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	hartrees
Energy at 0K	-265.745064
Energy at 298.15K	-265.749986
HF Energy	-265.745064
Nuclear repulsion energy	188.256253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3444	3186	0.17
2	A'	3340	3090	0.79
3	A'	3335	3085	7.15
4	A'	3315	3067	3.66
5	A'	3292	3046	35.68
6	A'	3009	2784	60.65
7	A'	1720	1591	2.47
8	A'	1679	1553	58.48
9	A'	1673	1548	14.84
10	A'	1513	1400	0.80
11	A'	1421	1314	2.10
12	A'	1362	1260	4.16
13	A'	1351	1250	0.09
14	A'	1295	1198	2.01
15	A'	1203	1113	3.75
16	A'	1071	991	87.19
17	A'	981	908	1.01
18	A'	578	534	5.10
19	A'	419	388	0.40
20	A'	369	342	1.66
21	A'	145	134	1.67
22	A"	1079	998	21.29
23	A"	1019	943	2.43
24	A"	929	859	14.46
25	A"	925	855	3.41
26	A"	844	781	2.94
27	A"	645	597	0.67
28	A"	261	242	2.42
29	A"	201	186	0.44
30	A"	90	83	0.48

Atom	x (Å)	y (Å)
C1	-1.159	-1.622
O2	-1.144	-2.897
C3	0.080	-0.740
C4	0.000	0.632
C5	1.172	1.545
C6	1.072	2.903
H7	-2.125	-1.019
H8	1.065	-1.248
H9	-1.002	1.110
H10	2.171	1.065
H11	0.091	3.413
H12	1.965	3.553

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2753	1.5214	2.5346	3.9325	5.0458	1.1389	2.2560	2.7367	4.2792	5.1878	6.0451
O2	1.2753		2.4808	3.7101	5.0097	6.2098	2.1192	2.7576	4.0100	5.1662	6.4299	7.1606
C3	1.5214	2.4808		1.3740	2.5320	3.7759	2.2232	1.1084	2.1432	2.7620	4.1526	4.6883
C4	2.5346	3.7101	1.3740		1.4857	2.5119	2.6913	2.1603	1.1103	2.2140	2.7824	3.5206
C5	3.9325	5.0097	2.5320	1.4857		1.3627	4.1770	2.7942	2.2172	1.1084	2.1586	2.1591
C6	5.0458	6.2098	3.7759	2.5119	1.3627		5.0605	4.1511	2.7417	2.1426	1.1052	1.1046
H7	1.1389	2.1192	2.2232	2.6913	4.1770	5.0605		3.1990	2.4074	4.7753	4.9551	6.1349
H8	2.2560	2.7576	1.1084	2.1603	2.7942	4.1511	3.1990		3.1357	2.5630	4.7611	4.8839
H9	2.7367	4.0100	2.1432	1.1103	2.2172	2.7417	2.4074	3.1357		3.1736	2.5488	3.8435
H10	4.2792	5.1662	2.7620	2.2140	1.1084	2.1426	4.7753	2.5630	3.1736		3.1372	2.4967
H11	5.1878	6.4299	4.1526	2.7824	2.1586	1.1052	4.9551	4.7611	2.5488	3.1372		1.8798
H12	6.0451	7.1606	4.6883	3.5206	2.1591	1.1046	6.1349	4.8839	3.8435	2.4967	1.8798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	122.101	C1	C3	H8	117.292
O2	C1	C3	124.766	O2	C1	H7	122.653
C3	C1	H7	112.581	C3	C4	C5	124.562
C3	C4	H9	118.859	C4	C3	H8	120.607
C4	C5	C6	123.676	C4	C5	H10	116.433
C5	C4	H9	116.579	C5	C6	H11	121.662
C5	C6	H12	121.767	C6	C5	H10	119.891
H11	C6	H12	116.571

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: BLYP/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	0.063
2	O	-0.154
3	C	-0.088
4	C	-0.065
5	C	-0.074
6	C	-0.140
7	H	0.051
8	H	0.082
9	H	0.080
10	H	0.082
11	H	0.080
12	H	0.083

	x	y	z	Total
	0.548	2.183	0.000	2.251
CHELPG
AIM
ESP

	x	y	z
x	5.253	2.727	0.000
y	2.727	12.535	0.000
z	0.000	0.000	1.133

<r²>	252.813
(<r²>)^1/2	15.900

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)