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	hartrees
Energy at 0K	-269.315239
Energy at 298.15K	-269.320805
HF Energy	-269.315239
Nuclear repulsion energy	194.631511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3250	5.90
2	A'	3194	3194	3.43
3	A'	3180	3180	4.96
4	A'	3158	3158	5.68
5	A'	3149	3149	4.18
6	A'	2897	2897	83.79
7	A'	1818	1818	449.21
8	A'	1738	1738	54.41
9	A'	1682	1682	36.29
10	A'	1465	1465	4.44
11	A'	1426	1426	0.40
12	A'	1342	1342	1.82
13	A'	1335	1335	2.01
14	A'	1277	1277	2.17
15	A'	1205	1205	36.49
16	A'	1128	1128	116.23
17	A'	972	972	3.67
18	A'	612	612	14.99
19	A'	436	436	0.99
20	A'	395	395	4.12
21	A'	157	157	7.09
22	A"	1050	1050	29.37
23	A"	1034	1034	5.37
24	A"	1001	1001	47.64
25	A"	974	974	15.55
26	A"	888	888	7.85
27	A"	657	657	2.47
28	A"	280	280	7.41
29	A"	197	197	1.91
30	A"	92	92	3.50

Atom	x (Å)	y (Å)
C1	-1.097	-1.582
O2	-1.085	-2.786
C3	0.102	-0.740
C4	0.000	0.593
C5	1.127	1.508
C6	0.986	2.830
H7	-2.058	-1.025
H8	1.062	-1.244
H9	-0.991	1.041
H10	2.117	1.066
H11	0.006	3.293
H12	1.841	3.492

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2039	1.4653	2.4356	3.8068	4.8792	1.1101	2.1849	2.6253	4.1646	4.9978	5.8634
O2	1.2039		2.3656	3.5485	4.8300	5.9859	2.0112	2.6431	3.8282	5.0094	6.1756	6.9265
C3	1.4653	2.3656		1.3364	2.4702	3.6779	2.1784	1.0841	2.0899	2.7060	4.0336	4.5753
C4	2.4356	3.5485	1.3364		1.4515	2.4453	2.6174	2.1218	1.0880	2.1697	2.7000	3.4347
C5	3.8068	4.8300	2.4702	1.4515		1.3298	4.0688	2.7531	2.1686	1.0849	2.1073	2.1090
C6	4.8792	5.9859	3.6779	2.4453	1.3298		4.9120	4.0754	2.6665	2.0959	1.0836	1.0814
H7	1.1101	2.0112	2.1784	2.6174	4.0688	4.9120		3.1269	2.3253	4.6693	4.7856	5.9671
H8	2.1849	2.6431	1.0841	2.1218	2.7531	4.0754	3.1269		3.0722	2.5401	4.6582	4.8002
H9	2.6253	3.8282	2.0899	1.0880	2.1686	2.6665	2.3253	3.0722		3.1087	2.4624	3.7457
H10	4.1646	5.0094	2.7060	2.1697	1.0849	2.0959	4.6693	2.5401	3.1087		3.0686	2.4418
H11	4.9978	6.1756	4.0336	2.7000	2.1073	1.0836	4.7856	4.6582	2.4624	3.0686		1.8461
H12	5.8634	6.9265	4.5753	3.4347	2.1090	1.0814	5.9671	4.8002	3.7457	2.4418	1.8461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.694	C1	C3	H8	117.187
O2	C1	C3	124.521	O2	C1	H7	120.654
C3	C1	H7	114.825	C3	C4	C5	124.709
C3	C4	H9	118.731	C4	C3	H8	122.119
C4	C5	C6	123.026	C4	C5	H10	116.869
C5	C4	H9	116.560	C5	C6	H11	121.321
C5	C6	H12	121.663	C6	C5	H10	120.105
H11	C6	H12	117.016

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	0.219
2	O	-0.611
3	C	-0.160
4	C	0.191
5	C	0.048
6	C	-0.519
7	H	0.117
8	H	0.137
9	H	0.139
10	H	0.135
11	H	0.148
12	H	0.155

	x	y	z	Total
	0.951	4.045	0.000	4.155
CHELPG
AIM
ESP

	x	y	z
x	9.267	2.788	0.000
y	2.788	18.057	0.000
z	0.000	0.000	6.210

<r²>	240.251
(<r²>)^1/2	15.500

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)