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	hartrees
Energy at 0K	-269.281551
Energy at 298.15K	-269.287101
HF Energy	-269.281551
Nuclear repulsion energy	194.181356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3252	12.56
2	A'	3199	3199	7.72
3	A'	3185	3185	7.95
4	A'	3160	3160	12.24
5	A'	3154	3154	6.59
6	A'	2896	2896	115.89
7	A'	1832	1832	395.61
8	A'	1751	1751	46.83
9	A'	1691	1691	27.23
10	A'	1473	1473	4.95
11	A'	1437	1437	1.20
12	A'	1350	1350	1.39
13	A'	1341	1341	3.05
14	A'	1284	1284	2.17
15	A'	1208	1208	28.35
16	A'	1129	1129	114.97
17	A'	977	977	4.59
18	A'	613	613	15.48
19	A'	437	437	0.85
20	A'	394	394	4.76
21	A'	156	156	6.31
22	A"	1050	1050	38.85
23	A"	1030	1030	10.61
24	A"	995	995	32.66
25	A"	966	966	30.95
26	A"	881	881	9.03
27	A"	653	653	2.93
28	A"	280	280	8.29
29	A"	200	200	1.41
30	A"	93	93	2.89

Atom	x (Å)	y (Å)
C1	-1.105	-1.586
O2	-1.092	-2.791
C3	0.096	-0.740
C4	0.000	0.596
C5	1.132	1.509
C6	0.999	2.835
H7	-2.069	-1.029
H8	1.056	-1.250
H9	-0.991	1.051
H10	2.123	1.063
H11	0.021	3.309
H12	1.861	3.494

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2046	1.4691	2.4456	3.8188	4.8966	1.1129	2.1870	2.6392	4.1759	5.0229	5.8820
O2	1.2046		2.3697	3.5579	4.8405	6.0019	2.0141	2.6431	3.8426	5.0182	6.2002	6.9431
C3	1.4691	2.3697		1.3391	2.4761	3.6876	2.1840	1.0869	2.0948	2.7129	4.0495	4.5866
C4	2.4456	3.5579	1.3391		1.4543	2.4524	2.6308	2.1261	1.0907	2.1741	2.7133	3.4438
C5	3.8188	4.8405	2.4761	1.4543		1.3328	4.0850	2.7598	2.1718	1.0876	2.1147	2.1141
C6	4.8966	6.0019	3.6876	2.4524	1.3328		4.9346	4.0854	2.6734	2.0991	1.0864	1.0842
H7	1.1129	2.0141	2.1840	2.6308	4.0850	4.9346		3.1325	2.3427	4.6852	4.8157	5.9916
H8	2.1870	2.6431	1.0869	2.1261	2.7598	4.0854	3.1325		3.0794	2.5468	4.6745	4.8110
H9	2.6392	3.8426	2.0948	1.0907	2.1718	2.6734	2.3427	3.0794		3.1147	2.4749	3.7552
H10	4.1759	5.0182	2.7129	2.1741	1.0876	2.0991	4.6852	2.5468	3.1147		3.0764	2.4451
H11	5.0229	6.2002	4.0495	2.7133	2.1147	1.0864	4.8157	4.6745	2.4749	3.0764		1.8486
H12	5.8820	6.9431	4.5866	3.4438	2.1141	1.0842	5.9916	4.8110	3.7552	2.4451	1.8486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.058	C1	C3	H8	116.867
O2	C1	C3	124.522	O2	C1	H7	120.650
C3	C1	H7	114.828	C3	C4	C5	124.801
C3	C4	H9	118.764	C4	C3	H8	122.075
C4	C5	C6	123.208	C4	C5	H10	116.852
C5	C4	H9	116.435	C5	C6	H11	121.543
C5	C6	H12	121.678	C6	C5	H10	119.940
H11	C6	H12	116.779

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: wB97X-D/6-311G*

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	0.103
2	O	-0.305
3	C	-0.277
4	C	-0.186
5	C	-0.189
6	C	-0.435
7	H	0.160
8	H	0.229
9	H	0.221
10	H	0.219
11	H	0.226
12	H	0.233

	x	y	z	Total
	0.892	3.821	0.000	3.924
CHELPG
AIM
ESP

	x	y	z
x	8.171	2.481	0.000
y	2.481	16.879	0.000
z	0.000	0.000	3.892

<r²>	241.174
(<r²>)^1/2	15.530

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)