281
CHELPG
AIM
ESP

	x	y	z
x	4.731	2.114	0.000
y	2.114	11.402	0.000
z	0.000	0.000	1.076

<r²>	246.011
(<r²>)^1/2	15.685

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)